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DOE OSTI2021

Natural Charge-Transfer Analysis: Eliminating Spurious Charge-Transfer States in Time-Dependent Density Functional Theory via Diabatization, with Application to Projection-Based Embedding

For many types of vertical excitation energies, linear-response time-dependent density functional theory (LR-TDDFT) offers a useful degree of accuracy combined with unrivaled computational efficiency, although charge-transfer excitation energies are often systematically and dramatically underestimated, especially for large systems and those that contain explicit solvent. As a result, low energy electronic spectra of solution-phase chromophores often contain tens to hundreds of spurious charge-transfer states, making LR-TDDFT needlessly expensive in bulk solution. More nefariously, intensity borrowing by the low-energy charge-transfer states can affect intensities of the valence excitations even if those excitation energies are accurate. At higher excitation energies, it is difficult to distinguish spurious CT states from genuine charge-transfer-to-solvent (CTTS) excitations. In this work, we introduce an automated diabatization scheme that enables fast and effective screening of the CTTS acceptor space in bulk solution. Our procedure introduces the concept of “natural charge-transfer orbitals”, which provide a means to isolate characteristic pairs of orbitals that are most likely to participate in a CTTS excitation. The projection of these orbitals onto solvent-centered virtual orbitals provides a criterion for defining the most important solvent molecules in a given excitation. We apply this method to analyze an ab initio molecular dynamics (MD) trajectory of I-(aq) and report the lowest-energy CTTS band in the absorption spectrum. Our results are in excellent agreement with experimental measurements for bulk I-(aq), and only one-third of the water molecules in the I-(H2O)96 simulation cell need to be described with LR-TDDFT in order to obtain excitation energies that are converged to < 0.1 eV. The tools introduced herein will improve the accuracy, efficiency, and usability of LR-TDDFT in solution-phase environments

Carter-Fenk, Kevin D.↗

DOE OSTI2020

In-route inductive versus stationary conductive charging for shared automated electric vehicles: A university shuttle service

In-route inductive charging technology, as applied to automated electric vehicles, can help realize a fully automated system of both vehicles and chargers. This study presents a planning optimization analysis for fixed-route automated shuttles supported by in-route inductive charging technology. A techno-economic feasibility of inductive charging was assessed in comparison with stationary charging, including Level 2 AC chargers, and DC fast chargers (DCFCs). This analysis considered both present-day and future vehicle operations and overall system costs. A real project with two circulator Navya Arma shared automated electric vehicles (SAEVs) at the University of Michigan was investigated using real-world collected energy and travel data. The outcomes show that the proper design of quasi-dynamic inductive chargers at designated stops allows SAEVs to realize unlimited driving range and be cost-competitive to DCFC technology. Considering present-day costs and vehicles, low-speed SAEVs can realize charge-sustaining operation at a minimum cost either by implementing a 50-kW inductive charger at two stops with one segment per position and a 29-kWh onboard battery, or by installing a 100-kW inductive charger at one stop with one segment per position and a 28-kWh onboard battery. Overall, considering future costs and vehicles, either a 40-kW charger at one stop with a 29-kWh battery or a 50-kW charger at the north stop with a 14-kWh battery would enable charge-sustaining operation. In addition, quasi-dynamic inductive solution can reduce the onboard battery by about 15% while providing unlimited driving range, but stationary scenarios require about 112% additional battery capacity to support a 12-h driving range.

33 ADVANCED PROPULSION SYSTEMS↗

NASA NTRS1985

Shock drift acceleration

This is a review of the fundamental physics of the interactions of charged particles treated individually while they interact with fast mode magnetohydrodynamic shocks. Numerical simulation and analytical theory are used to develop predictions of the expected characteristics of this process strong upstream anisotropies directed along the magnetic field and downstream anisotropies tending to be peaked more perpendicular to the field; relatively more of the enhancement of higher-energy particles occurring upstream; sensitive dependence on shock normal to magnetic field angle of the efficiency of energization. Observations which display all of the above characteristics are reviewed. Also discussed is the relationship of shock drift acceleration to the models for stochastic transport of charged particles in the vicinity of shocks. Extensions of this work in both the observational and theoretical approaches are discussed.

Armstrong, Thomas P.↗

DOE OSTI2023

Charge transfer as a mechanism for chlorophyll fluorescence concentration quenching

Highly concentrated solutions of chlorophyll display rapid fluorescence quenching. The same devastating energy loss is not seen in photosynthetic light-harvesting antenna complexes, despite the need for chromophores to be in close proximity to facilitate energy transfer. A promising, though unconfirmed mechanism for the observed quenching is energy transfer from an excited chlorophyll monomer to a closely associated chlorophyll pair that subsequently undergoes rapid nonradiative decay to the ground state via a short-lived intermediate charge-transfer state. In this work, we make use of newly emerging fast methods in quantum chemistry to assess the feasibility of this proposed mechanism. We calculate rate constants for the initial charge separation, based on Marcus free-energy surfaces extracted from molecular dynamics simulations of solvated chlorophyll pairs, demonstrating that this pathway will compete with fluorescence (i.e., drive quenching) at experimentally measured quenching concentrations. We show that the rate of charge separation is highly sensitive to interchlorophyll distance and the relative orientations of chromophores within a quenching pair. We discuss possible solvent effects on the rate of charge separation (and consequently the degree of quenching), using the light-harvesting complex II (LH2) protein from rps. acidophila as a specific example of how this process might be controlled in a protein environment. Crucially, we reveal that the LH2 antenna protein prevents quenching, even at the high chlorophyll concentrations required for efficient energy transfer, by restricting the range of orientations that neighboring chlorophyll pairs can adopt.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Development of Operando Nuclear Magnetic Resonance Capabilities for Solid-State Battery Research

Mechanistic information regarding solid-solid interfaces in solid-state batteries remains elusive as its observation requires a non-destructive operando technique. Such a technique does not currently exist. Solid-state nuclear magnetic resonance (NMR) is uniquely suited to address this challenge as it is sensitive to chemistry, structure, and dynamics and can measure buried interfaces. However solid-state NMR requires high speed spinning of the sample at the ‘magic angle’ (MAS) to obtain adequate resolution. The metallic current collectors in a battery are detrimental to spinning in magnetic fields as they generate eddy currents which prevent spinning and dampen the NMR signal. Furthermore, the spinning nature of the MAS NMR experiment requires a wireless means of charging for operando capabilities. These challenges were addressed in this research and operando MAS NMR enabled by optical wireless charging was demonstrated. By limiting the size of the metallic components, we were able to spin a sample holder with electrical leads and a solid-state battery up to a few kilohertz, fast enough for high-resolution NMR. We achieved wireless charging by attaching a photovoltaic cell to the head of the NMR rotor and used a laser to transmit power to the photovoltaic cell. Demonstration of the optical wireless charging was performed by polarizing a liquid electrolyte during an operando MAS NMR measurement. This novel capability is a transformative technique for investigating the mechanistic electrochemical processes in solid-state samples.

25 ENERGY STORAGE↗

DOE OSTI2024

Cluster for Research Excellence (CRE) for Accelerator Physics

The purpose of this Cooperative Research and Development Agreement (CRADA) was to establish a Cluster of Research Excellence (CRE) for Accelerator Physics and broaden the accelerator physics collaboration between Northern Illinois University (NIU) and Fermilab. The CRE was based in both Fermilab’s Accelerator Division and in NIU’s Department of Physics. A research agenda and strategy for the CRE for Accelerator Physics included specific research topics, experiments, and research facility upgrades. The scope of the research program covered two thrusts with subtopics in the Accelerator Science Research Program utilizing the infrastructure of FAST, IOTA, the Fermilab Accelerator Complex, and the Illinois Accelerator Research Center (IARC). Specific areas of proposed exploration included: 1.Tests of novel “nonlinear integrable” systems including beam self-fields; 2.Experimental tests of phase-space diffusion and chaos in intense beams; 3.Investigate technically feasible approaches towards next generation intenseneutrino facilities; 4.Understanding optical control of charged particle beams; 5.Exploitation of bright electron beams from FAST for novel applications; 6. Conduct research into accelerator-based ‘precision science’, such as Muon g-2, EDM, Mu2e, etc.

43 PARTICLE ACCELERATORS↗

DOE OSTI2024

Overview of fast particle experiments in the first MAST Upgrade experimental campaigns

Abstract MAST-U is equipped with on-axis and off-axis neutral beam injectors (NBI), and these external sources of super-Alfvénic deuterium fast-ions provide opportunities for studying a wide range of phenomena relevant to the physics of alpha-particles in burning plasmas. The MeV range D-D fusion product ions are also produced but are not confined. Simulations with the ASCOT code show that up to 20% of fast ions produced by NBI can be lost due to charge exchange (CX) with edge neutrals. Dedicated experiments employing low field side (LFS) gas fuelling show a significant drop in the measured neutron fluxes resulting from beam-plasma reactions, providing additional evidence of CX-induced fast-ion losses, similar to the ASCOT findings. Clear evidence of fast-ion redistribution and loss due to sawteeth (ST), fishbones (FB), long-lived modes (LLM), Toroidal Alfvén Eigenmodes (TAE), Edge Localised Modes (ELM) and neoclassical tearing modes (NTM) has been found in measurements with a Neutron Camera (NCU), a scintillator-based Fast-Ion Loss Detector (FILD), a Solid-State Neutral Particle Analyser (SSNPA) and a Fast-Ion Deuterium- α (FIDA) spectrometer. Unprecedented FILD measurements in the range of 1–2 MHz indicate that fast-ion losses can be also induced by the beam ion cyclotron resonance interaction with compressional or global Alfvén eigenmodes (CAEs or GAEs). These results show the wide variety of scenarios and the unique conditions in which fast ions can be studied in MAST-U, under conditions that are relevant for future devices like STEP or ITER.

Physics↗

DOE OSTI2025

Multiscale Explanation of the Missing Gallium Vacancy in Gallium Arsenide

Irradiation of gallium arsenide (GaAs) produces immobile vacancies and mobile interstitials. Yet, after decades of experimental investigation, the immobile Ga vacancy continues to evade detection, raising the question: where is the Ga vacancy? Static first-principles calculations predict a Ga vacancy should be readily observed. We find that short-time dynamical evolution of primary defects is the key to explaining this conundrum. Using a dynamical multiscale atomistically informed device engineering (AIDE) method, we discover that during the initial displacement damage, the Ga vacancy (3-/2-) defect level pins the Fermi level near the midgap, producing oppositely charged vacancies and interstitials. Driven by Coulomb attraction, fast As interstitials preferentially annihilate Ga vacancies. The Ga vacancy population plummets below detectable limits—and the now unpinned Fermi level recovers—before being experimentally observed. This dynamical model solves the mystery of the missing Ga vacancy and reveals the importance of a multiscale approach to explore the dynamical chemical behavior in experimentally inaccessible short-time regimes.

Diaz, Leopoldo [Sandia National Laboratories (SNL-↗

NASA NTRS1971

A fast algorithm for the calculation of junction capacitance and its application for impurity profile determination

A fast algorithm is described which calculates the space charge layer width and junction capacitance for an arbitrary impurity profile and for plane, cylindrical and spherical junctions. The algorithm is based on the abrupt space charge edge (ASCE) approximation. A method to use the algorithm for the determination of impurity profiles for two-sided junctions is presented. An expression is derived for the built-in voltage to be used for capacitance calculations with the ASCE approximation. Experimental evidence is given that the algorithm permits very accurate capacitance calculations and also predicts the exact temperature dependence of the junction capacitance.

Deman, H. J. J.↗

NASA NTRS1972

A fast algorithm for the calculation of junction capacitance and its application for impurity profile determination.

De Man, H. J. J.↗

NASA NTRS1973

Neutral beam dose and sputtering characteristics in an ion implantation system

A technique and instrument design for calorimetric detection of the neutral atom content of a 60 keV argon ion beam. A beam sampling method is used to measure local heat flux to a small platinum wire at steady state; integration of power density profiles leads to a determination of equivalent neutral beam current. The fast neutral production occurs as a result of charge transfer processes in the region of the beam system between analyzing magnet and beam stop where the pressure remains less than .00001 torr. A description of the neutral beam detector is given in section along with a presentation of results. An elementary analysis of sputter material transport from target to substrate was performed; the analysis relates to semiconductor sputtering.

Roberts, A. S., Jr.↗

NASA NTRS1989

Composite Semiconductor Substrates

Epitaxial structure of three semiconductor materials - silicon, gallium arsenide, and cadmium telluride - makes possible integrated monolithic focal-plane arrays of photodectors. Silicon layer contains charge-coupled devices, gallium arsenide layer contains other fast electronic circuitry, and cadmium telluride layer serves as base for array of mercury cadmium telluride infrared sensors. Technique effectively combines two well-established techniques; metalorganic chemical-vapor deposition (MOCVD) and molecular-beam epitaxy (MBE). Multilayer structure includes HgCdTe light sensors with Si readout devices and GaAs signal-processing circuits. CdTe layer provides base for building up HgCdTe layer.

Nouhi, Akbar↗

NASA NTRS1988

Plasma diagnostics package. Volume 1: OSS-1 section

This volume (1) of the Plasma Diagnostics Package (PDP) final science report contains a summary of all of the data reduction and scientific analyses which were performed using PDP data obtained on STS-3 as a part of the Office of Space Science first payload (OSS-1). This work was performed during the period of launch, March 22, l982, through June 30, l983. During this period the primary data reduction effort consisted of processing summary plots of the data received by the 14 instruments located on the PDP and submitting these data to the National Space Science Data Center (NSSDC). The scientific analyses during the performance period consisted of general studies which incorporated the results of several of the PDP's instruments, detailed studies which concentrated on data from only one or two of the instruments, and joint studies of beam-plasma interactions with the OSS-1 Fast Pulse Electron Generator (FPEG) of the Vehicle Charging and Potential Investigation (VCAP). Internal reports, published papers and oral presentations which involve PDP/OSS-1 data are listed in Sections 3 and 4. A PDP/OSS-1 scientific results meeting was held at the University of Iowa on April 19-20, 1983. This meeting was attended by most of the PDP and VCAP investigators and provided a forum for discussing and comparing the various results, particularly with regard to the shuttle orbiter environment. One of the most important functional objectives of the PDP on OSS-1 was to characterize the orbiter environment.

Pickett, Jolene S.↗

NASA NTRS1988

Plasma diagnostics package. Volume 2: Spacelab 2 section, part A

This volume (2), which consists of two parts (A and B), of the Plasma Diagnostics Package (PDP) Final Science Report contains a summary of all of the data reduction and scientific analyses which were performed using PDP data obtained on STS-51F as a part of the Spacelab 2 (SL-2) payload. This work was performed during the period of launch, July 29, l985, through June 30, l988. During this period the primary data reduction effort consisted of processing summary plots of the data received by 12 of the 14 instruments located on the PDP and submitting these data to the National Space Science Data Center (NSSDC). The scientific analyses during the performance period consisted of follow-up studies of shuttle orbiter environment and orbiter/ionosphere interactions and various plasma particle and wave studies which dealt with data taken when the PDP was on the Remote Manipulator System (RMS) arm and when the PDP was in free flight. Of particular interest during the RMS operations and free flight were the orbiter wake studies and joint studies of beam/plasma interactions with the SL-2 Fast Pulse Electron Generator (FPEG) of the Vehicle Charging and Potential Investigation (VCAP). Internal reports, published papers and presentations which involve PDP/SL-2 data are listed in Sections 3 and 4. A PDP/SL-2 scientific results meeting was held at the University of Iowa on June 10, l986. This meeting was attended by most of the PDP and VCAP investigators and provided a forum for discussing and comparing the various results, particularly with regard to the PDP free flight.

Pickett, Jolene S.↗

NASA NTRS1993

Particle tracing in the magnetosphere - New algorithms and results

A fast and efficient method is employed to trace charged particles through realistic magnetospheric electric and magnetic fields, greatly reducing computer simulation times. The method is applicable for particles having arbitrary charge, energy, or pitch angle but which conserve the first two adiabatic invariants. An efficient method is used to classify drift orbits, which greatly facilitates identification of the last closed drift path or other drift boundaries. The time-independent evolution of the bounce-averaged phase space density along convective drift orbits is calculated. These three tools can be used to quantitatively describe convective evolution of the particle distribution from the tail, an essential step in understanding the production of unstable distributions in the magnetosphere.

Sheldon, R. B.↗

DOE OSTI2025

Antielectrophoretic Response-Driven Bending–Tilting Deformation of Cationic Polyelectrolyte Brushes Drives Nonlinear Electroosmotic Transport in Brush-Grafted Nanochannels

In this paper, we use all-atom molecular dynamics (MD) simulations to describe a non-linearly enhanced electroosmotic (EOS) flow, where, in a nanochannel grafted with cationic PMETAC ([Poly(2-(Methacryloyloxy)Ethyl) Trimethylammonium Chloride]) brushes, a two-fold increase in the electric field strength leads to a several-fold (more than two-fold) increase in the EOS flow strength and volume flow rate. The electric field enforces the PMETAC brushes to undergo a bending-tilting driven deformation with a significant portion of the brush layer becoming parallel to the grafting surface. In response, a substantial fraction of the counterions leave the brush layer (hence become more mobile), but instead of going into the bulk, accumulate at the brush-bulk interface, i.e., stay in proximity of the brush segments aligned parallel to the grafting surface. This creates an interesting situation, where the counterions are not completely within the brush layer, yet they fully screen the brush charges. Such “freer” conditions enable the counterions to achieve very high velocity, thereby ensuring that the water solvating the counterions themselves move very fast triggering the significantly augmented EOS transport. Probing deeper we can identify that the bending-tilting driven brush deformation, enforcing the brushes to align parallel to the substrate, results from the anti-electrophoretic behavior of the brushes, where despite being positively charged, the brushes move against the electric field direction. Such an anti-electrophoretic behavior of the PE brushes, which has not been reported before, can be associated with the very fast velocities of the negatively charged counterions and the electrostatic and hydrodynamic coupling of the counterions with the positive functional groups of the brushes. Here, we anticipate that the findings of this paper will shed light on strategies for nanochannel flow, the anti-electrophoretic response of charged polymer chains, and the significance of capturing the detailed chemical architecture of polyelectrolytes in nanoscale science and engineering.

36 MATERIALS SCIENCE↗

NASA NTRS1981

Conventional engine technology. Volume 3: Comparisons and future potential

The status of five conventional automobile engine technologies was assessed and the future potential for increasing fuel economy and reducing exhaust emission was discussed, using the 1980 EPA California emisions standards as a comparative basis. By 1986, the fuel economy of a uniform charge Otto engine with a three-way catalyst is expected to increase 10%, while vehicles with lean burn (fast burn) engines should show a 20% fuel economy increase. Although vehicles with stratified-charge engines and rotary engines are expected to improve, their fuel economy will remain inferior to the other engine types. When adequate NO emissions control methods are implemented to meet the EPA requirements, vehicles with prechamber diesel engines are expected to yield a fuel economy advantage of about 15%. While successful introduction of direct injection diesel engine technology will provide a fuel savings of 30 to 35%, the planned regulation of exhaust particulates could seriously hinder this technology, because it is expected that only the smallest diesel engine vehicles could meet the proposed particulate requirements.

Dowdy, M. W.↗

DOE OSTI2024

Spectroscopic performance of Low-Gain Avalanche Diodes for different types of radiation

LGADs (Low-Gain Avalanche Diodes or Detectors) are a type of silicon Avalanche Photo-Diodes originally developed for the fast detection of minimum ionizing particles in high-energy physics experiments. Thanks to their fast timing performance, the LGAD paradigm enables detectors to accurately measure minimum ionizing particles with a timing resolution of a few tens of picoseconds. Such a performance is due to a thin substrate and the presence of a moderate signal gain. This internal gain of a few tens is enough to compensate for the reduced charge deposition in the thinner substrate and the noise of fast read-out systems. While LGADs are optimized for the detection of minimum ionizing particles for high-energy particle detectors, it is critical to study their performance for the detection of different types of particle, such as X-rays, gamma-rays, or alphas. In this paper, we evaluate the gain of three types of LGADs: two devices with different geometries and doping profiles fabricated by Brookhaven National Laboratory, and one fabricated by Hamamatsu Photonics with a different process. Since the gain in LGADs depends on the bias voltage applied to the sensor, pulse-height spectra have been acquired for bias voltages spanning from the depletion voltage up to the breakdown voltage. Finally, the signal-to-noise ratio of the generated signals and the shape of their spectra allow us to probe the underlying physics of the multiplication process.

47 OTHER INSTRUMENTATION↗