text:
Washington state officials say they're short on hospital staff and running out of ICU beds as Covid resurges
Published Wed, Aug 25 20213:52 PM EDT Updated Wed, Aug 25 20215:50 PM EDT
Rich Mendez@richmendezcnbc
The highly transmissible delta variant makes up 96% of cases in the state and has driven case counts to levels that are "as high as they've ever been in the state of Washington," said Dr. Scott Lindquist, the state's acting chief science officer.
Washington has no critical care beds available in hospitals across the state, putting non-Covid patients who need immediate care at risk.
The state is currently caring for 1,460 Covid patients in its hospitals, an all-time high for the state.
A nurse on infection control accompanies a patient being transferred from the ICU COVID unit to the acute care COVID unit at Harborview Medical Center on May 7, 2020 in Seattle, Washington.
Karen Ducey | Getty Images
The Covid outbreak is so bad in Washington state that hospitals are running out of intensive care beds as the delta variant drives cases near record highs, state health officials said Wednesday.
At least one woman died while waiting for an ICU bed, said Dr. Steve Mitchell, medical director of the emergency department at the Harborview Medical Center in Seattle.
"This patient who was severely ill and unfortunately she actually did pass away in this small hospital when after eight hours of trying, we were unable to find an ICU bed that could help sustain her life at that point," Mitchell said at a press conference with state health officials.
Another patient had to wait six hours for a lifesaving surgery, and one patient had to be transferred to a hospital in Idaho that had a bed available, he said.
"Sadly for large periods of time now, we have reached a point where there are actually no critical care beds that are able to accept those patients throughout our entire state," he said. Hospitals are short on all levels of staff, from janitors to clinical staff, he added.
Cases are approaching all-time highs set in December, currently averaging about 3,200 cases per day over the last week, according to a CNBC analysis of data compiled by Johns Hopkins University. Covid hospitalizations, however, have hit an all-time high at 1,460 Covid patients, officials said. In just the past month, 1,100 new Covid patients were hospitalized, and the number is doubling every 18 or 19 days, state officials said.
All hospitals in the state are "stressed, stretched and strained," said Washington's secretary of health, Dr. Umair Shah. Hospitalizations usually surge a week or two after a surge in cases, but Covid deaths in the state have remained relatively stable.
The highly transmissible delta variant now makes up 96% of cases in the state and has driven case counts to levels that are "as high as they've ever been in the state of Washington," according to Dr. Scott Lindquist, the state's acting chief science officer.
An overwhelming majority, 95%, of Covid hospitalizations in the state from Feb. 1 to Aug. 3 were people who were not fully vaccinated.
Vaccinations across the state have jumped by 21% over the last week and 34% in the past two weeks as the delta variant dominates headlines, officials said.
"We are seeing an uptick in vaccinations among all age groups," said Michele Roberts, acting assistant secretary of the state's department of health.
Most of the increase in vaccination is among older adults as parents worry about the delta variant spreading to kids as they return to school. About 48% of 12- to 15-year-olds in Washington have initiated vaccination, and 54% of 16- to 17-year-olds have initiated vaccination.
"That's about half of the kids who are eligible in our state ... we would love to see those numbers climb, especially with school getting started," Roberts said.
Washington ranks eighth among all states when it comes to how much of the population is fully vaccinated with two doses, about 59.5%, according to Centers for Disease Control and Prevention data as of Aug. 24.
The state has currently vaccinated 71.5% of its population ages 12 and older with at least one dose, according to the state's department of health, but some counties in the state are still lagging behind.
"If we had 70% across the entirety of the state, every neighborhood, every county, every region, we would be in a different place," Shah said.
Some counties have vaccination rates that are well over 90% and other places linger in the 30% range "and that is what concerns all of us," Shah said.
"Unfortunately, if we do not get people vaccinated, and people aren't doing the things they can do to help, then guess what, we are going to continue in this situation," Shah said. "And I know the majority of Washingtonians do not want that."


After a resupply and a zero I left the town of Jablanica for Prenj mountains. Usually the hike out of town isn't the most scenic one. This one's pretty OK. First there's the broken bridge over the Neretva, then the tunnel where the train used to run the through and then there's an uphill hike with scenic views over the Neretva.
Here the GPS-track is a little bit off. Just follow the markers and the trail these will lead you to the village of Ravna and along a spring. In Ravna I was welcomed by not so friendly barking dogs. OK, I almost walked into their garden, but hey, that's were the trail was leading to. After Ravna the trail is new and it slowly gets steep. If it's or has been heavily raining and you're hiking on trailrunners/or with a heavy back pack it might be wiser to do a detour.
Alternative is to walk towards Glogosnica and take a forest road up to Catrnja (about 2-3 hours). All is marked.
The spring after Ravna, mentioned on the GPS track I did not see. This left me with just enough water for the remainder of the day. As mentioned this trail is new, meaning a slow hike while looking for the markers and the trail.
Arriving at the shelter I was happy to find a cistern full of ice-cold water. Milanova is a run down shelter, a new one is being build next to it, but a key is needed for that one.
This is also where I slept, outside since the weather was, again, really nice. I should have put better thought into hanging my food bag: a Puh bit through it and attacked my cheese.
The next morning weather had changed and I hiked up a field of rocks in the mist. Again this was slow hiking. After this I followed old signs that led me into evil bushes of dwarf pines. It's best to follow the GPS and track/sign to Cetina.
After returning on the right trail I discovered I had lost my phone and after backtracking for a bit I considered it truly lost. Bad move for a blogger!
At this time the fog had moved and again warm it was and finally I got to see the stunning mountains I'd been hiking through.
I found the trail to hut Vrutak quite strenuous: there's markings, there's old trail, there's new trail, there's no trail, there's lots of rocks… Navigating through it cost me a lot of energy, probably also since I was hiking alone and wanted to be sure not to wander off trail.
At Vrutak, a locked hut, I met three young Croatian hikers. I was pretty tired and feeling a bit down because I lost my phone and hiking at such a slow pace. They eventually went on hiking to Jezerce, another hut, and invited me to come along.
This hut turned out to be over half an hour off trail and several hundreds of meters downhill. But Jezerce is a brand new and beautiful hut with fresh water coming from a nearby spring.
I later found out that from this hut there's trails running back to the Via Dinarica, so the next day I didn't have to backtrack all the way. Starting at Vrutak is also where the trails are trails again. Here hiking is like hiking on a red carpet. And the next morning I hiked a nice and fast hike to Ruište. Along the way I refilled my water bottles at a nice looking well.
In Ruište the people at the motel didn't speak any foreign language, they did call a taxi to get me to Mostar (there's no public transport or traffic out here).


SAN DIEGO, Nov. 6, 2014 (GLOBE NEWSWIRE) -- Kratos Defense & Security Solutions, Inc. (Nasdaq:KTOS), a leading National Security Solutions provider, today reported third quarter fiscal 2014 revenues of $217.1 million and Adjusted EBITDA of $22.5 million, or 10.4 percent of revenue. For the nine months ended September 30, 2014, Kratos reported revenues of $646.5 million and Adjusted EBITDA of $59.1 million, or 9.1 percent of revenue. In the third quarter, Kratos' Government Solutions Segment (KGS) reported revenues of $174.3 million, a sequential increase of 5.2 percent over the second quarter of 2014. Important KGS programs include Patriot, Aegis, SEWIP, APR 39, AESA, SABR, DDG 1000, LCS, SSAT, AFSAT, MSST and Electromagnetic Rail Gun. In the third quarter, Kratos' Public Safety and Security Segment (KPSS) reported revenues of $42.8 million, a 32.7 percent sequential decline from the second quarter of 2014, and a 17.4 percent decline from the third quarter of 2013. In the third quarter, KPSS and to a lesser extent KGS were adversely impacted by an increased number of competitor protests of new contracts awarded to Kratos, delays in expected contract awards, commencement of work delays, and other items, certain of which are more fully described below under Financial Results and Guidance.
The Company's backlog at September 28, 2014 was $1.0 billion. Including the new $81 million critical infrastructure security system deployment contract award Kratos announced today, which award notification was received by KPSS in July of 2014, with formal execution of the contract documents completed in October, backlog would have been $1.1 billion, and the Company's book-to-bill ratio would have been 1.2 to 1.0. Kratos' bid and proposal pipeline at September 28, 2014 was approximately $7 billion, an over 15 percent increase over June 29, 2014. The increase in Kratos' bid and proposal pipeline is primarily due to new or additional opportunities in KGS, including in the Defense and Rocket Support Services, Unmanned Systems and Modular Solutions areas, and in KPSS.
In the third quarter, Kratos continued to make progress in the unmanned aerial systems area, a major strategic focus for the Company. During the quarter, Kratos received a contract award from a U.S. Federal Government customer for 20 Unmanned Aerial Drone Target Systems (UADTS), which the Company will produce throughout 2015. In the third quarter, the Company completed negotiations with an existing U.S. Government customer for an approximately $75 million order for 75 Kratos UADTS, with a formal contract award expected by the end of fiscal 2014 and production of the aircraft expected to begin in 2015. Kratos recently responded to a request for pricing for approximately 125 UADTS from an existing international customer. Kratos also has completed negotiations and expects to receive an order of approximately $30 million from a new international customer for UADTS in the first half of 2015.
In the third quarter, Kratos had a number of successful flights of its high performance unmanned aerial drone target systems, including a successful customer flight of Kratos' newest UADTS aircraft under a contract that is expected to become a large production program for the Company over the next few years. Kratos is currently contractually scheduled for a number of additional flights of the UADTS platform under this program throughout 2015. During the third quarter, Kratos continued the production of three Unmanned Combat Aerial System (UCAS) aircraft, with flight tests currently planned for late 2015. Kratos' UCAS aircraft are currently scheduled to participate, in simulation, in a certain war game in the fourth quarter of 2014. Kratos experienced no unsuccessful flights for its UADTS in the third quarter.
In the third quarter of 2014, KGS was awarded a new approximately $46 million contract by a U.S. Government customer that was subsequently protested by a competitor, which resulted in a stop work order being issued by the customer to Kratos.
In the third quarter of 2014, KPSS expected to receive an approximately $9.5 million dollar new contract award, which procurement was cancelled by the customer due to a competitor protest. The customer subsequently reprocured the opportunity, which KPSS was successfully awarded in the fourth quarter.
In the third quarter, KPSS was awarded a new security system deployment contract for a large metropolitan area that was subsequently protested by a competitor. The competitor's protest was dismissed by the customer, but the competitor has now requested reconsideration of the dismissal.
In the third quarter of 2014, KPSS expected to receive a multi-million dollar security system deployment award from an existing large global financial customer. This work has now been delayed until 2015.
In July 2014, KPSS was informed that it had been selected for a new $81 million security system deployment single award contract. The formal contract award was ultimately executed in the fourth quarter.
In the fourth quarter, Kratos was informed by the GAO that a competitor's protest of a multi- million dollar new product contract award that KGS received in the second quarter of 2014 had been dismissed, and that Kratos' award was confirmed.
An international order of approximately $30 million for Unmanned Drone Systems, which Kratos has been negotiating with the customer, was expected to be executed in the fourth quarter of 2014 but has been delayed to the first half of 2015.
During the third quarter, Kratos also experienced certain other contract award and commencement of work delays.
Primarily as a result of these factors, and with a U.S. Federal Government Continuing Resolution Authorization (CRA) beginning on October 1, 2014 and no U.S. Federal Fiscal 2015 budget being in place, the Company is updating its previously communicated fourth quarter and full fiscal year 2014 financial guidance. Forecasted fourth quarter fiscal 2014 revenue is now expected to be $225 million to $245 million and Adjusted EBITDA is expected to be $20 million to $23 million. The Company's full year fiscal 2014 financial guidance is now for Revenue of $870 to $890 million and Adjusted EBITDA of $79 to $82 million.
Eric DeMarco, Kratos' President and CEO, said, "During the third quarter, Kratos was successful in being awarded a significant number of new contract and program awards. Our book-to-bill ratio was 1.2 to 1.0, including a new $81 million award we announced today, our backlog increased and our proposal pipeline increased over 15 percent, up to $7 billion, reflecting the increased opportunities we are pursuing. However, we also experienced a large increase in competitor protests of work awarded to Kratos, contract award and other delays that adversely impacted Kratos' expected third quarter results and forecasted fourth quarter, most acutely in our KPSS business. Though we have not lost any major expected awards, unfortunately, as a result of the very challenging industry environment, we believe an increase in competitor protests, contract and other delays will continue for the foreseeable future."
Mr. DeMarco continued, "In spite of these conditions, in the third quarter, KGS, which represents approximately 81 percent of Kratos' business, continued a solid 2014, with increased sequential Revenue and Adjusted EBITDA growth. KGS' sequential organic growth is expected to continue in the fourth quarter of 2014 as we perform on large and established national security related programs and platforms. Accordingly, we currently expect Kratos' fourth quarter 2014 revenues to increase sequentially from the third quarter, and we expect second half fiscal 2014 revenues to be higher than the first half of the year."
Mr. DeMarco concluded, "In the third quarter, we continued to successfully execute on our long term strategic plan, including in the unmanned systems area, and in September we were successful in our most important test flight to date of our newest aircraft for our largest customer. During the third quarter, we also continued working to achieve 'designed in' positions for our products on important new Electronic Warfare, Missile, Radar and ISR programs. We believe that programs in these areas, which are strategic and foundational to U.S. National Security, will go into production over the next few years and will provide a catalyst for our growth."
With the objective of enhancing shareholder value, Kratos also announced today that its Board of Directors has retained an investment banking firm to assist it in formally reviewing its businesses, markets and competitive positioning and to evaluate strategic alternatives, including the potential divestment of certain of its non-core businesses.
Management will discuss the financial results in a conference call beginning at 2:00 p.m. Pacific (5:00 p.m. Eastern) today. Analysts and institutional investors may participate in the conference call by dialing 866-393-0674, referencing the call by ID number 22230357. The general public may access the conference call by dialing (877) 344-3935 or on the day of the event by visiting www.kratosdefense.com for a simultaneous webcast. A replay of the webcast will be available on the Kratos web site approximately two hours after the conclusion of the conference call.
Kratos Defense & Security Solutions, Inc. (Nasdaq:KTOS) is a specialized National Security technology business providing mission critical products, solutions and services for United States National Security. Kratos' core capabilities are sophisticated engineering, manufacturing and system integration offerings for National Security platforms and programs. Kratos' areas of expertise include Command, Control, Communications, Computing, Combat Systems, Intelligence, Surveillance and Reconnaissance (C5ISR), satellite communication systems, electronic warfare, unmanned systems, missile defense, cyber warfare, cyber security, information assurance, and critical infrastructure security. Kratos has primarily an engineering and technically oriented work force of approximately 3,600. Substantially all of Kratos' work is performed on a military base, in a secure facility or at a critical infrastructure location. Kratos' primary end customers are national security related agencies. News and information are available at www.KratosDefense.com.
This news release and filing contains certain forward-looking statements that involve risks and uncertainties, including, without limitation, express or implied statements concerning the Company's expectations regarding its future financial performance, bid and proposal pipeline, demand for its products and services, performance of key contracts, timing and expected impact of integration and cost-cutting activities, expected impact of the Company's initiative to evaluate strategic alternatives, including potential divestiture of certain of its non-core businesses, and market and industry developments, including the potential impacts on the Company's business as a result of sequestration, Federal budget cuts and increased protest actions submitted against the Company's projects by its competitors. Such statements are only predictions, and the Company's actual results may differ materially. Investors are cautioned not to place undue reliance on any such forward-looking statements. All such forward-looking statements speak only as of the date they are made, and the Company undertakes no obligation to update or revise these statements, whether as a result of new information, future events or otherwise. Factors that may cause the Company's results to differ include, but are not limited to: risks to our business and financial results related to the reductions and other spending constraints imposed on the U.S. Government and our other customers, including as a result of sequestration, the Federal budget deficit and Federal government shut-downs; risks of adverse regulatory action or litigation; risks associated with debt leverage and expected cost savings and cash flow improvements expected as a result of the refinancing of our outstanding senior notes; risks that our cost-cutting initiatives will not provide the anticipated benefits; risks that changes, cutbacks or delays in spending by the U.S. Department of Defense may occur, which could cause delays or cancellations of key government contracts; risks of delays to or the cancellation of our projects as a result of protest actions submitted by our competitors; risks that changes may occur in Federal government (or other applicable) procurement laws, regulations, policies and budgets; risks of the availability of government funding for the Company's products and services due to performance, cost growth, or other factors, changes in government and customer priorities and requirements (including cost-cutting initiatives, the potential deferral of awards, terminations or reduction of expenditures to respond to the priorities of Congress and the Administration, or budgetary cuts resulting from Congressional committee recommendations or automatic sequestration under the Budget Control Act of 2011); risks of increases in the Federal government initiatives related to in-sourcing; risks related to security breaches, including cyber security attacks and threats or other significant disruptions of our information systems, facilities and infrastructures; risks related to our compliance with applicable contracting and procurement laws, regulations and standards; risks relating to contract performance; risks related to failure of our products or services; risks of our subcontractors' or suppliers' failure to perform their contractual obligations, including the appearance of counterfeit or corrupt parts in our products; changes in the competitive environment (including as a result of bid protests); failure to successfully integrate acquired operations and competition in the marketplace, which could reduce revenues and profit margins; risks associated with undertaking strategic alternatives, including the divestiture of non-core businesses; risks that potential future goodwill impairments will adversely affect our operating results; risks that anticipated tax benefits will not be realized in accordance with our expectations; risks that a change in ownership of our stock could cause further limitation to the future utilization of our net operating losses; risks that the current economic environment will adversely impact our business; changes in our business, or other reasons; and risks related to natural disasters or severe weather. These and other risk factors are more fully discussed in the Company's Annual Report on Form 10-K for the period ended December 29, 2013, and in our other filings made with the Securities and Exchange Commission.
This news release contains non-GAAP financial measures, including Pro Forma EPS (computed using net income (loss) from continuing operations before income taxes, excluding amortization of purchased intangibles, stock compensation expense, acquisition and restructuring related items and other, unused office space expense, contract design retrofit costs and contract modification adjustment, and the loss on extinguishment of debt, less the estimated tax cash payments), Adjusted EBITDA (which excludes losses from discontinued operations, restructuring and acquisition related items and other, stock compensation expense, unused office space expense, contract design retrofit costs and contract modification adjustment, loss on extinguishment of debt and other and the associated margin rates), and Adjusted Free Cash Flow (which is computed using Cash Flow from Operating Activities less the loss on extinguishment of debt and less Capital Expenditures). Kratos believes this information is useful to investors because it provides a basis for measuring the Company's available capital resources, the actual and forecasted operating performance of the Company's business and the Company's cash flow, excluding extraordinary items and non-cash items that would normally be included in the most directly comparable measures calculated and presented in accordance with generally accepted accounting principles. The Company's management uses these non-GAAP financial measures along with the most directly comparable GAAP financial measures in evaluating the Company's actual and forecasted operating performance, capital resources and cash flow. Non-GAAP financial measures should not be considered in isolation from, or as a substitute for, financial information presented in compliance with GAAP, and investors should carefully evaluate the Company's financial results calculated in accordance with GAAP and reconciliations to those financial statements. In addition, non-GAAP financial measures as reported by the Company may not be comparable to similarly titled amounts reported by other companies. As appropriate, the most directly comparable GAAP financial measures and information reconciling these non-GAAP financial measures to the Company's financial results prepared in accordance with GAAP are included in this news release.


text:
\section{Theoretical approaches}
\label{sec:com_meth}

\input{sections/methods}
\input{sections/numerical_approach}

\section{Results}
\label{sec:Results}

\subsection{Static description}
\input{sections/PECs}

\subsection{Dynamical description}
\input{sections/irradiation_atom}
\input{sections/irradiation_molecule}
\section{Concluding remarks}
\label{sec:Concl.}
\input{sections/concluding_remarks}

\section*{Acknowledgments}
FJDG acknowledges support from the A. von Humboldt foundation for research fellowship.
RCT acknowledges support from DGAPA-\-UNAM PAPIIT-\-IN-\-111-\-820 and LANCAD-\-UNAM-\-DGTIC-\-228.
CMF thanks CONACyT for the postdoctoral fellowship through the project FC-2016/2412.
We also thank to Prof. Marcus Elstner from the Karlsruhe Institute of Technology for
fruitful disussion about the DFTB method.
Results in this paper were obtained using the Seawulf institutional cluster at the Institute
for Advanced Computational Science in Stony Brook University and the
Max-Planck Computing and Data Facility.

\bibliographystyle{iopart-num}

\subsection{Potential energy curves}
\label{subsec:pecs}

As a first step in our study, we calculate the adiabatic potential
energy curves of H and H2 interacting with C$_{18}$.
The absorption of H is strongly dependent on the electronic
structure of the C$_{18}$H system.
We need a correct set of Slater-Koster (SK) parameters.
For this purpose, we tested various SK parameter sets from
the literature \cite{doi:10.1021/jp070186p,Lukose,RAULS1999459,VuongVQ} implemented in
the DFTB+ code, in order to select the most suitable
one for our systems. With appropriate well-chosen SK parameters,
one should be able to model the $s-p$ hybridization in the C$_{18}$H
in good agreement with DFT calculations.
Our first choice is the semi-relativistic, self-consistent charge
set of SK parameters for materials science (MATSCI), which
was successfully used to study the formation of 2D Covalent
Organic Frameworks \cite{Lukose}.
We utilized these parameters in our previous work for the study
of electronic properties of a borophene sheet \cite{novotny}
and hydrogen uptake by carbon, boron doped carbon fullerenes
\cite{DOMINGUEZGUTIERREZ2018189}, and C/B-N nanotubes
\cite{doi:10.1063/1.5079495}.
Our second choice is the set of parameters for solid-state
systems (PBC) \cite{RAULS1999459} that has been used to study
SiC properties and could be applied to organic systems.
As a third option, we consider the long-range corrected SK
parameters for bio and organic molecules \cite{ob2-1-1} (OB2),
which have been used in our previous work for the study of the
effects of hydrogen radiation on a glycine molecule
\cite{MARTINEZFLORES2020108513}.
In order to explore the advantages of the inclusion of the
third order corrections of the DFT energy expansion into the
DFTB approach \cite{doi:10.1021/ct300849w}, we also use the SK parameters called 3OB \cite{VuongVQ} that are focused on the
study of small organic molecules.
The choice of these parameters reflects the fact that the 3OB
were generated to improve hydrogen binding energies, proton
affinities, and proton transfer barriers.
To include van der Waals interactions between H and C in our
computations, we use the following three different levels of
theory for the dispersion corrections: the Slater-Kirwood
polarizable atomic model (SKirk) \cite{PhysRev.37.682},
the Lennard-Jones potential  with parameters taken from the
Universal Force-Field (UFF) \cite{UFF_potentials}, and the
3-body term, included through a damped pairwise London-type
correction (DFTD3) \cite{doi:10.1021/acs.jctc.7b00118}.

In Table \ref{tab:tab1}, the bond lengths of the ground state
geometry configuration of C$_{18}$ are given in units of \AA{}, as
obtained by DFTB in good agreement with the DFT results by Kaiser
et al \cite{Kaiser-K19-365science1299}.
As a consequence of the $sp$ hybridization, we find that the
C$_{18}$ molecule has an alternating bond length resulting of
single and triple bonds between the carbon atoms forming the ring.
We report these alternating bonding lengths by considering a
system of three carbon atoms C(2)-C(1)-C(3). We find that in
general all the SK parameters, i.e. MATSCI, PBC, OB2, and 3OB,
produce the same geometry of the ring molecule.
This confirms the D$_{9h}$ symmetry of this molecule
\cite{Torelli-T0085prl1702,Arulmozhiraja-S08-128jcp114301,Pereira-S20-0jpca0,Baryshnikov-GV19-10jpcl6701} for all cases.

\begin{table}[!t]
\caption{Bond lengths of the C$_{18}$ molecule obtained after an optimization procedure by the DFTB methods and are compared to the DFT data from Kaiser et al. \cite{Kaiser-K19-365science1299}
We report values by using MATSCI, PBC, OB2, and 3OB parameters for the DFTB calculations.
\label{tab:tab1}
}
\centering
\begin{tabular}{l c c c c | c }
\hline
        & \multicolumn{4}{c }{Length (\AA)}  \\
\hline
Bond        & MATSCI & PBC & OB2 & 3OB &  DFT$^{[1]}$\\
\hline
C(1)--C(2)  & $1.25$ & $1.25$ & $1.27$ & 1.25 &  1.20  \\
C(1)--C(3)  & $1.35$ & $1.35$ & $1.35$ & 1.35 &  1.34  \\
\hline
\end{tabular}
\end{table}

In order to calculate the potential energy curves (PECs) of a
C$_{18}$H and C$_{18}$H$_2$, the systems consisting of C$_{18}$
ring and H or H$_2$ are first considered.
The PECs are calculated as $\Delta E(r) = E_{HC}(r)-E_H -E_C$,
where $E_{HC}$ is the total electronic energy of the
C$_{18}$H$_X$ system.
E$_H$ is the energy of the isolated H or H$_2$ and $E_C$ is
the energy of the isolated C$_{18}$ ring.
All the atomic nuclei are fixed during the energy calculations
while the radial directions are chosen with respect to
different adsorbate sites.
We consider absorbate sites that determine the D$_{18h}$ or
D$_{9h}$ symmetry axis of the ring where the H atom or H$_2$
molecule is placed at several positions on a straight line
parallel to the x-y plane starting at the center of the
C$_{18}$ molecule on the direction going through the
C(1)-C(2), C(1)-C(3) bonds, in the radial directions toward
the center of the ring, and in the plane of the ring and the
C atoms location.
We compute the PECs with the DFTB$+$ code considering the
MATSCI, PBC, OB2, and 3OB SK parameters with UFF,
Slater-Kirwood, and DFTD3 dispersion corrections, which help
us to select the SK parameters set to perform MD simulations.

\subsection{Irradiation on C$_{18}$ by Atomic and Molecular Hydrogen }
\label{subsec:irradiation}

The study of the formation of a C$_{18}$H or C$_{18}$H$_2$
molecule is carried out by performing molecular dynamics
simulations using the DFTB approach.
The center of the carbon ring is placed at the origin of the
Cartesian coordinate system, then the ring is energy optimized
and thermalized to 300 K using a Nose-Hoover thermostat
\cite{doi:10.1080/00268979600100761} prior to hydrogen irradiation.
We consider the following impact energies:
0.5, 1, 2, 5, 10, 15, 20, and 25 eV with a commensurate
velocity given by $v = \sqrt{(2E/m)2}$, where $E$ is the
impact energy and $m$ is the mass of the projectile.
We irradiate the C$_{18}$ molecule with 942 hydrogen atoms for
the atomic case and with 471 H$_2$ molecules for the molecular
case.
The initial H and H$_2$ positions start at a distance of 15 \AA{}
measured from the origin of our coordinate system and are randomly
distributed in a target area of 1 nm$^2$ considering a spherical
geometry \cite{DOMINGUEZGUTIERREZ2018189} with the azimuth angle
being in a range of $0 \leq \varphi \leq \pi/2$ and the zenith angle,
defined in the range $–\pi/2 \leq \Theta \leq \pi/2$.
The irradiation occurs atom per atom (or molecule) rather than
in a cumulative process and a thermostat is not used during the
MD simulations for collision dynamics.
In Fig. \ref{fig:fig1} a), we show the initial positions of the
H$_2$ molecules (represented by white spheres) and the C$_{18}$
molecule (depicted as gray spheres) used in this work.
Each H$_2$ molecule has initially a random orientation.
For the collision dynamics, we use the velocity-Verlet algorithm
as implemented in the dftb+ package with a time step of
$\Delta t=0.05$ fs with the total simulation time of 100 fs.
A Fermi-Dirac smearing is applied in the MD simulations with
equivalent electronic temperature of 1000 K.

\begin{figure}[!t]
   \centering
   \includegraphics[width=0.48\textwidth]{Figures/fig1a.png}
   \includegraphics[width=0.48\textwidth]{Figures/fig1b.png}
   \caption{(Color on-line). Schematic view of the initial
   positions for H$_2$ projectiles with random orientations
   and the C$_{18}$ molecule in a).
   The carbon ring is set at the origin of the coordinate
   system, in the x-y plane.
   We also include a representation of the scattered and
   adsorbed H atom by showing them as yellow spheres.
   In Fig. \ref{fig:fig1} b), we show the interpretation of
   the transmitted and reflected H atoms by introducing a
   plane that divides the incident projectiles from the
   scattered region that is vertical along the z axis and
   perpendicular to the plane formed by the C$_{18}$ molecule,
   which determines the number of transmitted and reflected atoms.
   Color code: H atoms are illustrated as white spheres,
   meanwhile C atoms are presented by gray spheres.  }
   \label{fig:fig1}
\end{figure}

Once the carbon ring and the atomic or the molecular hydrogen
projectiles are prepared, the MD simulations are performed with
the dftb$+$ code.
The analysis of the MD simulations is done by quantifying the
number of H atoms $N^{a,s}$, that are absorbed, $a$, or scattered,
$s$, by the carbon ring.
From the output file of our simulations, we compute the distance
$d_f = \sqrt{x^2+y^2+z^2 }$ from the final position of each H
atom, defined by $x$, $y$, and $z$, to the center of the carbon
ring.
Scattered and adsorbed H atoms are shown in Fig. \ref{fig:fig1}
a) by yellow spheres.
Bound atoms are commonly found with $d_f  < 7$ \AA{}, and
scattered atoms have a $d_f \gg 7$ \AA{}.
The adsorption and scattered probabilities are calculated as
$N^{a,s} /N_T$ for each impact energy with $N_T$ defined as
the total number of impinging projectiles.
The scattering particles can be divided into transmitted
and reflected projectiles.
Thus, we compute the angle between the associated vectors to
the initial $\vec r_i$ and final $\vec r_f$ positions of the H
atom as angle $\theta_t = \arccos{\left( \hat r_i \cdot \hat r_{\textcolor{red}{f}} \right)}$, with
$\hat r_{i,\textcolor{red}{f}}$ normalized vectors.
The final commensurate velocity of the projectile is computed
from the output data of the MD simulations as
$v_f =\sqrt{v_x^2+v_y^2+v_z^2 }$ where $v_i$ is the final
velocity component in the x, y, and z directions.
In this way, H atoms with $\pi/2 < \theta_t < 3\pi/2$ and a
$v_f$ similar to the initial velocity are considered as
transmitted, otherwise the projectiles are identified as
reflected, as shown in Fig. \ref{fig:fig1} b).
The probability of these processes is calculated as $N^{β,t} /N_{st}$
where $N^{β,t}$ is the number of reflected ($\beta$) or
transmitted ($t$) H atoms and $N_{st}$ is the total number
of scattered H atoms.
This ratio provides an insight of the probability of a
C$_{18}$H or C$_{18}$H$_2$ molecule formation due to
hydrogen irradiation as a function of the irradiation energy.

\subsection{Molecular hydrogen irradiation}

 In order to study the formation of a C$_{18}$H molecule by
 molecular hydrogen irradiation, we define different events that
 are observed in our MD simulations: The first event is labeled
 as \textbf{Dyn. 1}, where the H$_2$ molecules are adsorbed by
 the carbon ring with the hydrogen atoms being bound to one or
 two neighboring C atoms.
 The formation of a C$_{18}$H$_2$ molecule is observed.
 In the second event called \textbf{Dyn. 2} the hydrogen
 molecules are dissociated and one H atom becomes bound to the
 carbon ring, while the second H atom is scattered.
 The formation of C$_{18}$H molecules is found.
 In the third event named as \textbf{Dyn. 3}, kinetic energy of
 the projectile is high enough to break the bond of the H$_2$
 molecule when irradiating the carbon ring.
 Here the hydrogen molecule is dissociated and scattered while
 the carbon ring remains in the initial geometry shape.
 Finally, the \textbf{Dyn. 4}  case, where the most common event
 observed in our MD simulation is the repulsion of the H$_2$
 molecule by the carbon ring without dissociating the H$_2$ molecule.
 This event is observed in the whole impact energy range, regardless
 the choice of the SK parameters and level of theory for the
 dispersion corrections.
 The probabilities of the different events are computed as:
 $N_E/N_T$ where $N_E$ is the number of cases of each event and
 $N_T$ is the total number of H$_2$ molecules.
 The visualization of the dynamics of these events is included in
 the supplementary material.

\begin{figure}[!b]
   \centering
   \includegraphics[width=0.48\textwidth]{Figures/fig7_a.png}
   \includegraphics[width=0.48\textwidth]{Figures/fig7_b.png}
   \caption{(Color on-line). Probability of adsorption and
   scattering for H$_2$ molecules as a function of the impact
   energy.
   a)  The results for the OB2-UFF approach.
   b) for the 3OB-DFTB3 correction terms.
   Also shown are the probabilities of different events:
   adsorption
   of a H$_2$ molecule (Dyn. 1); adsorption of a H atom and H
   scattered (Dyn. 2); a H$_2$ molecule is dissociated and
   scattered
   (Dyn. 3); and a H2 molecule is scattered (Dyn. 4).}
   \label{fig:fig7}
\end{figure}

In Fig. \ref{fig:fig7}, we report results for the probability of
adsorption and scattering of H atoms as a function of the impact
energy for the OB2 and 3OB SK parameters in a) and b), respectively.
The probabilities are calculated as follows: $N_{p}/N_{ta}$ with
$N_p$ the number of scattered or adsorbed H atoms and $N_{ta}$ is
the total number of H atoms (twice the number of H$_2$ molecules).
In Fig. \ref{fig:fig7}a), we notice that the H$_2$ molecule is not
bound to the carbon ring for impact energies below 2 eV (lower
panel), in agreement to the results present by the PECs in
Fig. \ref{fig:fig4}b).
H atoms are bounded to the C$_{18}$ molecule in the impact energy
range of 5 to 15 eV, where the H$_2$ impact has enough kinetic energy
to break the 4.5 eV H-H bond.
For impact energies higher than 2 eV, the scattered H$_2$ molecule
can be dissociated and this event is dependent on the impact energy.
However, one single H atom of the dissociated H$_2$ molecules is
bound to the carbon ring in an impact energy range of 5-15 eV.
The event Dyn. 1 is only observed at 5 eV, where a H atom is first
bound to one C atom, leaving the second H atoms free to travel
around the carbon ring until it is bound to a C atoms at a
symmetrical position respect to the first H atom.
Fig. \ref{fig:fig7} b) shows the results obtained by performing
MD simulations with 3OB SK parameters with DFTD3 dispersion
corrections and considering hydrogen bonding corrections.
The results for scattered H atoms and molecules differ drastically
with respect to those presented by OB2 SK parameters with UFF
dispersion corrections.
The probability of scattering reaches a minimum at 2 eV, which is
also an important energy range for the atomic case.
Probabilities for scattered H atoms do not significantly changes
for impact energies higher than 2 eV.
The probabilities for the \textbf{Dyn. 3} and \textbf{Dyn. 4} events are similar,
where the dissociation of a H molecule and the
reflection/transmission of a H molecule is possible at same
energies.
However, the probability of a dissociated and scattered H molecule
is bigger in an impact energy range of 2 to 20 eV. On the other
hand, the formation of a C$_{18}$H and C$_{18}$H$_2$ molecules is
possible in an impact energy range of 1-10 eV.
The OB3+DFTD3 results present notable differences when compared
to those for OB2+UFF calculations.
The formation of a C$_{18}$H$_2$ molecule is observed at 5 eV for
the latter and at 2 eV for the former.
This is an effect of the inclusion of HH repulsion contribution
in the DFTD3 dispersion corrections.
Here, the molecule is formed when the H$_{2}$ molecule is dissociated
with a H atom bound to a C atom and the second H atoms is bound
to the first nearest neighbor C atom.
A C$_{18}$H can be formed at impact energies between 1 and 5 eV,
as reported by the 3OB+DFTD3 results.

\begin{figure}[!b]
   \centering
   \includegraphics[width=0.48\textwidth]{Figures/fig8_a.png}
   \includegraphics[width=0.48\textwidth]{Figures/fig8_b.png}
   \caption{(Color on-line). Distribution of the final position of H
   atoms that form a C$_{18}$H$_2$ molecule as obtained by
   OB2+UFF in a) and by 3OB+DFTD3 in b) after irradiation dynamic by H$_2$.
   We include the most common final shape of the carbon ring.
   For the formation of C$_{18}$H$_2$ molecules, we differentiate
   the hydrogen atoms bound to the C$_{18}$ molecule according to
   the {\bf Dyn. 1} event, where the H$_2$ is dissociated and
   the H atoms are bound to the carbon ring.}
   \label{fig:fig8}
\end{figure}

In Fig. \ref{fig:fig8}, we present all cases for the formation
of a C$_{18}$H$_2$ molecule.
In Fig \ref{fig:fig8} a), we show the results for the OB2+UFF and
in \ref{fig:fig8} b) for 3OB+DFTD3, according to the {\bf Dyn. 1} and
{\bf Dyn. 2} events.
Attention needs to be paid to the H atoms at the inside region
of the carbon ring as the hydrogen atom is not located in the C
ring.
We also include the most common shape of the carbon ring at the
final time of the MD simulations for both cases.
Notice that the carbon ring is completely deformed by the binding
of two H atoms for the OB2+UFF case.
Interestingly, the H atoms are symmetrically bound to two
different carbon atoms, one at one side of the ring and the other
at opposite side. This produces a semi-elliptic shape of the
C$_{18}$H$_2$ ring.
Results for the 3OB+DFTD3 case present a formation of the
C$_{18}$H$_2$ molecule in a systematic way.
The H atoms are bounded to the first nearest C atom and the
final shape of the carbon ring is barely affected.
Only one half of the ring is deformed when the H atoms are bounded
to the C atoms.
Besides, the H atoms are mainly bounded to the C ring at the
outside region, in good agreement with the atomic case.
Of main importance is that we haven't observed fragmentation of
the C$_{18}$ molecule by irradiation of hydrogen.
This shows that the C$_{18}$ molecule ring is stable and thus a
good candidate for hydrogen absorption or detection.
The formation of C$_{18}$H$_{2}$ molecule suggests the use of
the 3OB+DFTD3 parameters for a study of the formation of a
C$_{18}$H$_n$ molecule, with $n > 2$ in a cumulative process,
which is work in progress and we will report its outcome
elsewhere.

\subsection{SCC-DFTB method}

DFTB is approximately 100 times more expensive than the classical force fields and up to 100 times cheaper than density functional theory. Thus, it fills the gap between classical force fields and density functional theory and is an attractive candidate for direct molecular dynamics simulations of bulk phase and condensed matter \cite{doi:10.1021/ct300849w,doi:10.1021/jp070186p,Elstner-M01-263cp2,PhysRevB.58.7260}.
DFTB is an approximate density functional theory in which only
valence electrons are treated quantum mechanically while all core
electrons and nuclei are approximated via pairwise interatomic
repulsive potential

\begin{equation} \label{eq1}
\begin{split}
E & = \sum_i 2f_i \langle \phi_i | H_{core} | \phi_i \rangle +
\frac{1}{2}S \sum_{\substack{A,B \\ A\neq B}} \gamma^{AB}\Delta q^A \Delta q^B \\
& + \sum_{A>B}^{Atom}E_{rep}^{AB}
+\frac{1}{2} S
\left( \sum_{l' \in A} W_{All'}m_{Al'}
+ \sum_{l'' \in B} W_{Bl'l''}m_{Bl''} \right)
\end{split}
\end{equation}

Here $f_i$  is an occupation number (typically 0 or 1) and $i$
runs over all molecular orbitals.
The first term describes the interaction of valence electrons
with core ions (nuclei and core electrons).
The second term is responsible for electron-electron interaction.
The symbols $\Delta q^A$  and  $\gamma^{AB}$ are, respectively,
a charge at center $A$ and a chemical hardness-based parameter
describing electron-electron interactions between centers $A$
and $B$;
$\gamma^{AB}$ depends on the interatomic distance;
and the matrix $S$ is the overlap term.
The third term describes the interaction between core ions and is obtained
from a fit.
An important feature of DFTB that is often missing in standard
DFT is a correct Coulomb asymptotic behavior for interaction of charged molecules \cite{doi:10.1021/ct300849w,PhysRevB.58.7260}.
This is due to the fact that $\gamma^{AB}$, in the
electron-electron repulsion term, behaves as $1/R_{AB}$ for
large interatomic distances.
The last term corresponds to the spin contribution and depends
on the spin channel, $\sigma$.
Here, the spin coupling constant $W_{All'}$ defines the spins
interaction where $l$ and $l'$ are shells on the same atom.
The spin polarization $m_{Al'}$ is the difference between the
Mulliken charges on spin up and down of the atom and is given
as $m_{Al'} = q_{Al \uparrow}-q_{Al' \downarrow}$
\cite{doi:10.1021/jp070186p}.
DFTB provides also inexpensive tools for the description of
lowlying excitations.
Higher energy electronic excitations are less reliable.
This limitation is a result of inherently minimal basis set
(Slater type orbitals).
Higher energy excitations can be included through all electrons
DFT approaches and extended basis set. The DFTB approach, as
implemented in the publicly available dftb+ code \cite{doi:10.1021/jp070186p,dftb} version 19.1, is used in
this work.
Molecular Dynamics simulations are performed by using the DFTB
method with a velocity-Verlet algorithm \cite{doi:10.1021/jp070186p,PhysRevB.58.7260,doi:10.1021/ct300849w,Elstner-M01-263cp2}.

\subsubsection{Atomic H projectiles}
\label{subsec:c18hformation}

\begin{figure}[!b]
   \centering
   \includegraphics[width=0.48\textwidth]{Figures/fig5_a.png}
   \includegraphics[width=0.48\textwidth]{Figures/fig5_b.png}
   \caption{(Color on-line). Probability of adsorption and
   scattering of H projectiles as a function of the impact energy
   when irradiating a C$_{18}$ molecule with the DFTD3 dispersion
   corrections for OB2 parameters in a) and for the 3OB SK ones
   in b).
   Probability of transmission and reflection of the H
   projectiles are shown in the inset graph.
   Note that the probability of scattering $P_s = P_{\beta}+P_t$
   with $P_{\beta,t}$ is the probability of reflection ($\beta$)
   or transmission ($t$) (See text for details). }
   \label{fig:fig5}
\end{figure}

In Fig. \ref{fig:fig5}, we report the probability of adsorption
and scattering of a hydrogen atom as a function of the impact
kinetic energy.
Standard error bars, as obtained by the statistics of our
sampling, are included in the results.
The obtained results by the Slater-Kirwood, UFF, DFTD3 dispersion
corrections are similar for impact energies higher than 5 eV for
OB2 (Fig. 5a) and 3OB (Fig. 5b) SK parameters.
Note that the number of reflected and transmitted H atoms for
impact energies higher than 5 eV is similar for both dispersion
SK parameters.
In this impact energy range, the interaction between the carbon
ring and the H impact is negligible and the two methods report
similar results.
The OB2 MD simulations results show different behavior for the
number of H atoms bound to the C ring due to the sp orbital
hybridization.
The 3OB simulations results are more stable with respect to the
dispersion corrections included in these calculations.
However, an important difference is observed at 2 eV where
40 \% of the H atoms are bound for the OB2 MD simulations while
20 \% of them form a C$_{18}$H as obtained by the 3OB MD
simulations.
This can be understood from the PECs of these SK parameters
(Figs. \ref{fig:fig2}-\ref{fig:fig3}), where the potential well
at the outer region of the carbon ring is deeper or wider for
the OB2 SK parameters than those reported by the 3OB SK ones at
the same interaction distances.

\begin{figure}[!t]
   \centering
   \includegraphics[width=220pt,height=200pt]{Figures/fig6_a.png}
   \includegraphics[width=230pt,height=220pt]{Figures/fig6_b.png}
   \caption{(Color on-line). a) Distribution of the final positions
   of H atoms bounded to the carbon ring at 2 eV for OB2 and 3OB
   MD simulations with DFTD3 dispersion corrections.
   We show the most common final geometry shape of the C$_{18}$
   molecule when a H atom is bound to it.
   b) The average C-H bond rates as a function of their spatial
   position at 1, 2, and 5 eV for OB2 and 3OB MD simulations.
   The vertical dotted line at 3.75 \AA{} depicts the radius of
   the C$_{18}$ molecule.
   The atomic geometry of the C-H bonding is included where the
   angle between the C(1)-C(2)-C(3) atoms is $\theta_t= 110^o$
   (Carbon atoms are represented by grey spheres and the hydrogen
   atom is shown by a white sphere).}
   \label{fig:fig6}
\end{figure}

In Fig. \ref{fig:fig6} a), we show the position distribution of
all the events of the H impacts that end up bounded to the carbon
ring at initial impact energy of 2 eV for the OB2 and 3OB MD with the
inclusion of DFTD3 dispersion corrections.
We find that the most dominant final geometry of the C$_{18}$H
molecule is where one half of the original carbon ring is deformed
by the presence of the hydrogen bound to the C$_{18}$ ring, while
the second half of the ring preserves its original shape.
This geometry is observed in all cases where C$_{18}$H is formed
regardless of the impact energy and SK parameters used in the MD
simulations.
This confirms that DFTB models properly the $sp$-hybridization of
the valence electrons, which evolves from  $sp$ to  $sp^2$
hybridization in the process of formation of C$_{18}$H.
However, the distribution of H atoms bound to the carbon ring
depends on the SK parameters used in the MD simulations.
The H atom is more likely to be bound to the C ring outside and
directly to a C atom, as follows from the PECs for the atomic case.
On the other hand, the 3OB MD simulations show the formation of a
C$_{18}$H molecule with different position of the H atom:
The H atom is sometimes bound to the C ring at the inside region,
though still more likely to be bound at the external region.
In Fig. \ref{fig:fig6} b), we report the C-H bond probabilities
a function of the distance $R = \sqrt{x^2+y^2}$, where $x$ and $y$
are the final position of the H atoms bound to the carbon ring.
As shown in Fig. 6a) for the 2 eV, OB2 MD simulations (hollow
symbols) model the formation of the C$_{18}$H molecule with a H
atom bound outside for different impact energies.
However, the 3OB MD simulations (solid symbols) agree well with
those for OB2 at 1 eV.
The H atom can also be bound to the C ring at the inside region
for an impact energy of 5 eV according to the 3OB SK parameters.
At 2 eV, the H atom can be found in a distance range of 1-5 Å.
We notice that C atoms, in the C$_{18}$H molecule, form an angle
of $110^o$ between the three carbon atoms in the vicinity of the
H atom, as shown in the inset of the figure.
The C-H bonding modifies half of the geometry of the C$_{18}$ molecule
due to $sp$ hybridization.
The visualization of the formation of the C$_{18}$H molecule,
by using 3OB SK parameters with DFTD3 corrections, is provided
in the supplementary material.

\subsubsection{PECs: Atomic case}
\label{subsubsec:atomic}

In Figs. \ref{fig:fig2} and \ref{fig:fig3}, we present the
PECs obtained for a hydrogen atom and a carbon ring molecule
placed at a distance $r$ from the center of the ring by
considering different SK parameters that describe the electronic
structure of C$_{18}$ and its interaction with a H atom.
In Fig. \ref{fig:fig2} a), the hydrogen atom is displaced
perpendicular to the plane of the C$_{18}$ molecule passing
through the center of the ring. The standard results, obtained
without dispersion corrections, show that the hydrogen atom cannot
be bound to the carbon ring at this adsorbate configuration.
The inclusion of dispersion corrections in the computation of
the PECs improves the bonding energy to 0.039 eV for the Slater
Kirwood approach, 0.032 eV for the UFF, and 0.051 eV with the
DFTD3.
This is still a too small binding energy to bind H at the center of
the ring.
In Fig. \ref{fig:fig2} b), H atoms are placed along a parallel
line on the plane of the carbon ring, going through a C atom.
This geometry shows different results when varying the SK
parameters.
MATSCI and OB2 parameters bind a hydrogen atom outside the
carbon ring, at a distance of 4 \AA{} from the origin of the ring
or 0.6 Å from the carbon atom.
We find that the OB2 parameters, which are obtained for
biomolecules in gas phase, show the largest binding distance and
energy.
Since the SK parameters are obtained from different training
data sets or reference molecular systems, the results vary for
the bond length and binding energy.
MATSCI and PBC parameters are obtained for modeling a solid-state
system and cannot model properly our present cases.
The DFTD3 includes the spin-same-spin and spin-different-spin
constants for all combinations of atomic shells and one-center
exchange-like terms for the multicenter integrals
\cite{doi:10.1021/acs.jpca.5b01732}.
In Fig. \ref{fig:fig2} b), we observe that the H atom is bound
to the C$_{18}$ with an energy of 1 eV, which is the result of the
inclusion of the DFTD3 dispersion corrections, where the total
energy of the system is expressed as $E=E_{DFTB}+E^{(2)}_{disp}+E^{(3)}_{disp}$,
considering 2- and 3-body contributions in the calculations.
Our results indicate that the 3OB SK parameters are a good choice
to perform MD simulations to emulate the interaction of the
carbon ring with the hydrogen projectile.

\begin{figure}[!t]
   \centering
   \includegraphics[width=0.9\textwidth]{Figures/fig2.png}
   \caption{(Color on-line). a) Potential energy curves for the formation of a C$_{18}$H molecule for several SK parameters including dispersion corrections.
   A schematic of the positions  of the hydrogen atom and the
   carbon ring is shown as an inset.
   a) The hydrogen atom is placed along the $D_{9h}$ symmetry axis.
   b) The hydrogen atom is placed on the plane of the C$_{18}$
   molecule and passes through a C carbon atom. (color code:
   white spheres represent hydrogen atoms and carbon are depicted
   as gray spheres.) See text for discussion.}
   \label{fig:fig2}
\end{figure}

\begin{figure}[!b]
   \centering
   \includegraphics[width=0.9\textwidth]{Figures/fig3.png}
   \caption{(Color on-line). Potential energy curves for C$_{18}$
   and a H atom as a function of the distance.
   Here, we consider two different adsorbate sites, which are
   shown schematically as an inset in the figure.
   Different SK parameters and dispersion approaches are
   tested.
   Color code and labels are the same as in Fig. \ref{fig:fig2}}
   \label{fig:fig3}
\end{figure}

In Fig. \ref{fig:fig3}, we show results for the PECs for the two
adsorbate sites, consisting of the hydrogen atom passing through
the bridge between the C(1)-C(2) and C(1)–C(3) bonds according
to the $D_{9h}$ symmetry of the carbon ring.
In Fig. \ref{fig:fig3} a), we present the results when the H atom
is placed between the line that joins the C(1)-C(2) atoms.
We observe that the different SK parameter sets show differences
in the PECs, but the inclusion of dispersion corrections does not
affect the results.
The PBC SK parameters show a repulsion of the hydrogen atom in
the inner part of the carbon ring, consequently, the formation
of C$_{18}$H at the inside ring is not possible with these parameters.
MATSCI SK parameters model the formation of a C$_{18}$H with a
hydrogen bonding inside and outside the carbon ring.
In addition, the OB2 parameters model a C$_{18}$H molecule with
a hydrogen atom bound outside of the ring.
However, the repulsion region inside the carbon ring is similar
to that obtained by the PBC SK parameters.
With the 3OB SK parameters, we get that H bounds more favorable
outside of the carbon ring.
Although the repulsion region inside the C$_{18}$ is similar to
the results presented by OB2 and PBC, the H atom can be bounded
to the carbon ring in this region.

In Fig. \ref{fig:fig3} b), we present results for the adsorbate
site defined in the bridge between the C(1)-C(2) carbon atoms.
The results are similar to those reported in Fig. \ref{fig:fig3}
a), and the hydrogen atoms can be bounded to the carbon ring at
the outside region.
The PBC SK parameters show slight differences when comparing
the C(1)-(C3) to the C(1)-C(2) bond which, in principle, reflects
the proper binding of a H to the C$_{18}$ molecule resulting from
a $D_{9h}$ target symmetry.
In summary, the H atom is more likely to be bound to a C atom to
form a C$_{18}$H molecule.

\subsubsection{PECs: Molecular case}
\label{subsubsec:molecular}

\begin{figure*}[!b]
   \centering
   \includegraphics[width=0.90\textwidth]{Figures/fig4.png}
   \caption{(Color on-line). Potential energy curves for the
   interaction of a C$_{18}$ with a H$_2$ molecule placed along
   the symmetry axis perpendicular to the ring plane and at
   the center of the carbon ring in a) and by considering
   three different adsorbate sites in b).
   The positions of the H$_2$ molecule center of mass follow
   straight lines to the different adsorbates site as shown
   in Fig \ref{fig:fig2} and \ref{fig:fig3}.
   Hydrogen-hydrogen repulsion corrections are considered in
   the computation of the PECs.
   Similar results are obtained for perpendicular and parallel
   orientation of the H$_2$ molecule respect to the plane formed
   by the carbon ring.
   See text for discussion.}
   \label{fig:fig4}
\end{figure*}

In Fig. \ref{fig:fig4}, we compute the PECs of the interaction
of a H$_2$ molecule at different adsorbate sites of the C$_{18}$
molecule by considering two orientations of the H$_2$ molecule,
one horizontal and the other vertical with respect to the plane
of the ring molecule.
The center of mass of the hydrogen molecule is set at different
locations along a line that goes through the three absorbate sites
of the carbon ring.
In Fig. \ref{fig:fig4} a), we present the PEC results by using the same
MATSCI, PBC, OB2, and 3OB SK parameters with UFF and DFTD3
dispersion corrections for a H$_2$ where the center of mass of the
hydrogen molecule follows a line
perpendicular to the plane formed by the carbon ring.
The inset figure shows two different orientation of the H$_2$
molecule, where white spheres represent a hydrogen molecule with
an orientation parallel ($\parallel$) to the carbon ring plane,
while silver spheres show a H$_2$ molecule perpendicular ($\perp$)
to the C$_{18}$ molecule plane.
Hydrogen bonding corrections \cite{doi:10.1021/ct200751e} are
included during the computation of the PECs.
Both orientations of the hydrogen molecule present a bonding
energy of 0.08 eV for the UFF dispersion, while an energy bonding
of 0.07 eV is shown by the DFTD3 results in the PEC.
Both orientations of the hydrogen molecule are favorable for
binding H$_2$ to the C$_{18}$ molecule at this adsorbate site.

In Fig. \ref{fig:fig4} b), PECs for three different adsorbate
sites are presented.
We do not find significant differences between the results for
the two orientations of the H$_2$ molecule.
Thus, we present only results for the perpendicular orientation
case.
The results obtained by using UFF dispersion corrections show
a small energy bonding of 0.02 eV outside of the carbon ring
(at a distance of 0.6 \AA{} from the C atom) for most of the SK
utilized in the calculations.
The lower panel of Fig. \ref{fig:fig4} b) shows results for the
DFTD3 dispersion corrections and hydrogen-hydrogen repulsion
contributions.
MATSCI and OB2 SK parameters results are affected by the inclusion
of DFTD3, as shown by the comparison to the results obtained with
UFF corrections.
Also, MATSCI and OB2 SK parameters yield that the H$_2$ molecule
can be bound at both sides of the carbon ring.
The 3OB SK parameters results with DFTB3 dispersion corrections
show similar behavior with those obtained by UFF.
The energy bonding is small and the H$_2$ molecule is not
attracted to the carbon ring.
Consequently, the formation of a C$_{18}$H molecule can be
feasible by dissociating the H$_2$ molecule through the
collision dynamics (see below).

Consequently, the results presented for the OB2 and 3OB SK
parameters are suitable to model the interaction of the C$_{18}$
molecule with molecular hydrogen and will be used to perform
the QCMD simulations.
The later includes DFTD3 dispersion corrections
(hydrogen-hydrogen repulsion contributions).

\section{Introduction}
\label{sec:intro}

The electronic structure of carbon atoms produces various
allotropic forms.
These forms include, for example, ball shapes of
buckminsterfullerene, nanotubes, nanobuds, nanoribbons
and 2D structures such as graphene.
More unusual forms of carbon exist, one of them being
just recently reported by Kaiser et al.
\cite{Kaiser-K19-365science1299}.
This allotrope is a ring of eighteen carbon atoms, named
cyclo[18]carbon or C$_{18}$.
The C atoms are connected by alternating triple and single bonds,
forming a polyyne and a cyclocarbon.
The various allotropic forms are a distinctive feature of
the $sp$-hybridization of carbon valence electrons.
H\"uckel's rule predicts an aromatic structure with no bond
length alternation for planar, cyclically conjugated systems
with $(4m + 2)$ $\pi$-electrons, where $m$ is a natural number
related to C$_N$ carbon rings with $N =4m+2$ as the number
of C atoms \cite{Fowler-PW09-15chem6964}.
Hoffmann predicted double aromatic stabilization consequence
of two orthogonal ring currents in C$_{18}$
\cite{Hoffmann-R66-22tetrahedron521}.
Thus, a theoretical debate started on the chemical structure
of cyclo[$N$]carbons with conclusions which have so far depended
on the theoretical approach.
Most of the density functional theory (DFT) and Møller-Plesset
perturbation theory calculations predict that the lowest-energy
geometry of C$_{18}$ is cumulenic D$_{18h}$
\cite{Parasuj-V91-113jacs1049,Neiss-Ch14-15cpc2497}.
Hartree-Fock\textcolor{orange}{,} Quantum Monte
Carlo, and coupled cluster methods predict that the polyyne
D$_{9h}$ form is the ground state \cite{Diederich-F89-245science1088,Torelli-T0085prl1702,Arulmozhiraja-S08-128jcp114301,Pereira-S20-0jpca0,Baryshnikov-GV19-10jpcl6701}.
Recently, it has been found that C$_{18}$ is the smallest among
carbon electron acceptor molecule reported so far
\cite{Stasyuk-A20-56cc352} and its synthesis
\cite{Kaiser-K19-365science1299} paves the way for the creation
of various 2D materials based on molecular carbon allotropes,
e.g. it might be used  to produce graphdiyne (GDY)
\cite{Diederich-F94-369nature199,doi:10.1002/andp.201700056}.
GDY is of interest for atom catalyst where the hydrogen evolution
reaction at room temperature is observed during its synthesis
with zero-valent Mo atoms \cite{doi:10.1021/jacs.9b03004}.
This catalytic process can be applied for hydrogen production
with application on energy storage. The material has a porous
structure that allows adsorption and diffusion of atoms, a highly
desirable feature for the design of next-generation batteries.
Because of the presence of a natural band gap and high degree of
conjugation, GDY is also a promising material for nanoelectronics
applications.
Therefore, the study of the formation of C$_{18}$ molecules, with or
without hydrogen atom or molecules, is needed to understand the
$sp$-$sp^2$-hybridized carbon atoms formed by inserting
diacetylenic (C$_{4}$H$_{2}$) linkages between two benzene rings
in a graphene structure  \cite{Baughman-RH87-87jcp6687}.
The formation of the C$_{18}$H$_n$ $(n = 1, 2, \ldots, 36)$
molecules leads to anisotropy in the optical activity of the
original C$_{18}$ molecule, where the molecular geometry changes
can be related to transition magnetic and electric dipole
moments \cite{Gorter:ha0138}.

The previous discussion sets the stage and motivates our quantum
chemistry theoretical study: the absorption of hydrogen atoms by
a C$_{18}$ molecule irradiated by atomic and molecular hydrogen
to provide an insight in the formation of C$_{18}$H and
C$_{18}$H$_2$ and its molecular geometry modifications leading
to a better understanding of this ring molecule in the development
of hydrogen nano sensors.
This requires a computationally expensive methodology to obtain
results with chemical accuracy.
The hydrogen uptake rates are highly dependent on the potential
barriers and adsorption energies requiring a statistical approach
to take into account all the possible projectile trajectories,
which lead to the formation of a C$_{18}$H molecule.
Consequently, the Density Functional Theory (DFT) method is an
ideal first candidate that provides accurate information about
the electronic structure of the C$_{18}$ molecule and the
$sp$- hybridization when the H atom is bound to a C atom in
the C$_{18}$ ring.
However, the H adsorption and scattering processes have a time
scale that goes from femto to pico seconds
\cite{doi:10.1063/1.2899649}.
This is a formidable computational
task for the quantum-classical molecular dynamics
simulation based on DFT and  Carr-Parinello frameworks due of
the need of a short time step of 0.05 fs and thousands of time
steps to model the interaction between a carbon ring with an
atomic or molecular projectile,which is needed to track the formation
of C$_n$H$_m$ molecules with n and m as integer numbers.
Instead, in this work, we use the less expensive semi-classical
Molecular Dynamics (MD) approach based on the computationally
affordable density-functional tight-binding (DFTB) method
\cite{doi:10.1021/jp070186p,PhysRevB.58.7260}, as implemented
in the dftb$+$ code \cite{dftb}.
This method has the capability to compute energy contribution
due to large interatomic distances, spin effects, electron-electron
repulsion terms, and 3-body dispersion correction with a numerical
accuracy close to those obtained by DFT simulations.
Thus, we perform MD simulations in the impact energy range of 0.5 to
25 eV for 100 fs to estimate the probability of formation of a
C$_{18}$H$_X$ molecule and to analyze the mechanisms of H capture
by the carbon ring.
This analysis could elucidate the feasibility for designing a
fast and sensitive hydrogen nano sensor device.

Our paper is organized as follows: In Sec. \ref{sec:com_meth},
we briefly discuss the numerical method used in our work, as
well as computation of the H-C$_{18}$ potential energy curves.
In Sec. \ref{sec:Results}, we report the results of our
simulations.
Our concluding remarks are given in Section \ref{sec:Concl.}.

redpajama_set_name: RedPajamaArXiv


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text:
History of The Chapel of the Centurion
Chapel Location
61 Bernard Road
Corner of Ruckman Road & Bernard Road
Fort Monroe, Virginia 23651
Hampton, VA 23663-3461
info@chapelofthecenturion.org
The Chapel of the Centurion is named after the Roman Centurion, Cornelius, who was brought to Christianity by Peter. Until the last religious service by the US Army - on August 21, 2011 - The Chapel of the Centurion was the Army's oldest wooden structure in continuous use for religious services.
Religious services at Fort Monroe began on a regular basis in 1825 . . .
when the Reverend Mark Chevers came to the fort. He was the rector of St. John's Episcopal Church, Hampton. For several years he came to Fort Monroe on alternate Sundays to various quarters for services. On December 1, 1838, he became the Post Chaplain and continued that assignment until his death (September 13, 1875), having served the garrison over fifty years. A small chapel in the Chapel Center is named in his honor.
On June 22, 1855, an explosion in the mixing room of the laboratory in the arsenal at the fort killed Francis M. McKnight and Henry Sheffis, two artificers working with 1st Lt. Julian McAllister. It was McAllister's thankfulness for God's sparing his life that would result in the construction of The Chapel of the Centurion.
The Chapel of the Centurion was constructed based on designs by Gothic revivalist- architect, Richard Upjohn. In 1852, Upjohn published standardized plans for a chapel, rectory, school, and other buildings in Rural Architecture. Constructed 1857-1858, The Chapel of the Centurion is a modified version of Upjohn's published plans. The Chapel is also noteworthy for its stained-glass memorial windows, three of which are attributed to Louis Comfort Tiffany and his Tiffany Glass and Decorating Company in New York City, New York.
Upjohn estimated the small mission church in his pattern book to cost about $3,000, depending on the exactness with which the builder followed his specifications. Through the personal efforts of Lt. Julian McAllister and his Commander, Captain Alexander B. Dyer, $6,000 was donated for the construction of the chapel – an enlarged version of the Upjohn prototype, without the belltower. The builders of The Chapel anticipated the future growth of the congregation and consequently constructed a chapel five bays long rather than the four-bay church Upjohn's plans suggested. This extension increased the seating capacity of the church to 200-225.
As the only religious structure within the fort walls, The Chapel of the Centurion was constructed in 1857 and consecrated May 3, 1858, by Bishop John Johns of St. John's Episcopal Church (Hampton).
Renovations & Additions
In 1888, a Moller organ was installed into an organ loft located above the nave entry. The loft was accessed by twin stairways flanking the vestibule entrance into the nave. This loft was damaged by a small fire in 1933 and subsequently altered when it was repaired. The repaired loft was extended two feet farther over the congregation and the railing replaced. One of the stairways accessing the loft was converted into a closet.
During the last ten years of Chaplain Osgood Herrick's assignment as the Post Chaplain, having succeeded Chaplain Chevers, various stained glass windows and chancel furnishings were installed and dedicated to the glory of God in memory of loved ones who had been stationed at the fort. When Chaplain Herrick departed in 1890, gifts of windows and furnishings continued through Chaplain George Dunbar's tour as Post Chaplain (1903-1911).
The replacement of the original lancet windows with memorial stained-glass windows has been a long-term project at The Chapel of the Centurion. The congregation participated in a great centennial celebration in 1958. Several stained glass windows were designed and dedicated at that time. By 1970, all of the windows in the nave and chancel had been replaced with memorial stained-glass windows. In 1976 the Narthex stained-glass windows were the last to be installed in the Chapel. Only the triple lancet over the vestibule and the windows in the vestry remain unchanged.
In April 1968, a major restoration was begun under the direction of the Post Engineer, Colonel Stanford Polonsky. The building was raised, allowing a brick foundation to be built and a heating and air conditioning system to be installed. A few interior wood arches were replaced by narrower facsimiles at that time.
The present pews are the fourth set to be used in the chapel. The pews which replaced the original pine benches in 1880 were removed in 1966. The oak pews, installed in 1981, are crafted after the ones installed in 1880.
As you might imagine, many famous people have attended services at the Chapel of the Centurion over the past 150 plus years, including two US presidents: Woodrow Wilson and Dwight Eisenhower (although Eisenhower was an Army general when he attended the wedding of his son, Capt. John Eisenhower, on June 10, 1947). Both of these visits are commemorated by plaques, on the front pews, where they sat.
On May 22, 2011, The US Army held a Chapel Decommissioning Service, followed by the last official US Army religious service on August 21, 2011. The service scheduled for August 28, 2011 was cancelled because of Hurricane Irene. On September 4, 2011 (Labor Day weekend), the chapel re-opened its doors – as a civilian church. The Chapel of the Centurion continues the tradition of an Episcopal service at 8:30 am and an Interdenominational service at 10:00 am.
On March 25, 2012, Reverend Lucious B. Morton was installed as the first permanent Pastor of the Interdenominational Church. The Chapel of the Centurion continues to be an anchor in the Fort Monroe community and seeks to be a vessel to all who desires a closer relationship with our Heavenly Father. This Chapel has a rich heritage and a brighter future as its congregants enter to worship and depart to serve. We invite you to join us at one of our worship services. To God be the glory for the great things He has done!

redpajama_set_name: RedPajamaCommonCrawl


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These particular clients were referred to me from past clients who just bought in the newest downtown development, The VUE. Both sets of clients are Realtors from other states, so it's great to know that we deliver the caliber of work that other Realtors who know the business expect.
I am actually out at the condo today to ensure it is prepared for their arrival. Here are a couple pictures from this chilly morning over Sarasota Bay. Stay warm out there, Sarasota, and keep enjoying all the beautiful Views from the Top!
2017: The Year Sarasota Got Recognized... over and over again!
With a penchant for bright colors and fun fabrics, Town and Country Magazine named Boca Grande to this preppy list, recognizing the Gasparilla Inn & Club for its picturesque setting.
GoodCall.com named Venice #14 to its 2017 Best Cities for Seniors to Retire.
The National Council for Home Safety and Security looked at the safest cities in Florida based on the number of reported crimes per 100,000 people. Punta Gorda was named #14 while Venice clocked in at #28.
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How will my stuff fit in this space?
Show potential buyers how an open-concept home can be laid out, to be functional and still intimate. Open-concept homes that are empty can leave buyers scratching their head wondering how the layout will work for them.
BEFORE: Oh no! Stark and "small!" How will it all fit?
Surprisingly, empty spaces can feel smaller than they would with furniture. My home had this problem: front door opened directly into an apparently tiny living room, and I thought "How will everything I have fit in here? This looks too small!" Thank goodness my realtor (and View from the Top extraordinaire, Allison Werner) has an eye for these things and quickly explained how I could lay out the room. Turns out the space wasn't the issue - everything fit perfectly - but it was hard to envision without the furniture there to guide me.
Large empty spaces can feel cavernous. With the addition of well-scaled furniture and accent pieces, homeowners can see how they could fill what might initially appear to be an intimidatingly large space.
AFTER: Seating areas and a rug define the space and make it make sense!
This part is all about the touchy-feely. Set the table, put out flowers, have a fresh mat at the front door. You want potential buyers to feel like they are walking into a well-lived and well-loved HOME, not just a house.
Guess what? Staging happens to be our specialty!
Did I mention Allison is the entire reason my living room works? She has an eye for making the most out of a room. We regularly work with sellers to stage their home in the most welcoming way. If you are interested in selling your home, know that with us, we will add the finishing touches to make any space go from "blank slate" to "perfectly staged!" Give us a call today if we can help you market and sell your home.
+This house was owned by a professional stager and was not staged by us, but proves all our points about what makes staging so important!


text:
Encanto & Dune: Reviews
Movies>
Post category:2021 / Action/Adventure / Adaption / Animated / Comedy / Entertainment / Family / Fantasy / Movies / Sci-Fi / Spoiler-Free
It's December, so Christmas is a matter of days away and you're having an existential crisis because the year is almost over. It's also from around November, December and even January where the bulk of the best movies of the year start coming out because they have a higher chance of being picked up and remembered by the Golden Globes or the Oscars. Saw these two movies on the same day, so I thought I would review them together.
The first movie I saw that day was Encanto, the latest venture from Walt Disney animated co. (It's their 60th feature too apparently, how about that.) This time Columbia is getting some of the Disney or Pixar magic, which is funny I mentioned that, because the film is about a magic house with a family with magical powers inside. Except for our main character Mirabel, who is the most relatable, because I would also be pretty annoyed too if I was the only one in the entire family to not have any magic/superpowers. That aspect isn't the main conflict of the movie, but the fact Mirabel is fearing that her super magical family may not remain that way for very long. I probably could have explained that better, but whatever, hopefully by the end of this review, I would've convinced you to check out this beauty for yourself, so you can fill in the gaps of my vague blurb.
Encanto was a wonderful experience, from beginning to end. The story is intriguing, the main character is endearing and the rest of the cast were really fun, some of which proved to be more complex, than I was expecting. It's also the fourth Disney movie in a row to not have a real villain, but instead the characters who conflict with Mirabel are more just misunderstood and flawed, rather than straight out evil. This really works in Encanto at making the family drama way more compelling and three dimensional, which is something that was missing in the other Disney produced entries from this year. Encanto and Dune would be my winners for the best visual spectacle of the year, however if I had to pick I'm giving the edge to Disney's animation department. Encanto is a gorgeously animated delight for your eyes, especially in the musical numbers where they get a lot more creative with its visual style and colours. Speaking of the music, every song in this movie was a banger, which I can't recall that feat ever being reached in any of the 2010 Disney movies. The songs were where the more one note characters in the magic family, were made much more three dimensional. My favourites songs from this movie would be the opening song The Family Madrigal, the two surprising characters deepening songs Surface Pressure and What Else can I do and the other one being We Don't Talk About Bruno.
Overall a very solid film, that I didn't really take any issue with. This is definitely the best Disney movie of the year and also probably their best produced movies in years. (Sorry, Pixar doesn't count.) Easy recommendation, watch it with the whole family.
5 – It might become a personal favourite one day.
Final one, because I thought it would appropriate be to save the Sci-fi epic for last. I was mainly curious to see this because it was directed by Denis Villeneuve, whose last film was Blade Runner 2049, my favourite movie of 2017. Other than that I didn't even know Dune was a well regarded book series, or that there was an 80's movie until a couple of months ago. Oh well, besides seeing the trailer at the cinema a few times I went in totally blind. The only thing I expected is since it's a Denis Villeneuve film, it's going to look god damn beautiful!
There is a lot going on in Dune as it's universe and the surrounding politics is a lot to digest, but the actual plot of the movie is pretty self explanatory. The family of rich good people go to the desert planet, but they get harassed by the family of rich bad people, so the good rich family need to search for the planet's natives within the treacherous desert in order to get assistance in removing the bad rich family. I found this engaging stuff, watching the seeds being planted, only to see them paid off in small doses, however that's as big a pay-off as you're going to get in this film. I'd like to thank Twitter for revealing to me that Dune is only the first of a two part story, so my disappointment from seeing the end credits, was more subdued. Regardless it's annoying because I'm not a fan of movies or shows that rely so heavily on a sequel, and I often feel kind of ripped off. In bad movies this would be the justification for sitting through a boring over 2 hour slog. Thankfully Dune was far from boring, and so far I'm enjoying what I'm seeing, it's just a pain now I have to wait 2 years to see if they even hit the landing or not.
Villeneuve continues to not disappoint with the visuals as every shot in this movie is a marvel to behold. The scope of the long sandy desert, or the look of the futuristic buildings or ships, or seeing a character just standing around is just amazing. The accompaniment of Hans Zimmers' score also help amps up Dune's cinematography, along with the great costume design and special effects. The acting I would say is a mix bag, some of which is due to some of the big major stars you see on the poster, are barely in the movie, probably because they'll have a larger part in the next one. Plus Timothee Chalamet as our main character, I'm not very convinced he was very good. On the plus side actors like Oscar Isaac, Jason Momoa, Rebecca Ferguson and Josh Brolin were all exceptionally good.
Anyway, Dune is a solid movie and I would recommend it to those who plan on seeing it, just be aware this is only the beginning. Unless you have read the books of course, then I'm sure you'll have a completely different perspective on this than I do. That's it from me, Blog Complainer, signing out.
4 or 5 – Rating doesn't really matter much until the second part comes out.
Tags: 2021, Disney, Dune, Encanto, Fantasy, Movies, Sci-Fi
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Cameron Black
I review stuff and hate on everything you ever loved. But I'm still a super nice guy and make pretty entertaining content.


text:
AI on the Edge: How Edge AI is Key to the Future
Bringing AI processing capabilities into the edge for Internet of Things (IoT) applications improves processing speed and can make the devices it powers smarter. During the recent AI Summit in London, Intel offered Verdict AI a range of real-life examples where edge AI could transform – and in the case of medical applications even save - lives. Berenice Baker finds out more
According to Gartner, by 2023 75% of data will be created and processed at the edge, and ABI Research suggests that 43% of AI applications will occur at the edge. When a company like Intel, which has been a world-leading chip manufacturer since the 80s, throws its weight behind edge AI computing, the industry sits up and takes notice.
Earlier this year, Intel launched the Intel Xeon D-2100 processor specifically to bring capabilities out to the edge so devices can gather data locally and become important sources of data.
While edge AI offers endless capabilities, like any emerging technology at an early point of maturity the industry needs a critical mass of successful use cases to spark its imagination and drive its adoption into the mainstream. With this in mind, Intel vice-president and chief operating officer, artificial intelligence product group Remi El-Ouazzane says he focussed his address to the AI summit on AI in real life.
"We gave an example of Phillip's healthcare imaging diagnostics," he says.
"They had two problems; an issue of transitioning to deep-learning implementation for their X-ray bone-edge prediction, and in CT they had a challenge to do segmentation for lung disease discovery."
Edge AI in healthcare
Intel used its scalable Xeon processors with Phillips' existing models and infrastructure, optimising the memory module and making the data fetch as efficient as possible to streamline the data flows.
"All those optimisations combined led us to improve by their bone-edge detection algorithm, which was at 1.5 to1.6 images per second, by 130 times. In the context of a CT scan, it was multiplied by 40 times."
In another healthcare example, Intel has worked with Siemens Healthineer, a group working on advanced imaging diagnostics.
"Siemens is doing cardiovascular MRI, which they call CRI. At the point of care, it can detect whether or not you are subject to potential cardiovascular issues."
"The number of deaths from cardiovascular issues in the US is rising, as I believe it is everywhere in the world" says El-Ouazzane.
Using its Xeon processor and OpenVINO computer vision toolkit, Intel was able to improve the image processing time by five or six times, so at point of care, it can process more patients in the same timeframe or each patient faster. Intel processors also power the HOOBOX solution than translates facial expressions into wheelchair commands for paraplegic individuals who can only express themselves through facial movements.
Edge AI is also being used to analyse voice samples to provide an early diagnosis of Alzheimer's disease.
AI beyond healthcare
More prosaically, AI will soon be finding its way into everyone's workplace.
"We've been in at the very beginning of what Microsoft is going to do with Windows ML, which is a machine learning API extension to Windows that any developers can tap into," says El-Ouazzane.
"There are really cool features where they deploy that into Word and Excel for automating tasks including a bunch of automation that they are thinking of for the Office suite. It could infer from an email that you want to create a slide out of the information in it, for example."
AI won't just feed our minds; in the near future, it could help feed the world too through farming applications.
"This is on the low end of tech, but it will evolve."
"It's become more relevant with the number of satellites surrounding us that are providing a super-accurate map of the world where everybody could potentially be world farmers," El-Ouazzane says.
"They could now potentially contract companies to give them recommendations on how to best farm their land without having to go through the steps of using genetically-modified organisms, just by knowing how to best exploit their land in an optimal way."
Such is El-Ouazzane's faith in AI that he even uses it to support personal projects.
"My wife and I are investing in a company in New York where they deploy machine learning in Oakland schools to personalise the maths curriculum for kids from less fortunate or less affluent neighbourhoods," he says.
"It essentially extracts which atomic concept you're failing to understand and created a decision tree on how to evolve your personal maths curriculum. Education can also be positively impacted; this is on the low end of tech, but it will evolve."
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Women slaves? If Jesus had never been born, women would still be slaves of free men. Christian missionaries were a major influence in stopping these century-old practices and ideas.
Killing of children? The early Christian church brought an end to the killing of one's own children that was once considered an act of beauty.
Gladiators? A 5th century monk, Telemachus is credited as being the pivotal force ending the gladiator spectacles.
Cannibalism? Missionary followers of Jesus are credited with stopping cannibalism in many primitive societies.
Compassion and Mercy? An important aspect to Jesus' ministry was his emphasis on helping the neediest and lowliest in society. For example, his Parable of the Good Samaritan (Luke 10:30-37) is a classic illustration that is still part of our language today. Mother Theresa, the Salvation Army, religious hospitals, and church supported soup kitchens and thrift shops in every community do their work in the name of Jesus. Jesus has had such an enormous impact on charity that one wonders how different things would be if he had never been born.
Santa Claus? Santa Claus points back to Christ. St. Nick unquestionably arose within the Christian tradition.
Education? From the beginning of Judaism, from which Christianity is derived, there was an emphasis on the written word. But the phenomenon of education for the masses has its roots in the Protestant Reformation. In America, the first law to require education of the masses was passed by the Puritans. For the first 200 years in America, children's reading instruction was in the Bible.
Universities? All but one of the first 123 colleges in colonial America were Christian institutions. While these universities have lost their Christian identities, it is interesting to read the founding statements of these schools. Harvard, for example, was founded on this statement: "Let every student be plainly instructed, and earnestly pressed to consider well, the maine end of his life and studies is, to know God and Jesus Christ which is eternall life, John 17:3."
Printing Press? In order to promote Bible literacy, Christians have been leaders in education. This trend was accelerated with the advent of the printing press at about the same time as the Protestant Reformation. Many of the world's languages were first set to writing by Christian missionaries in order for people to read the Bible.
At least 50 of the 55 signers of the U.S. Constitution were orthodox Christians.
The Rule of Law rather than the authority of man traces back to the Old Testament, beginning with the Ten Commandments.
The idea that all men are created equal as enshrined in the Declaration of Independence is a Biblical doctrine.
The Declaration of Independence recognizes self-evident truths and unalienable rights from the Creator.
Fair trials with witnesses have numerous Old and New Testament support.
The slogan on the Liberty Bell is "Proclaim Liberty throughout the land unto all the Inhabitants Thereof" is from Leviticus 15:10.
Scientific Law? Christianity is based on the notion that there exists a rational God who is the source of rational truth. This gave rise to the possibility of scientific laws.
Scientists? Nearly all the founders of modern science were Christians. These include men such as Keppler, Boyle, Pascal, Pasteur, Newton, and numerous others.
Private property rights? Ten Commandments in Exodus 20:15, 17 (Thou shalt not steal? Thou shalt not covet.")--as well as to other passages from the Old and New Testaments.
Work ethic? Principles that were always in the Bible were adapted by the American founders. Self-reliance and self-denial are the foundation of the famous "Protestant work ethic." These doctrines are at the heart of our economic (and political) way of life.
Free Enterprise? Anyone who doubts the relationship of Biblical ideas to free enterprise need only to note the stark contrast with communism. Communism is specifically an atheistic system that relies on the non-biblical notion that all men are good (thus will work for the common good). But communism has been an abject economic failure.
Literature? The Christian faith has influenced literature in such Christian writers such as Dante, Chaucer, Donne, Dostoevsky, Shakespeare, Dickens, Milton, and scores more.
Music? Had Jesus never been born, music would likely sound very different from what we're used to. There may never have developed the cantata, the concerto, or the symphony. Handel, Vivaldi, and Bach were Christians who worked to honor God with their work. Bach, for example, signed all his works with Soli Deo Gloria ("Solely to the glory of God").
Art? Art has likewise been magnificently impacted by Jesus. Classical Christian art tries to bring out the best of mankind--pointing us to a higher plane. Artists like Michelangelo used his paintings to honor Jesus. Incredible architecture in the beautiful cathedrals in Europe were built to honor Christ.
So, in a time when Christians are under attack, belittled, and criticized, they can still stand proud. Without Jesus, our world would be a different place where few would want to live.