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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Analysis of Needlet Internal Linear Combination performance on B -mode data from sub-orbital experiments

The observation of primordial B modes in cosmic microwave background (CMB) polarisation data represents the main scientific goal of most of the future CMB experiments. This signal is predicted to be much lower than polarised Galactic emission (foregrounds) in any region of the sky, pointing to the need for effective component separation methods. Aims. Among all the techniques, the blind Needlet Internal Linear Combination (NILC) is of great relevance given our current limited knowledge of the B-mode foregrounds. In this work, we explore the possibility of employing NILC for the analysis of B modes reconstructed from partial-sky data, specifically addressing the complications that such an application yields such as E–B leakage, needlet filtering, and beam convolution. We consider two complementary simulated datasets of future experiments: the balloon-borne Short Wavelength Instrument for the Polarisation Explorer (SWIPE) of the Large Scale Polarisation Explorer, which targets the observation of both reionisation and recombination peaks of the primordial CMB B-mode angular power spectrum, and the ground-based Small Aperture Telescope of Simons Observatory, which, instead, is designed to observe only the recombination bump at ℓ ~ 80. We assessed the performance of the following two alternative techniques to correct for the CMB E–B leakage: the recycling technique and the Zhao-Baskaran method. We find that both techniques reduce the E–B leakage residuals at a negligible level given the sensitivity of the considered experiments, except for the recycling method in the SWIPE footprint at ℓ < 20. Thus, we implemented two extensions of the pipeline, the iterative B decomposition and the diffusive inpainting, which enabled us to recover the input CMB B-mode power for ℓ ≥ 5. For the considered experiments, we demonstrate that needlet filtering and beam convolution do not affect the CMB B-mode reconstruction. Finally, with an appropriate masking strategy, we find that NILC foregrounds subtraction allows one to achieve sensitivities on the tensor-to-scalar ratio in agreement with the targets of the considered CMB experiments.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Extended Lagrangian Born–Oppenheimer molecular dynamics using a Krylov subspace approximation

It is shown how the electronic equations of motion in extended Lagrangian Born–Oppenheimer molecular dynamics simulations can be integrated using low-rank approximations of the inverse Jacobian kernel. This kernel determines the metric tensor in the harmonic oscillator extension of the Lagrangian that drives the evolution of the electronic degrees of freedom. The proposed kernel approximation is derived from a pseudoinverse of a low-rank estimate of the Jacobian, which is expressed in terms of a generalized set of directional derivatives with directions that are given from a Krylov subspace approximation. The approach allows a tunable and adaptive approximation that can take advantage of efficient preconditioning techniques. The proposed kernel approximation for the integration of the electronic equations of motion makes it possible to apply extended Lagrangian first-principles molecular dynamics simulations to a broader range of problems, including reactive chemical systems with numerically sensitive and unsteady charge solutions. This can be achieved without requiring exact full calculations of the inverse Jacobian kernel in each time step or relying on iterative non-linear self-consistent field optimization of the electronic ground state prior to the force evaluations as in regular direct Born–Oppenheimer molecular dynamics. We note the low-rank approximation of the Jacobian is directly related to Broyden’s class of quasi-Newton algorithms and Jacobian-free Newton–Krylov methods and provides a complementary formulation for the solution of nonlinear systems of equations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Single Crystal Plasticity Model with Deformation Twinning for the High Rate Deformation of β-HMX

Deformation twinning is an active deformation mechanism during loading along certain crystallographic directions of β-cyclotetramethylene tetranitramine (β-HMX). In this work, a finite strain thermomechanical model is extended to include twinning as a deformation mechanism in addition to plastic slip. The stress is derived from the free energy expression including a term representing the equation of state. The crystal plasticity framework is used to divide the total strain into inelastic and elastic component, where the elastic part is used in the expression for the free energy. The twin systems are treated as pseudo slip systems and the shear rate on the twin systems is evaluated in terms of the twin resistance and the projection of the stress tensor. The model parameters were calibrated against a set of plate impact experiments performed on β-HMX by Dick et al. The remaining plate impact experiments are used to evaluate the predictive capability of the model. The quality of the model fits and predictions is discussed from a physical and modeling perspective. Particularly, the role of twin modeling on results is highlighted. Finally, the model is used to explore the relationship between the propensity for twinning and crystal orientation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Investigating Quantum Materials with Half-Polarized Diffraction and magnetic PDF analysis at the HB-2A Neutron Powder Diffractometer

Local magnetic ordering and anisotropy is often central to the emergent behavior and subsequent functional properties in quantum materials and beyond. Neutron powder diffraction provides a straightforward yet extremely powerful technique for quantitative measurements of microscopic magnetic properties. The HB-2A powder diffractometer located at the High Flux Isotope Reactor in ORNL is traditionally utilized for long-range magnetic structure determination. Recently these capabilities have been extended to include methods aimed at accessing local magnetism: Half- polarized neutron powder diffraction (pNPD) and magnetic pair distribution function (mPDF) analysis. These two distinct techniques are possible on HB-2A due to the versatility of the instrument’s reciprocal space coverage, resolution and novel ultra-low temperature multi-sample changers that operate down to dilution refrigerator temperatures. This provides unique capabilities not found on any powder diffraction instrument and is particularly well suited to investigations of magnetic quantum materials. The development and implementation of these techniques will be discussed with a series of science case examples ranging from geometric frustrated magnets to magnetic metal-organic frameworks. Data reduction and analysis tools will be presented that enable the extraction of the local site susceptibility tensor and local spin-spin correlations in real space. Finally, potential combinations of these techniques in the form of half-polarized magnetic pair distribution function (pmPDF) analysis will be considered. Looking forward, HB-2A is undergoing a detector upgrade that will be in the user program by 2026. This will offer an order of magnitude increase in count rates to further aid the development of these often low signal measurements and provide new scientific capabilities.

Neutron Scattering↗
DOE OSTI2020

Anti-symmetric representation of the extended magnetohydrodynamic equations

We introduce the anti-symmetric representation of the extended magnetohydrodynamic (MHD) equations. In this representation, the use of the anti-symmetric flux operator (∇·ν+ν·∇) results in conservation theorems with discrete analogs. Inherently robust numerical applications are achieved with little effort, and conservation to machine precision is possible with simple numerical schemes. Starting from the two-fluid equations, we construct a single-fluid MHD model based on generalized center-of-mass variables for the mass (√ρ), momentum (√ρν), and pressure (√ p ). This model is shown to possess identical conservation properties to the two-fluid system, with the only restriction being the use of a single temperature. Common approximations to the Braginskii heat fluxes and to the gyroviscous stress tensor are cast into our representation for convenience. The discrete conservation properties are verified using the classic Orszag–Tang vortex problem. In addition to the favorable mass, momentum, and energy conservation properties, the time reversibility of the simulations is demonstrated.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo

We review recent advances in the capabilities of the open source ab initio Quantum Monte Carlo (QMC) package QMCPACK and the workflow tool Nexus used for greater efficiency and reproducibility. The auxiliary field QMC (AFQMC) implementation has been greatly expanded to include k-point symmetries, tensor-hypercontraction, and accelerated graphical processing unit (GPU) support. These scaling and memory reductions greatly increase the number of orbitals that can practically be included in AFQMC calculations, increasing the accuracy. Advances in real space methods include techniques for accurate computation of bandgaps and for systematically improving the nodal surface of ground state wavefunctions. Results of these calculations can be used to validate application of more approximate electronic structure methods, including GW and density functional based techniques. To provide an improved foundation for these calculations, we utilize a new set of correlation-consistent effective core potentials (pseudopotentials) that are more accurate than previous sets; these can also be applied in quantum-chemical and other many-body applications, not only QMC. These advances increase the efficiency, accuracy, and range of properties that can be studied in both molecules and materials with QMC and QMCPACK.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units

Developed over the past decade, TeraChem is an electronic structure and ab initio molecular dynamics software package designed from the ground up to leverage graphics processing units (GPUs) to perform large-scale ground and excited state quantum chemistry calculations in the gas and the condensed phase. TeraChem’s speed stems from the reformulation of conventional electronic structure theories in terms of a set of individually optimized high-performance electronic structure operations (e.g., Coulomb and exchange matrix builds, one- and two-particle density matrix builds) and rank-reduction techniques (e.g., tensor hypercontraction). Recent efforts have encapsulated these core operations and provided language-agnostic interfaces. Finally, this greatly increases the accessibility and flexibility of TeraChem as a platform to develop new electronic structure methods on GPUs and provides clear optimization targets for emerging parallel computing architectures.

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

An improved ten-moment closure for reconnection and instabilities

The integration of kinetic effects in fluid models is important for global simulations of Earth's magnetosphere. The use of the two-fluid ten-moment model, which includes the pressure tensor for both species, has had some success in simulating Ganymede and Mercury with a simple closure model. Here, we discuss a heat flux closure which accounts for some limitations of the earlier work while remaining computationally tractable. Comparisons with kinetic simulations for magnetic reconnection and lower-hybrid drift instabilities show good agreement with kinetic results and improvements on previous closure models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Facile and quantitative estimation of strain in nanobubbles with arbitrary symmetry in 2D semiconductors verified using hyperspectral nano-optical imaging

When layers of van der Waals materials are deposited via exfoliation or viscoelastic stamping, nanobubbles are sometimes created from aggregated trapped fluids. Though they can be considered a nuisance, nanobubbles have attracted scientific interest in their own right owing to their ability to generate large in-plane strain gradients that lead to rich optoelectronic phenomena, especially in the semiconducting transition metal dichalcogenides. Determination of the strain within the nanobubbles, which is crucial to understanding these effects, can be approximated using elasticity theory. However, the Föppl–von Kármán equations that describe strain in a distorted thin plate are highly nonlinear and often necessitate assuming circular symmetry to achieve an analytical solution. Here, we present an easily implemented numerical method to solve for strain tensors of nanobubbles with arbitrary symmetry in 2D crystals. The method only requires topographic information from atomic force microscopy and the Poisson ratio of the 2D material. We verify that this method reproduces the strain for circularly symmetric nanobubbles that have known analytical solutions. Finally, we use the method to reproduce the Grüneisen parameter of the E' mode for 1L-WS2 nanobubbles on template-stripped Au by comparing the derived strain with measured Raman shifts from tip-enhanced Raman spectroscopy, demonstrating the utility of our method for estimating localized strain in 2D crystals.

2D materials↗
DOE OSTI2020

Exploring Hilbert space on a budget: Novel benchmark set and performance metric for testing electronic structure methods in the regime of strong correlation

This work explores the ability of classical electronic structure methods to efficiently represent (compress) the information content of full configuration interaction (FCI) wave functions. We introduce a benchmark set of four hydrogen model systems of different dimensionalities and distinctive electronic structures: a 1D chain, a 1D ring, a 2D triangular lattice, and a 3D close-packed pyramid. To assess the ability of a computational method to produce accurate and compact wave functions, we introduce the accuracy volume, a metric that measures the number of variational parameters necessary to achieve a target energy error. Using this metric and the hydrogen models, we examine the performance of three classical deterministic methods: (i) selected configuration interaction (sCI) realized both via an a posteriori (ap-sCI) and variational selection of the most important determinants, (ii) an a posteriori singular value decomposition (SVD) of the FCI tensor (SVD-FCI), and (iii) the matrix product state representation obtained via the density matrix renormalization group (DMRG). We find that the DMRG generally gives the most efficient wave function representation for all systems, particularly in the 1D chain with a localized basis. For the 2D and 3D systems, all methods (except DMRG) perform best with a delocalized basis, and the efficiency of sCI and SVD-FCI is closer to that of DMRG. For larger analogs of the models, the DMRG consistently requires the fewest parameters but still scales exponentially in 2D and 3D systems, and the performance of SVD-FCI is essentially equivalent to that of ap-sCI.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Transport coefficients for magnetic-field evolution in inviscid magnetohydrodynamics

The magnetized resistivity and electrothermal tensors when substituted into the induction equation lead to electrothermal magnetic field generation, resistive magnetic diffusion, and magnetic field advection due to resistivity gradients, temperature gradients and currents. Here, the advection terms driven by temperature gradient and current have cross-field components (perpendicular to both the magnetic field and the driving term) that depend on significantly modified versions of Braginskii’s transport coefficients. The improved fits to Braginskii’s coefficients given by Epperlein and Haines and Ji and Held give physically incorrect results for cross-field advection at small Hall parameters (product of cyclotron frequency and collision time). The errors in Epperlein and Haines’ fits are particularly severe, giving increasing advection velocities below a Hall parameter of one when they should decrease linearly to zero. Epperlein and Haines’ fits can also give erroneous advection terms due to variations in effective atomic number. The only serious error in Braginskii’s fits is an overestimate in advection due to perpendicular resistivity. New fits for the cross-field advection terms are obtained from a direct numerical solution of the Fokker-Planck equation and Ji and Held’s higher order expansion approach that are continuous functions of the effective atomic number.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Calculation of the detonation state of HN 3 with quantum accuracy

HN 3 is a unique liquid energetic material that exhibits ultrafast detonation chemistry and a transition to metallic states during detonation. We combine the Chebyshev interaction model for efficient simulation (ChIMES) many-body reactive force field and the extended-Lagrangian multiscale shock technique molecular dynamics method to calculate the detonation properties of HN 3 with the accuracy of Kohn–Sham density-functional theory. ChIMES is based on a Chebyshev polynomial expansion and can accurately reproduce density-functional theory molecular dynamics (DFT-MD) simulations for a wide range of unreactive and decomposition conditions of liquid HN 3 . We show that addition of random displacement configurations and the energies of gas-phase equilibrium products in the training set allows ChIMES to efficiently explore the complex potential energy surface. Schemes for selecting force field parameters and the inclusion of stress tensor and energy data in the training set are examined. Structural and dynamical properties and chemistry predictions for the resulting models are benchmarked against DFT-MD. We demonstrate that the inclusion of explicit four-body energy terms is necessary to capture the potential energy surface across a wide range of conditions. Our results generally retain the accuracy of DFT-MD while yielding a high degree of computational efficiency, allowing simulations to approach orders of magnitude larger time and spatial scales. The techniques and recipes for MD model creation we present allow for direct simulation of nanosecond shock compression experiments and calculation of the detonation properties of materials with the accuracy of Kohn–Sham density-functional theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

DECaNT: Simulation tool for diffusion of excitons in carbon nanotube films

In this work, we present the numerical tool DECaNT (Diffusion of Excitons in Carbon NanoTubes) that simulates exciton transport in thin films of carbon nanotubes. Through a mesh of nanotubes generated using the Bullet Physics C++ library, excitons move according to an ensemble Monte Carlo algorithm, with the scattering rates that account for tube chirality, orientation, and distance. We calculate the diffusion tensor from the position–position correlation functions and analyze its anisotropy and dependence on the film composition, morphology, and defect density.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Reduced scaling formulation of CASPT2 analytical gradients using the supporting subspace method

We present a reduced scaling and exact reformulation of state specific complete active space second-order perturbation (CASPT2) analytical gradients in terms of the MP2 and Fock derivatives using the supporting subspace method. This work follows naturally from the supporting subspace formulation of the CASPT2 energy in terms of the MP2 energy using dressed orbitals and Fock builds. For a given active space configuration, the terms corresponding to the MP2-gradient can be evaluated with O(N5) operations, while the rest of the calculations can be computed with O(N3) operations using Fock builds, Fock gradients, and linear algebra. When tensor-hyper-contraction is applied simultaneously, the computational cost can be further reduced to O(N4) for a fixed active space size. The new formulation enables efficient implementation of CASPT2 analytical gradients by leveraging the existing graphical processing unit (GPU)-based MP2 and Fock routines. We present benchmark results that demonstrate the accuracy and performance of the new method. Example applications of the new method in ab initio molecular dynamics simulation and constrained geometry optimization are given.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

The ultrafast Kerr effect in anisotropic and dispersive media

The ultrafast optical Kerr effect (OKE) is widely used to investigate the structural dynamics and interactions of liquids, solutions, and solids by observing their intrinsic nonlinear temporal responses through nearly collinear four-wave mixing. Non-degenerate mixing schemes allow for background free detection and can provide information on the interplay between a material’s internal degrees of freedom. Here, we show a source of temporal dynamics in the OKE signal that is not reflective of the internal degrees of freedom but arises from a group index and momentum mismatch. It is observed in two-color experiments on condensed media with sizable spectral dispersion, a common property near an optical resonance. In particular, birefringence in crystalline solids is able to entirely change the character of the OKE signal via the off-diagonal tensor elements of the nonlinear susceptibility. We develop a detailed description of the phase-mismatched ultrafast OKE and show how to extract quantitative information on the spectrally resolved birefringence and group index from time-resolved experiments in one and two dimensions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Gyrokinetic and extended-MHD simulations of a flow shear stabilized Z-pinch experiment

Axisymmetric (m = 0) gyrokinetic and extended-MHD simulations of a sheared-flow Z-pinch plasma are performed with the high-order finite volume code COGENT. The present gyrokinetic model solves the long-wavelength limit of the gyrokinetic equation for both ion and electron species coupled to the electrostatic gyro-Poisson equation for the electrostatic potential. The extended-MHD model is electromagnetic and includes the effects of the gyro-viscous pressure tensor, diamagnetic electron and ion heat fluxes, and generalized Ohm's law. Additionally, a prominent feature of this work is that the radial profiles for the plasma density and temperature are taken from the fusion Z-pinch experiment (FuZE), and the magnetic field profile is obtained as a solution of the MHD force balance equation. Such an approach allows to address realistic plasma parameters and provide insights into the current and planned experiments. In particular, it is demonstrated that the radial profiles play an important role in stabilization, as the embedded guiding center (E×B ) drift has a strong radial shear, which can contribute to the Z-pinch stabilization even in the absence of the fluid flow shear. The results of simulations for the FuZE plasma parameters show a decrease in the linear growth rate with an increase in the flow shear; however, full stabilization in the linear regime is not observed even for large (comparable to the Alfvén velocity) radial variations of the axial flow. Nonlinear stability properties of the FuZE plasmas are also studied, and it is found that profile broadening can have a pronounced stabilizing effect in the nonlinear regime.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Extended Lagrangian Born–Oppenheimer molecular dynamics for orbital-free density-functional theory and polarizable charge equilibration models

We report extended Lagrangian Born–Oppenheimer molecular dynamics (XL-BOMD) is formulated for orbital-free Hohenberg–Kohn density-functional theory and for charge equilibration and polarizable force-field models that can be derived from the same orbital-free framework. The purpose is to introduce the most recent features of orbital-based XL-BOMD to molecular dynamics simulations based on charge equilibration and polarizable force-field models. These features include a metric tensor generalization of the extended harmonic potential, preconditioners, and the ability to use only a single Coulomb summation to determine the fully equilibrated charges and the interatomic forces in each time step for the shadow Born–Oppenheimer potential energy surface. The orbital-free formulation has a charge-dependent, short-range energy term that is separate from long-range Coulomb interactions. This enables local parameterizations of the short-range energy term, while the long-range electrostatic interactions can be treated separately. The theory is illustrated for molecular dynamics simulations of an atomistic system described by a charge equilibration model with periodic boundary conditions. The system of linear equations that determines the equilibrated charges and the forces is diagonal, and only a single Ewald summation is needed in each time step. The simulations exhibit the same features in accuracy, convergence, and stability as are expected from orbital-based XL-BOMD.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Electromagnetic torque measurements in DIII-D using internal/external magnetic field decomposition

Given spatially resolved measurements of normal and tangential components of the magnetic field just outside the surface of a magnetically confined plasma, the field at the measurement location can be uniquely decomposed into contributions from the plasma and from external sources. This principle allows direct measurement of the electromagnetic torque on the plasma without knowledge of the distribution of the internal and external currents, similar to the more well-known formalism using the Maxwell stress tensor. The internal/external field decomposition also enables a mixed approach that incorporates any explicitly known current distributions (e.g., from non-axisymmetric coils). We discuss the requirements and limitations of such an approach to torque measurements. Experimental measurements of the torque evolution as a rotating tearing mode locks to the wall in the DIII-D tokamak are consistent with a simple model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗