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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.

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At least 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

A meshless stochastic method for Poisson–Nernst–Planck equations

A plethora of biological, physical, and chemical phenomena involve transport of charged particles (ions). Its continuum-scale description relies on the Poisson–Nernst–Planck (PNP) system, which encapsulates the conservation of mass and charge. The numerical solution of these coupled partial differential equations is challenging and suffers from both the curse of dimensionality and difficulty in efficiently parallelizing. We present a novel particle-based framework to solve the full PNP system by simulating a drift–diffusion process with time- and space-varying drift. We leverage Green’s functions, kernel-independent fast multipole methods, and kernel density estimation to solve the PNP system in a meshless manner, capable of handling discontinuous initial states. The method is embarrassingly parallel, and the computational cost scales linearly with the number of particles and dimension. We use a series of numerical experiments to demonstrate both the method’s convergence with respect to the number of particles and computational cost vis-à-vis a traditional partial differential equation solver.

Chemistry↗
DOE OSTI2024

Nucleon axial and pseudoscalar form factors using twisted-mass fermion ensembles at the physical point

We compute the nucleon axial and pseudoscalar form factors using three N f = 2 + 1 + 1 twisted-mass fermion ensembles with all quark masses tuned to approximately their physical values. The values of the lattice spacings of these three physical point ensembles are 0.080, 0.068, and 0.057 fm and spatial sizes 5.1, 5.44, and 5.47 fm, respectively, yielding m π L > 3.6 . Convergence to the ground-state matrix elements is assessed using multistate fits. We study the momentum dependence of the three form factors and check the partially conserved axial-vector current (PCAC) hypothesis and the pion pole dominance (PPD). We show that in the continuum limit, the PCAC and PPD relations are satisfied. We also show that the Goldberger-Treimann relation is approximately fulfilled and determine the Goldberger-Treiman discrepancy. Our final results are g A = 1.245 ( 28 ) ( 14 ) for the nucleon axial charge, ⟨ r A 2 ⟩ = 0.339 ( 48 ) ( 06 ) fm 2 for the axial radius, g π N N ≡ lim Q 2 → − m π 2 G π N N ( Q 2 ) = 13.25 ( 67 ) ( 69 ) for the pion-nucleon coupling constant, and G P ( 0.88 m μ 2 ) ≡ g P * = 8.99 ( 39 ) ( 49 ) for the induced pseudoscalar form factor at the muon capture point. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2023

Improving evapotranspiration computation with electrical resistivity tomography in a maize field

Abstract Hydrogeophysical methods have been increasingly used to study subsurface soil–water dynamics, yet their application beyond the soil compartment or the quantitative link to soil hydraulic properties remains limited. To examine how these methods can inform model‐based evapotranspiration (ET) calculation under varying soil water conditions, we conducted a pilot‐scale field study at an experimental maize plot with manipulated irrigation treatments. Our goal was to develop a workflow for (1) acquiring and inverting field electrical resistivity tomography (ERT) data, (2) correlating ERT to soil hydraulic properties, (3) spatially characterizing soil water stress that feeds into ET modeling (the FAO‐56 model), and (4) evaluating the performance of ERT‐based ET computation. Our results showed that ERT was able to capture decimeter‐scale soil water content (SWC) dynamics from root water uptake and irrigation manipulation and the contrast of soil water stress between deficiently and fully irrigated maize. We also demonstrated the flexibility of using ERT to spatially integrate soil water stress in the soil volume of interest, which could be adjusted based on different crops and plot layouts. The integration of the ERT datasets into ET modeling provided insights into the spatial heterogeneity of the subsurface that has been challenging for point‐based sensing, which can further our understanding of the hydraulic dynamics in the soil‐plant‐atmosphere continuum.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

BattPhase—A Convergent, Non-Oscillatory, Efficient Algorithm and Code for Predicting Shape Changes in Lithium Metal Batteries Using Phase-Field Models: Part I. Secondary Current Distribution

Electrochemical models at different scales and varying levels of complexity have been used in the literature to study the evolution of the anode surface in lithium metal batteries. This includes continuum, mesoscale (phase-field approaches), and multiscale models. Thermodynamics-based equations have been used to study phase changes in lithium batteries using phase-field approaches. However, grid convergence studies and the effect of additional parameters needed to simulate these models are not well-documented in the literature. In this paper, using a motivating example of a moving boundary model in one- and two-dimensions, we show how one can formulate phase-field models, implement algorithms for the same and analyze the results. An open-access code with no restrictions is provided as well. This article concludes with some thoughts on the computational efficiency of phase-field models for simulating dendritic growth.

25 ENERGY STORAGE↗
DOE OSTI2025

Accelerating magnonic simulations with the pseudospectral Landau-Lifshitz equation

The pseudospectral Landau-Lifshitz (PS-LL) model can describe atomic-scale magnetic exchange interactions within a continuum framework. This is achieved by employing a convolution kernel that models the nonlocal interaction in a grid-independent manner. Even though the PS-LL was originally introduced to address atomic exchange, any nonlocal kernel can be modeled. In the field of magnonics, the dipole field is fundamental to describe the dispersion relation of magnons, the quasiparticle representation of angular momentum. Because dipole-dipole interactions are long-range, numerical approaches typically rely on convolutions. Here, we demonstrate that the PS-LL model can be used to perform magnonic simulations with a single convolution kernel derived from analytical solutions. We demonstrate a twofold increase in computational speed compared with the full dipole calculation. This approach is valid insofar as the excitations are linear, which is typically the case for magnons. Our results have the potential to accelerate magnonic research, particularly for the inverse design method, where several simulations must be performed to achieve the desired outcome.

Mathematics and computing↗
DOE OSTI2020

Tensor network formulation of two-dimensional gravity

We show how to formulate a lattice gauge theory whose naive continuum limit corresponds to two-dimensional (Euclidean) quantum gravity including a positive cosmological constant. More precisely the resultant continuum theory corresponds to gravity in a first-order formalism in which the local frame and spin connection are treated as independent fields. Recasting this lattice theory as a tensor network allows us to study the theory at strong coupling without encountering a sign problem. In two dimensions this tensor network is exactly soluble and we show that the system has a series of critical points that occur for pure imaginary coupling and are associated with first order phase transitions. We then augment the action with a Yang-Mills term which allows us to control the lattice spacing and show how to apply the tensor renormalization group to compute the free energy and look for critical behavior. Finally we perform an analytic continuation in the gravity coupling in this extended model and show that its critical behavior in a certain scaling limit depends only on the topology of the underlying lattice. We also show how the lattice gauge theory can be naturally generalized to generate the Polyakov or Liouville action for two dimensional quantum gravity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Investigating two-dimensional adjoint QCD on the lattice

We present our investigations of SU(N) adjoint QCD in two dimensions with one Majorana fermion on the lattice. We determine the relevant parameter range for the simulations with Wilson fermions and present results for Polyakov loop, chiral condensate, and string tension. In the theory with massive fermions, all observables we checked show qualitative agreement between numerical lattice data and theory, while the massless limit is more subtle since chiral and non-invertible symmetry of the continuum theory are explicitly broken by lattice regularization. In thermal compactification, we observe N perturbative vacua for the holonomy potential at high-T with instanton events connecting them, and a unique vacuum at low-T. At finite-N, this is a cross-over and it turns to a phase transition at large-N thermodynamic limit. In circle compactification with periodic boundary conditions, we observe a unique center-symmetric minimum at any radius. In continuum, the instantons in the thermal case carry zero modes (for even N) and indeed, in the lattice simulations, we observe that chiral condensate is dominated by instanton centers, where zero modes are localized. We present lattice results on the issue of confinement vs. screening in the theory and comment on the roles of chiral symmetry and non-invertible symmetry.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Extemporaneous Mechanochemistry: Shock-Wave-Induced Ultrafast Chemical Reactions Due to Intramolecular Strain Energy

We report regions of energy localization referred to as hotspots are known to govern shock initiation and the run-to-detonation in energetic materials. Mounting computational evidence points to accelerated chemistry in hotspots from large intramolecular strains induced via the interactions between the shock wave and microstructure. However, definite evidence mapping intramolecular strain to accelerated or altered chemical reactions has so far been elusive. From a large-scale reactive molecular dynamics simulation of the energetic material 1,3,5-triamino-2,4,6-trinitrobenzene, we map decomposition kinetics to molecular temperature and intramolecular strain energy prior to reaction. Both temperature and intramolecular strain are shown to accelerate chemical kinetics. A detailed analysis of the atomistic trajectory shows that intramolecular strain can induce a mechanochemical alteration of decomposition mechanisms. The results in this paper could inform continuum-level chemistry models to account for a wide range of mechanochemical effects.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Anisotropic interactions for continuum modeling of protein–membrane systems

In this work, a model for anisotropic interactions between proteins and cellular membranes is proposed for large-scale continuum simulations. The framework of the model is based on dynamic density functional theory, which provides a formalism to describe the lipid densities within the membrane as continuum fields while still maintaining the fidelity of the underlying molecular interactions. Within this framework, we extend recent results to include the anisotropic effects of protein–lipid interactions. As applications, we consider two membrane proteins of biological interest: a RAS–RAF complex tethered to the membrane and a membrane embedded G protein-coupled receptor. A strong qualitative and quantitative agreement is found between the numerical results and the corresponding molecular dynamics simulations. Combining the scope of continuum level simulations with the details from molecular level particle simulations enables research into protein–membrane behaviors at a more biologically relevant scale, which crucially can also be accessed via experiment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Computing the Relative Affinity of Chlorophylls a and b to Light-Harvesting Complex II

In plants and algae, the primary antenna protein bound to photosystem II is light-harvesting complex II (LHCII), a pigment–protein complex that binds eight chlorophyll (Chl) a molecules and six Chl b molecules. Chl a and Chl b differ only in that Chl a has a methyl group (–CH 3 ) on one of its pyrrole rings, while Chl b has a formyl group (–CHO) at that position. This blue-shifts the Chl b absorbance relative to Chl a . It is not known how the protein selectively binds the right Chl type at each site. Knowing the selection criteria would allow the design of light-harvesting complexes that bind different Chl types, modifying an organism to utilize the light of different wavelengths. The difference in the binding affinity of Chl a and Chl b in pea and spinach LHCII was calculated using multiconformation continuum electrostatics and free energy perturbation. Both methods have identified some Chl sites where the bound Chl type ( a or b ) has a significantly higher affinity, especially when the protein provides a hydrogen bond for the Chl b formyl group. However, the Chl a sites often have little calculated preference for one Chl type, so they are predicted to bind a mixture of Chl a and b . The electron density of the spinach LHCII was reanalyzed, which, however, confirmed that there is negligible Chl b in the Chl a -binding sites. Finally, it is suggested that the protein chooses the correct Chl type during folding, segregating the preferred Chl to the correct binding site.

chemical calculations↗
DOE OSTI2020

Transport phenomena in electrolyte solutions: Nonequilibrium thermodynamics and statistical mechanics

The theory of transport phenomena in multicomponent electrolyte solutions is presented here through the integration of continuum mechanics, electromagnetism, and nonequilibrium thermodynamics. The governing equations of irreversible thermodynamics, including balance laws, Maxwell's equations, internal entropy production, and linear laws relating the thermodynamic forces and fluxes, are derived. Green–Kubo relations for the transport coefficients connecting electrochemical potential gradients and diffusive fluxes are obtained in terms of the flux–flux time correlations. Furthermore, the relationship between the derived transport coefficients and those of the Stefan–Maxwell and infinitely dilute frameworks are presented, and the connection between the transport matrix and experimentally measurable quantities is described. To exemplify the application of the derived Green–Kubo relations in molecular simulations, the matrix of transport coefficients for lithium and chloride ions in dimethyl sulfoxide is computed using classical molecular dynamics and compared with experimental measurements.

42 ENGINEERING↗
DOE OSTI2020

Benchmark calculations of radiative forcing by greenhouse gases

Changes in concentrations of greenhouse gases lead to changes in radiative fluxes throughout the atmosphere. The value of this change, the instantaneous radiative forcing, varies across climate models, due partly to differences in the distribution of clouds, humidity, and temperature across models, and partly due to errors introduced by approximate treatments of radiative transfer. This paper describes an experiment within the Radiative Forcing Model Intercomparision Project that uses benchmark calculations made with line–by–line models to identify parameterization error in the representation of absorption and emission by greenhouse gases. Clear–sky instantaneous forcing by greenhouse gases is computed using a set of 100 profiles, selected from a re–analysis of present–day conditions, that represent the global annual mean forcing from pre–industrial times to the present–day with sampling errors of less than 0.01 W m –2 . Six contributing line–by–line models agree in their estimate of this forcing to within 0.025 W m –2 while even recently–developed parameterizations have typical errors four or more times larger, suggesting both that the samples reveal true differences among line–by–line models and that parameterization error will be readily identifiable. Agreement among line–by–line models is better in the longwave than in the shortwave where differing treatments of the water vapor vapor continuum affect estimates of forcing by carbon dioxide and methane. The impacts of clouds on instantaneous radiative forcing are estimated from climate model simulations. Here, the adjustment due to stratospheric temperature change by assuming fixed dynamical heating. Adjustments are large only for ozone and for carbon dioxide, for which stratospheric cooling introduces modest non–linearity.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

How Aqueous Solvation Impacts the Frequencies and Intensities of Infrared Absorption Bands in Flavin: The Quest for a Suitable Solvent Model

FTIR spectroscopy accompanied by quantum chemical simulations can reveal important information about molecular structure and intermolecular interactions in the condensed phase. Simulations typically account for the solvent either through cluster quantum mechanical (QM) models, polarizable continuum models (PCM), or hybrid quantum mechanical/molecular mechanical (QM/MM) models. Recently, we studied the effect of aqueous solvent interactions on the vibrational frequencies of lumiflavin, a minimal flavin model, using cluster QM and PCM models. Those models successfully reproduced the relative frequencies of four prominent stretching modes of flavin’s isoalloxazine ring in the diagnostic 1450–1750 cm−1 range but poorly reproduced the relative band intensities. Here, we extend our studies on this system and account for solvation through a series of increasingly sophisticated models. Only by combining elements of QM clusters, QM/MM, and PCM approaches do we obtain an improved agreement with the experiment. The study sheds light more generally on factors that can impact the computed frequencies and intensities of IR bands in solution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Protonic solid-state electrochemical synapse for physical neural networks

Physical neural networks made of analog resistive switching processors are promising platforms for analog computing. State-of-the-art resistive switches rely on either conductive filament formation or phase change. These processes suffer from poor reproducibility or high energy consumption, respectively. Herein, we demonstrate the behavior of an alternative synapse design that relies on a deterministic charge-controlled mechanism, modulated electrochemically in solid-state. The device operates by shuffling the smallest cation, the proton, in a three-terminal configuration. It has a channel of active material, WO 3 . A solid proton reservoir layer, PdH x , also serves as the gate terminal. A proton conducting solid electrolyte separates the channel and the reservoir. By protonation/deprotonation, we modulate the electronic conductivity of the channel over seven orders of magnitude, obtaining a continuum of resistance states. Proton intercalation increases the electronic conductivity of WO 3 by increasing both the carrier density and mobility. This switching mechanism offers low energy dissipation, good reversibility, and high symmetry in programming.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Leaves as bottlenecks: The contribution of tree leaves to hydraulic resistance within the soil–plant–atmosphere continuum

Within vascular plants, the partitioning of hydraulic resistance along the soil-to-leaf continuum affects transpiration and its response to environmental conditions. In trees, the fractional contribution of leaf hydraulic resistance (R leaf ) to total soil-to-leaf hydraulic resistance (R total ), or fR leaf (= R leaf /R total ), is thought to be large, but this has not been tested comprehensively. Here, we compiled a multi-biome dataset of fR leaf using new and previously published measurements of pressure differences within trees in situ. Across 80 samples, fR leaf averaged 0.51 (95% confidence interval [CI] = 0.46-0.57) and it declined with tree height. We also used the allometric relationship between field-based measurements of soil-to-leaf hydraulic conductance and laboratory-based measurements of leaf hydraulic conductance to compute the average fR leaf for 19 tree samples, which was 0.40 (95% CI = 0.29-0.56). The in-situ technique produces a more accurate descriptor of fR leaf because it accounts for dynamic leaf hydraulic conductance. Both approaches demonstrate the outsized role of leaves in controlling tree hydrodynamics. A larger fR leaf may play a role in protecting stems from loss of hydraulic conductance. Thus, the decline in fR leaf with tree height would contribute to greater drought vulnerability in taller trees and potentially to their observed disproportionate drought mortality.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Three-dimensional continuum point cloud method for large deformation and its verification

This study presents a strong form based meshfree collocation method, which is named Continuum Point Cloud Method, to solve nonlinear field equations derived from classical mechanics for deformed bodies in three-dimensional Euclidean space. The method and its implementation are benchmarked against a nonlinear vector field using manufactured solutions. The analysis of mechanical fields firstly focuses on the study of St. Venant Kirchhoff and compressible neo-Hookean materials. Results for various initial boundary value problems are presented, including benchmark cases involving unidirectional tension and simple shear. Subsequently, the study concludes with an analysis of a displacement-controlled simulation of a compressible neo-Hookean material, specifically a bar that is pulled to 50% of its original length and rotated 90°. The pure tension case yields a 1.5% error in displacement between computed and expected values and a combined tension and torsion loading case provides further insight into material behavior under complex loading conditions. The resulting normal axial and transverse stress-strain curves are also presented. Lastly, the consistency and robustness of the proposed nonlinear numerical schemes are successfully demonstrated through various numerical experiments.

Compressible neo-Hookean materials↗
DOE OSTI2024

Extreme compression of planetary gases: High-accuracy pressure-density measurements of hydrogen-helium mixtures above fourfold compression

Hydrogen (H 2 ) and helium (He), the most abundant elements in the universe, pose a unique challenge in measuring the equation of state of the mixture, owing to their differing physical properties. There remains a need for data with high enough precision to discriminate between existing equation of state (EOS) mix models in order to understand the internal structure of gas-giant planets. Here, we have measured the EOS of precompressed H 2 - He mixtures at conditions directly relevant to the planetary interiors using hypervelocity gas guns and Sandia’s Z machine with less than 10% uncertainty in density, enabling validation of mixture models. We precompressed 50:50 molar mixtures of H 2 -He to 0.1–0.2 GPa and directly measured particle velocity (in gas-gun experiments) and shock velocities (in Z-machine experiments). To complement the experimental efforts, we also computed the Hugoniots of precompressed H 2 -He mixtures using density-functional-theory-based molecular dynamics. Furthermore, we observe approximately 3- to 4.3-fold density compression at pressures up to 44 GPa.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Stochastic Modeling in a Multimaterial Continuum Mixture Shock Physics Code

Stochastic modelling approaches are presented to capture random effects at multiple time and length scales. Random processes that occur at the microscale produce nondeterministic effects at the macroscale. Here we present three stochastic modeling approaches that describe random processes at microscopic length scales and map these processes to the macroscopic length scale. The first stochastic modeling approach is based upon a particle based numerical technique to solve a Stochastic Differential Equation (SDE) using an arbitrary diffusion process to capture random processes at the microstructural level. The second approach prescribes a Probability Density Function (PDF) for the drift and diffusion of the random variable derived using the forward and backward Kolmogorov equations. This method requires mean and drift evolution PDF transport equations. The third approach is the coupling of multiple random variables which are dependent on each other. The relationship of the PDFs and a coupling function, known as a copula, produces a Joint Probability Density Function (JPDF). These stochastic modeling approaches are implemented into a Multiple Component (MC) shock physics computational code and used to model statistical fracture and reactive flow applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗