Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “charge order”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Consistent inclusion of triple substitutions within a coupled cluster based static quantum embedding theory

We have previously proposed the MPCC static embedding framework for quantum chemistry that self-consistently couples a high-level coupled cluster (CC) treatment of the fragment (active region) with a lower level, Møller–Plesset perturbation treatment of the environment. Our initial implementation was limited to single and double (SD) substitutions, with CCSD for the fragment and first-order perturbative SD amplitudes for the environment. Here, we extend the MPCC embedding treatment to triple substitutions, which is essential for achieving chemical accuracy in energy differences. To this end, we employ a CCSDT solver for the fragment subsystem. For the environment subsystem, we construct a perturbative estimate of the triples amplitudes, explicitly accounting for feedback from all fragment amplitudes. The resulting approach is denoted MPCCSDT(pt). We further introduce a more complete formulation in which feedback from the environment amplitudes to the fragment amplitudes is also included. This scheme involves an iterative treatment of the environment triples amplitudes and is denoted MPCCSDT(it). In addition, we assess the accuracy of the previously proposed low-level method by introducing a modified low-level approach that incorporates a lowest-order treatment of selected long-range effects, including spin fluctuations and charge polarization. All resulting approaches may be viewed as post-CCSD(T) methods. We therefore consider test cases for which CCSD(T) exhibits substantial deviations from CCSDT. These include (i) single- and triple-bond stretching in F 2 and N 2 , (ii) bond dissociation energies of selected molecules from the W4-11 dataset, and (iii) total atomization energies of transition metal hydrides. Our results demonstrate that inclusion of triples amplitudes at the fragment level alone is insufficient; a perturbative treatment of the environment triples amplitudes is required. For many energy-difference applications, feedback from the environment triples amplitudes to the fragment amplitudes is not essential, but it does play a role in the very challenging CoH and FeH molecules. A very interesting finding from our study is that in some challenging cases, we need an improved (second-order) perturbative method for the SD amplitudes, going beyond the first-order one used in our earlier work. In conclusion, considering both cost and accuracy, the MP2CCSDT(pt) model is the most promising for future applications among the candidates considered here.

Shee, Avijit [University of California, Berkeley, ↗
DOE OSTI2021

Interplay between Electrostatic Properties of Molecular Adducts and Their Positions at Carbon Nanotubes

Formation of the sp 3 -defect due to covalent functionalization of a single-walled carbon nanotube (SWCNT) results in a new red-shifted emissive excitons. Here, using density functional theory, we study the impact of the intrinsic molecular dipole moments and the local charges induced by various molecular adducts on the energy and localization properties of the optically active defect-based exciton in a (10,5) SWCNT. The interplay of two effects plays a role in the localization of the exciton and, therefore, its red shift, but at different scales: The source of the leading order contribution is the defect conformation, resulting in the red shift of the defect-associated exciton with respect to the E 11 band of the pristine SWCNT on the order of ~100 meV, while the individual dipoles and polarization properties of molecular adducts lead to significantly smaller red shifts on the order of ~10 meV. While the species-dependent trends in defect-induced charges do not directly correlate to the exciton red shift, the charge at the sp 3 -defect exhibits a distinct behavior between ortho- and para-defect configurations and is relevant to the chemical reactivity of the defect position depending on the adduct type. Overall, our computational results may be helpful for diverse synthetic strategies to fine-tune emission of SWCNTs toward desired applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Bridging reaction theory and nuclear structure in $π^±-$ 48 Ca scattering

Here, we extend the pion-nucleus multiple-scattering framework to include detailed second-order rescattering dynamics for nuclei with nonzero isospin. To account for intermediate charge-exchange and nucleon spin-flip effects, we develop a scattering potential that depends on the one- and two-body densities of the target nucleus. We compute one-body densities from coupled-cluster theory and two-body densities within the Hartree-Fock approximation. To estimate theoretical uncertainties, we employ modern nuclear Hamiltonians derived from chiral effective field theory. While the sensitivity to nuclear structure details is mild, second-order corrections are found to be sizable and essential for accurately reproducing differential cross sections measured in 𝜋 ± − 48 Ca elastic scattering within the Δ⁡(1232)-resonance region.

cluster models↗
DOE OSTI2023

Multipole Expansion of Atomic Electron Density Fluctuation Interactions in the Density-Functional Tight-Binding Method

The accuracy of the density-functional tight-binding (DFTB) method in describing noncovalent interactions is limited due to its reliance on monopole-based spherical charge densities. In this study, we present a multipole-extended second-order DFTB (mDFTB2) method that takes into account atomic dipole and quadrupole interactions. Furthermore, we combine the multipole expansion with the monopole-based third-order contribution, resulting in the mDFTB3 method. To assess the accuracy of mDFTB2 and mDFTB3, we evaluate their performance in describing noncovalent interactions, proton transfer barriers, and dipole moments. Here, our benchmark results show promising improvements even when using the existing electronic parameters optimized for the original DFTB3 model. Both mDFTB2 and mDFTB3 outperform their monopole-based counterparts, DFTB2 and DFTB3, in terms of accuracy. While mDFTB2 and mDFTB3 perform comparably for neutral and positively charged systems, mDFTB3 exhibits superior performance over mDFTB2 when dealing with negatively charged systems and proton transfers. Overall, the incorporation of the multipole expansion significantly enhances the accuracy of the DFTB method in describing noncovalent interactions and proton transfers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Revisiting shear stress tensor evolution: Nonresistive magnetohydrodynamics with momentum-dependent relaxation time

This study aims to develop second-order relativistic viscous magnetohydrodynamics (MHD) derived from kinetic theory within an extended relaxation time approximation (momentum/energy dependent) for the collision kernel. The investigation involves a detailed examination of shear stress tensor evolution equations and associated transport coefficients. The Boltzmann equation is solved using a Chapman-Enskog-like gradient expansion for a charge-conserved conformal system, incorporating a momentum-dependent relaxation time. The derived relativistic nonresistive, viscous second-order MHD equations for the shear stress tensor reveal significant modifications in the coupling with dissipative charge current and magnetic field due to the momentum dependence of the relaxation time. By utilizing a power law parametrization to quantify the momentum dependence of the relaxation time, the anisotropic magnetic field-dependent shear coefficients in the Navier-Stokes limit have been investigated. The resulting viscous coefficients are seen to be sensitive to the momentum dependence of the relaxation time.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Hybrid-Supported Bilayers Formed with Mixed-Charge Surfactants on C 18 -Functionalized Silica Surfaces

Mixtures of cationic-anionic surfactants have been demonstrated to spontaneously form ordered monolayers at hydrophobic-hydrophilic boundaries including air-water and oil-water interfaces. Here, confocal Raman microscopy is used to investigate the structure of hybrid-supported surfactant bilayers (HSSBs) formed by deposition of a distal leaflet of mixed cationic-anionic surfactants onto a proximal leaflet of n-alkane (C 18 ) chains on the interior surfaces of chromatographic silica particles. The surface coverage of the two surfactants in a hybrid bilayer was determined from carbon analysis and the relative Raman scattering of their respective head-groups. Within the measurement uncertainty, the stoichiometric ratio of the two surfactants is one-to-one, equivalent to mixed-charge-surfactant monolayers at air-water and oil-water interfaces and consistent with the role of the head-group electrostatic interactions in their formation. When self-assembled on the hydrophobic surface, pairs of oppositely-charged n-alkyl-chain surfactants resemble a phospholipid (phosphati¬dylcholine) molecule, with its zwitterionic head group and two hydrophobic acyl-chain tails. Indeed, the structure of these hybrid-supported surfactant bilayers on C 18 -modified silica surfaces is similar to that of hybrid-supported lipid bilayers (HSLBs) on the same supports, but with denser and more-ordered n-alkyl chains. Hybrid-supported surfactant bilayers exhibit a melting phase transition (gel to liquid-crystalline phase) with structural and energetic characteristics similar to hybrid-supported bilayers prepared from a zwitterionic phospholipid of the same alkyl chain length. These mixed-charge surfactants on n-alkane modified silica are stable in water over time (months), results that suggest the potential use of these hybrid bilayers for generating supported lipid bilayer-like surfaces or for separation applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Cation–polymer interactions and local heterogeneity determine the relative order of alkali cation diffusion coefficients in PEGDA hydrogels

Current research efforts are focused on endowing polymer membranes with ion–ion selectivity by incorporating ion–polymer interactions into materials to bias the selective partitioning and or diffusivity of one species over another. However, little is known about the impact of such interactions on the mechanisms of ion transport. In this study, we probe the influence of cation–polymer interactions on cation, anion, and salt diffusivity in a model membrane material, poly(ethylene glycol) diacrylate (PEGDA) by modeling concentrated polyethylene oxide solutions via molecular dynamics simulations. These results are compared to published experimental data for LiCl, NaCl, and KCl diffusion in PEGDA. Experimentally, the order of salt and cation diffusion coefficients for LiCl, NaCl, and KCl deviate from the order in aqueous solutions. Here, simulations identify these deviations to arise from cation–polymer coordination in the membrane. Both the fraction of bound cations and the average binding lifetime increases with decreasing cation hydration free energy (moving down the alkali series), leading to different diffusivity trends in the membrane compared to solution. However, to recover the experimentally observed order of diffusivities cations and salt in our simulations, we needed to incorporate membrane heterogeneity explicitly via a polymer charge scaling procedure. Together, our results indicate that cation–polymer interactions, as well as spatial heterogeneity within the membrane, play a critical role in dictating the observed order of alkali cation and salt diffusion coefficients in membranes.

36 MATERIALS SCIENCE↗
NASA NTRS2007

Observed Enhancement of Reflectivity and Electric Field in Long-Lived Florida Anvils

A study of two long-lived Florida anvils showed that reflectivity greater than 20 dBZ increased in area, thickness and sometimes magnitude at mid-level well downstream of the convective cores. In these same regions electric fields maintained strengths greater than 10 kV m(sup -1) for many tens of minutes and became quite uniform over tens of kilometers. Millimetric aggregates persisted at 9 to 10 km for extended times and distances. Aggregation of ice particles enhanced by strong electric fields might have contributed to reflectivity growth in the early anvil, but is unlikely to explain observations further out in the anvil. The enhanced reflectivity and existence of small, medium and large ice particles far out into the anvil suggest that an updraft was acting, perhaps in weak convective cells formed by instability generated from the evaporation and melting of falling ice particles. We conclude that charge separation must have occurred in these anvils, perhaps at the melting level but also at higher altitudes, in order to maintain fields greater than 10 kV m(sup -1) at 9 to 10 km for extended periods of time over large distances. We speculate that charge separation occurred as a result of ice-ice particle collisions (without supercooled water being present) via either a noninductive or perhaps even an inductive mechanism, given the observed broad ice particle spectra, the strong pre-existing electric fields and the many tens of minutes available for particle interactions. The observations, particularly in the early anvil, show that the charge structure in these anvils was quite complex.

Dye, James E.↗
NASA NTRS2009

Two-Dimensional Quantum Model of a Nanotransistor

A mathematical model, and software to implement the model, have been devised to enable numerical simulation of the transport of electric charge in, and the resulting electrical performance characteristics of, a nanotransistor [in particular, a metal oxide/semiconductor field-effect transistor (MOSFET) having a channel length of the order of tens of nanometers] in which the overall device geometry, including the doping profiles and the injection of charge from the source, gate, and drain contacts, are approximated as being two-dimensional. The model and software constitute a computational framework for quantitatively exploring such device-physics issues as those of source-drain and gate leakage currents, drain-induced barrier lowering, and threshold voltage shift due to quantization. The model and software can also be used as means of studying the accuracy of quantum corrections to other semiclassical models.

Govindan, T. R.↗
DOE OSTI2022

Smart Charging for Electric Ride-Hailing Vehicles using Renewables: A San Francisco Case Study

Charging large fleets of electric ride-hailing vehicles (ERVs) is a complex matter that could serve different objectives: lower carbon dioxide emissions, lower monetary expenditures, or maximize solar photovoltaics (PV) energy consumption. Currently, it is unclear how each of those objectives could impact the business and performance of a ride-hailing fleet. In order to fill this gap, this article employs a dynamic transportation model: a smart charging simulation that combines agent-based, discrete-event, and system dynamic modelling by comparing the above-mentioned objectives in separate scenarios. The results show that each scenario successfully manages to shift between 34% and 87% of all load to hours of the day when the objectives of those scenarios are met. Therefore, in comparison to the baseline, smart charging can save between 5% and 26% of monthly emissions and between 4% and 57% of monthly expenditures. The solar PV scenario, however, results in the highest savings, while ensuring profitable economics via net metering in the short- as well as long term. Finally, the sensitivity analysis points to important trade-offs between several fleet performance metrics. The article concludes by giving business and policy recommendations for maximising the economic, energy and environmental efficiency of large ERV fleets.

ADVANCED PROPULSION SYSTEMS,SOLAR ENERGY↗
NASA NTRS1990

Electrical properties of the middle atmosphere

Probe techniques have been utilized extensively to measure middle atmospheric electrical properties such as the polar components of conductivity, ion mobility and density. The most variable of these parameters is conductivity, which is dependent on both charge mobility and concentration. Overall conductivity variations, attributable to different geophysical conditions, can exceed several orders of magnitude at some altitudes. Also, measurements of conductivity over the 20 to 90 km region indicate a general exponential increase with altitude, exceeding seven orders of magnitude during certain conditions. Gerdien condensers, on occasion, have measured very low-mobility positive ions in addition to the more commonly observed molecular species. These smaller mobility values appear to indicate the presence of very large ions at some altitudes, possibly charged particulates, having mass sizes greater than those identifiable by presently flown mass spectrometers. The presence of these large ions is of importance to middle atmospheric electrodynamics as a potential causal mechanism for measured large electric fields.

Mitchell, John D.↗
NASA NTRS1992

Development of a High Resolution Liquid Xenon Imaging Telescope for Medium Energy Gamma Ray Astrophysics

In the third year of the research project, we have (1) tested a 3.5 liter prototype of the Liquid Xenon Time Projection Chamber, (2) used a prototype having a 4.4 cm drift gap to study the charge and energy resolution response of the 3.5 liter chamber, (3) obtained an energy resolution as good as that previously measured by us using chambers with drift gaps of the order of millimeters, (4) observed the induction signals produced by MeV gamma rays, (4) used the 20 hybrid charge sensitive preamplifiers for a nondestructive readout of the electron image on the induction wires, (5) performed extensive Monte Carlo simulations to obtain results on efficiency, background rejection capability, and source flux sensitivity, and (6) developed a reconstruction algorithm for events with multiple interaction points.

Aprile, Elena↗
NASA NTRS1982

Simple phenomenological modeling of transition-region capacitance of forward-biased p-n junction diodes and transistor diodes

The derivation of a simple expression for the capacitance C(V) associated with the transition region of a p-n junction under a forward bias is derived by phenomenological reasoning. The treatment of C(V) is based on the conventional Shockley equations, and simpler expressions for C(V) result that are in general accord with the previous analytical and numerical results. C(V) consists of two components resulting from changes in majority carrier concentration and from free hole and electron accumulation in the space-charge region. The space-charge region is conceived as the intrinsic region of an n-i-p structure for a space-charge region markedly wider than the extrinsic Debye lengths at its edges. This region is excited in the sense that the forward bias creates hole and electron densities orders of magnitude larger than those in equilibrium. The recent Shirts-Gordon (1979) modeling of the space-charge region using a dielectric response function is contrasted with the more conventional Schottky-Shockley modeling.

Lindholm, F. A.↗
DOE OSTI2022

Understanding how minority relativistic electron populations may dominate charge state balance and radiative cooling of a post-thermal quench tokamak plasma

Minority relativistic electron populations can occur in a range of complex plasmas. Of specific interest is when runaway electrons form among the presence of high-atomic-number ion species in a tokamak plasma discharge. It has been recently demonstrated that ion charge state distributions and radiation losses at low bulk electron temperatures can be dominated by relativistic electrons, even though their density is orders of magnitude lower. Furthermore, this was attributed to the relativistic enhancement of electron impact inelastic cross sections. In this work, we provide a closer inspection of the atomic physics underpinning this effect. We also demonstrate the consequences of runaway enhanced scattering on post-disruption tokamak fusion discharges with neon and argon impurities present. Effects on charge state distributions, radiation and spectral characteristics, and reduced-order modeling considerations are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1992

The energy spectra of solar flare hydrogen, helium, oxygen, and iron - Evidence for stochastic acceleration

The time-integrated differential energy spectra of H, He, O, and Fe measured in 10 large flare events observed at 1 AU over the energy range of 0.3-80 MeV/nucleon showed consistent patterns in their spectral shapes: particles with larger mean mass-to-charge ratios were generally less abundant at higher energies. A steady state model of stochastic particle acceleration with rigidity-dependent diffusion coefficients fit the spectra best; spectra representative of diffusive shock acceleration also described the spectra of some events with the same number of free parameters, but often fell off faster in energy above 30 MeV per nucleon than the observations. The two model predictions differed most at energies near 0.1 MeV per nucleon, below the lowest energies observed in this study. The stochastic model quantitatively described the observed spectral ordering with less efficient acceleration of species with larger mean mass-to-charge ratios.

Mazur, J. E.↗
NASA NTRS2017

Prognostics and Health Monitoring: Application to Electric Vehicles

As more and more autonomous electric vehicles emerge in our daily operation progressively, a very critical challenge lies in accurate prediction of remaining useful life of the systemssubsystems, specifically the electrical powertrain. In case of electric aircrafts, computing remaining flying time is safety-critical, since an aircraft that runs out of power (battery charge) while in the air will eventually lose control leading to catastrophe. In order to tackle and solve the prediction problem, it is essential to have awareness of the current state and health of the system, especially since it is necessary to perform condition-based predictions. To be able to predict the future state of the system, it is also required to possess knowledge of the current and future operations of the vehicle.Our research approach is to develop a system level health monitoring safety indicator either to the pilotautopilot for the electric vehicles which runs estimation and prediction algorithms to estimate remaining useful life of the vehicle e.g. determine state-of-charge in batteries. Given models of the current and future system behavior, a general approach of model-based prognostics can be employed as a solution to the prediction problem and further for decision making.

Prognostics↗
DOE OSTI2023

Fundamental studies of thermal and electrical transport in microporous metal-organic frameworks

In this work, we established porous metal-organic frameworks (MOFs) as designer conductors of electrons and ions relevant to fundamental research and technological applications. MOFs are porous, crystalline materials composed of organic linkers and inorganic nodes. While most MOFs are insulating with respect to ionic and electronic charge carriers, a number of exceptions have been reported in recent years. Electrically conductive MOFs are highly attractive for applications including electrical energy storage, chemiresistive sensing, and optoelectronics because of their high surface areas and tunable chemical properties. Ion-conducting MOFs are desirable for the synthetically tunable size, shape, and polarity of their pore environments, allowing for the tailored development of solid state electrolytes for metal-ion batteries. We developed systematic strategies for the design of MOFs that conduct ions and electrons. For each objective, we leveraged the versatile chemistry of these materials to obtain frameworks with targeted properties towards electronic or ionic charge carriers. We studied the factors that govern electrical transport in MOFs in order to gain fundamental knowledge of this emerging class of materials. We took several approaches to tackle this problem from multiple angles. Namely, we synthesized and characterized new frameworks, investigated post-synthetic modifications to enhance conductivity, and correlated theory and experiment to uncover new mechanistic findings. These results, which put forth new design principles for conductive MOFs, move the field toward one of the DOE Basic Energy Sciences Grand Challenges: to “design and perfect atom- and energy-efficient synthesis of revolutionary new forms of matter with tailored properties.” In addition to investigating the movement of electrons in MOFs, we also studied the movement of other charged species in MOFs, such as protons, lithium, and magnesium. Proton-conducting frameworks could be appealing materials for solid state electrolytes in fuel cells. In addition, they contain crystallographically defined proton-conducting channels, in contrast with state-of-the-art polymer membranes such as Nafion, which are amorphous. Controlling pore size and polarity in MOFs can thus shed light on proton and other ion transport mechanisms, ultimately enabling the design of more advanced electrolyte materials and potentially novel electrical energy storage materials.

36 MATERIALS SCIENCE↗
NASA NTRS2018

Health Monitoring and Prognostics for More Electric Aircrafts

As more and more electric vehicles emerge in our daily operation progressively, a very critical challenge lies in the prediction of remaining flying time/distance (for aircraft). This information is important, particularly in the case of unmanned vehicles, because such vehicles can become self-aware, autonomously compute its own capabilities, and identify how to best plan and successfully complete vehicular missions safely. In case of electric aircrafts, computing remaining flying time is also safety-critical, since an aircraft that runs out of battery charge while in the air will eventually lose control leading to catastrophe. In order to tackle and solve the prediction problem, it is essential to have awareness of the current state and health of the system, especially since it is necessary to perform condition-based predictions. To be able to predict the future state of the system, it is also required to possess knowledge of the current and future operations of the vehicle. Given models of the current and future system behavior, the general approach of model-based prognostics can be employed as a solution to the prior stated prediction problem.For electric aircraft, propulsion is based on power generated from batteries. Thus, it is critical to monitor battery state charge and to estimate the ability of the battery to support mission activities as it is being discharged during flight operation. The ability of the vehicle to complete its given mission very much depends on the charge left in the batteries based on its operational route, maneuvering, weather conditions along with aging health of the batteries. Hence, for the purpose this discussion, consider the scenario of an unmanned electric aircraft that has some planned sequence of waypoints to reach throughout its mission. In such a scenario, for this particular aircraft, and within the region it is flown, at most two minutes are required to safely land the aircraft. Thus, it is desired to predict at which point in time the aircraft must begin to head to the runway and land.

Goebel, Kai↗