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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Elucidating and contrasting the mechanisms for Mg and Ca sulfate ion-pair formation with multi-level embedded quantum mechanics/molecular dynamics simulations

Here, solutions and minerals containing sulfate (SO 4 2- ), and Ca 2+ and Mg 2+ cations, are ubiquitous throughout the lithosphere and are significant components of seawater, thus presenting a prototypical system for the study of strong electrolytes and crystal nucleation mechanisms. However, despite their relative abundance, key questions remain unanswered about the most fundamental atomic-level steps of their mineralization pathways and aqueous dynamics. Here, we carry out enhanced sampling multi-level molecular dynamics (MD) embedded correlated wavefunction theory simulations to elucidate ion-pairing mechanisms for Mg–SO 4 and Ca–SO 4 in concentrated aqueous solution, accurately capturing effects arising from both structural dynamics and electron exchange–correlation. We predict contact-ion-pair formation to be barrierless and highly exoergic for Ca–SO 4 , in agreement with its minimal solubility, whereas for Mg–SO 4 , solvent-shared and contact ion pairs have similar free energies, qualitatively consistent with its higher solubility. Finally, we demonstrate that brief high-temperature pre-equilibration may be utilized to accelerate convergence of free energies in blue-moon-ensemble enhanced-sampling MD.

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

Suppressing the sample variance of DESI-like galaxy clustering with fast simulations

Ongoing and upcoming galaxy redshift surveys, such as the Dark Energy Spectroscopic Instrument (DESI) survey, will observe vast regions of sky and a wide range of redshifts. In order to model the observations and address various systematic uncertainties, N-body simulations are routinely adopted, however, the number of large simulations with sufficiently high mass resolution is usually limited by available computing time. Therefore, achieving a simulation volume with the effective statistical errors significantly smaller than those of the observations becomes prohibitively expensive. In this study, we apply the Convergence Acceleration by Regression and Pooling (CARPool) method to mitigate the sample variance of the DESI-like galaxy clustering in the AbacusSummit simulations, with the assistance of the quasi-N-body simulations FastPM. Based on the halo occupation distribution (HOD) models, we construct different FastPM galaxy catalogs, including the luminous red galaxies (LRGs), emission line galaxies (ELGs), and quasars, with their number densities and two-point clustering statistics well matched to those of AbacusSummit. We also employ the same initial conditions between AbacusSummit and FastPM to achieve high cross-correlation, as it is useful in effectively suppressing the variance. Our method of reducing noise in clustering is equivalent to performing a simulation with volume larger by a factor of 5 and 4 for LRGs and ELGs, respectively. We also mitigate the standard deviation of the LRG bispectrum with the triangular configurations k 2 = 2k 1 = 0.2 h Mpc -1 by a factor of 1.6. With smaller sample variance on galaxy clustering, we are able to constrain the baryon acoustic oscillations (BAO) scale parameters to higher precision. The CARPool method will be beneficial to better constrain the theoretical systematics of BAO, redshift space distortions (RSD) and primordial non-Gaussianity (NG).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Solving the Bethe-Salpeter equation on a subspace: Approximations and consequences for low-dimensional materials

It is well known that the ambient environment can dramatically renormalize the quasiparticle gap and exciton binding energies in low-dimensional materials, but the effect of the environment on the energy splitting of the spin-singlet and spin-triplet exciton states is less understood. A prominent effect is the renormalization of the exciton binding energy and optical strength (and hence the optical spectrum) through additional screening of the direct Coulomb term describing the attractive electron-hole interaction in the kernel of the Bethe-Salpeter equation. The repulsive exchange interaction responsible for the singlet-triplet splitting, on the other hand, is unscreened within formal many-body perturbation theory. However, Benedict argued that in practical calculations restricted to a subspace of the full Hilbert space, the exchange interaction should be appropriately screened by states outside of the subspace, the so-called S approximation [L. X. Benedict, Phys. Rev. B 66, 193105 (2002)PRBMDO0163-182910.1103/PhysRevB.66.193105]. Here, we systematically explore the accuracy of the S approximation for different confined systems, including a molecule and heterostructures of semiconducting and metallic layered materials. We show that the S approximation is actually exact in the limit of small exciton binding energies (i.e., small direct term) and can be used to significantly accelerate convergence of the exciton energies with respect to the number of empty states, provided that a particular effective screening consistent with the conventional Tamm-Dancoff approximation is employed. We further find that the singlet-triplet splitting in the energy of the excitons is largely unaffected by the external dielectric environment for most quasi-two-dimensional materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Natural orbitals for the ab initio no-core configuration interaction approach

Ab initio no-core configuration interaction (NCCI) calculations for the nuclear many-body problem have traditionally relied upon an antisymmetrized product (Slater determinant) basis built from harmonic oscillator orbitals. The accuracy of such calculations is limited by the finite dimensions which are computationally feasible for the truncated many-body space. We therefore seek to improve the accuracy obtained for a given basis size by optimizing the choice of single-particle orbitals. Natural orbitals, which diagonalize the one-body density matrix, provide a basis which maximizes the occupation of low-lying orbitals, thus accelerating convergence in a configuration-interaction basis, while also possibly providing physical insight into the single-particle structure of the many-body wave function. We describe the implementation of natural orbitals in the NCCI framework and examine the nature of the natural orbitals thus obtained, the properties of the resulting many-body wave functions, and the convergence of observables. After taking 3 He as an illustrative testbed, we explore aspects of NCCI calculations with natural orbitals for the ground state of the p-shell neutron halo nucleus 6 He .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Decentralized Schemes with Overlap for Solving Graph-Structured Optimization Problems

We present a new algorithmic paradigm for the decentralized solution of graph-structured optimization problems that arise in the estimation and control of network systems. A key and novel design concept of the proposed approach is that it uses overlapping subdomains to promote and accelerate convergence. We show that the algorithm converges if the size of the overlap is sufficiently large and that the convergence rate improves exponentially with the size of the overlap. The proposed approach provides a bridge between fully decentralized and centralized architectures and is flexible in that it enables the implementation of asynchronous schemes, handling of constraints, and balancing of computing, communication, and data privacy needs. The proposed scheme is tested in an estimation problem for a 9241-node power network and we show that it outperforms the alternating direction method of multipliers.

asynchronous↗
DOE OSTI2021

Optimizing and Extending the Functionality of EXARL for Scalable Reinforcement Learning [Slides]

The main goal of the Co-Design Summer School 2021 is to provide algorithmic improvements to EXARL framework by improving performance and by adding functionalities. This presentation includes an introduction to reinforcement learning and to EXARL. The researchers expanded the capability of EXARL by including additional agents like (Asynchronized) Advantage Actor Critic (A2C/A3C) and Twin Delayed Deep Deterministic Policy Gradient (TD3). They also explored algorithmic improvements such as v-trace and Prioritized Experience Replay. They found that A2C/A3C performed best with v-trace and outperformed Deep Q-Network (DQN) on both the CartPole game and the ExaBooster scientific environment. Additionally, they found that TD3 performed as good as the existing Deep Deterministic Policy Gradient (DDPG) agent and that adding Prioritized Experience Replay to DDPG accelerated convergence.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Optimization-based algorithms for nonlinear mechanics and frictional contact

An optimization-based strategy for solving nonlinear mechanics problems is proposed. In contrast to typical nonlinear equation solver algorithms that aim to find zeros in the residual force function, we minimize an energy (or energy-like) function to encourage solutions which are locally stable equilibria. These smooth and potentially non-convex objective functions are minimized using a preconditioned conjugate-gradient trust-region algorithm. Contact is formulated as an inequality constrained minimization problem, and is solved with an augmented Lagrangian algorithm. Friction is included in the approach via a regularized quasi-potential energy, and other dissipative behavior is included through the use of variational constitutive updates. Finally, to accelerate convergence rates for the Lagrange multipliers, we propose a novel multiplier update algorithm utilizing the Fischer-Burmeister function, and demonstrate super-linear solver convergence for some applications.

42 ENGINEERING↗
DOE OSTI2023

Distributed Optimal Power Management for Battery Energy Storage Systems: A Novel Accelerated Tracking ADMM Approach

Optimal power management (OPM) is critical for large-scale battery energy storage systems. Today’s methods often require formidable computational effort due to the design based on centralized numerical optimization. Thus, this paper investigates computationally distributed OPM where the agents based on the cells communicate over a network to cooperatively solve the OPM problem. We propose an accelerated tracking alternating direction method of multipliers (ADMM) algorithm to solve the distributed OPM. The proposed algorithm embeds dynamic average consensus and Nesterov’s acceleration technique in the ADMM algorithm. Not only is the proposed algorithm fully distributed without a need for fusion or aggregating nodes, but it also accelerates convergence. The paper formulates the OPM in a model predictive control framework where it seeks to regulate the charging/discharging power of each battery cell to minimize the total power losses and promote balanced use of the constituent cells while complying with the safety constraints. The paper provides ample simulation results to demonstrate the effectiveness and advantages of the proposed distributed OPM in terms of computation and convergence.

Farakhor, Amir↗
DOE OSTI2020

Solving Coupled Cluster Equations by the Newton Krylov Method

We describe using the Newton Krylov method to solve the coupled cluster equation. The method uses a Krylov iterative method to compute the Newton correction to the approximate coupled cluster amplitude. The multiplication of the Jacobian with a vector, which is required in each step of a Krylov iterative method such as the Generalized Minimum Residual (GMRES) method, is carried out through a finite difference approximation, and requires an additional residual evaluation. The overall cost of the method is determined by the sum of the inner Krylov and outer Newton iterations. We discuss the termination criterion used for the inner iteration and show how to apply pre-conditioners to accelerate convergence. We will also examine the use of regularization technique to improve the stability of convergence and compare the method with the widely used direct inversion of iterative subspace (DIIS) methods through numerical examples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1976

Accelerated iterative calculation of transonic nacelle flowfields

A method is presented for the calculation of inviscid, supercritical flowfields about axisymmetric inlet cowls. A finite-difference calculation is performed in a simple, rectangular domain obtained from the nacelle geometry by a nearly-conformal mapping procedure. Type-dependent finite-differences are constructed using a coordinate-independent, 'rotated' differencing scheme. Methods of accelerating convergence of the iterative solution are demonstrated including a hybrid fast-Poisson-solver/relaxation scheme and an extrapolated relaxation procedure. Calculated pressure distributions are compared with experimental data for a variety of Mach numbers and mass-flow ratios, and show generally good agreement.

Caughey, D. A.↗
NASA NTRS1976

The multigrid method: Fast relaxation

A multi-level grid method was studied as a possible means of accelerating convergence in relaxation calculations for transonic flows. The method employs a hierarchy of grids, ranging from very coarse (e.g. 4 x 2 mesh cells) to fine (e.g. 64 x 32); the coarser grids are used to diminish the magnitude of the smooth part of the residuals, hopefully with far less total work than would be required with optimal iterations on the finest grid. To date the method was applied quite successfully to the solution of the transonic small-disturbance equation for the velocity potential in conservation form. Nonlifting transonic flow past a parabolic arc airfoil is the example studied, with meshes of both constant and variable step size.

South, J. C., Jr.↗
NASA NTRS1977

Application of a multi-level grid method to transonic flow calculations

A multi-level grid method has been studied as a possible means of accelerating convergence in relaxation calculations for transonic flows. The method employs a hierarchy of grids, ranging from very coarse (e.g., 8 x 2 mesh cells) to fine (e.g., 128 x 32); the coarser grids are used to diminish the magnitude of the smooth part of the residuals, hopefully with far less total work than would be required with, say, optimal SLOR iterations on the finest grid. The method was applied to the solution of the transonic small-disturbance equation for the velocity potential in the conservation form. Nonlifting transonic flow past a parabolic-arc airfoil is the example studied, with meshes of both constant and variable step size.

South, J. C., Jr.↗
NASA NTRS1979

Two dimensional aerodynamic interference effects on oscillating airfoils with flaps in ventilated subsonic wind tunnels

The numerical computation of unsteady airloads acting upon thin airfoils with multiple leading and trailing-edge controls in two-dimensional ventilated subsonic wind tunnels is studied. The foundation of the computational method is strengthened with a new and more powerful mathematical existence and convergence theory for solving Cauchy singular integral equations of the first kind, and the method of convergence acceleration by extrapolation to the limit is introduced to analyze airfoils with flaps. New results are presented for steady and unsteady flow, including the effect of acoustic resonance between ventilated wind-tunnel walls and airfoils with oscillating flaps. The computer program TWODI is available for general use and a complete set of instructions is provided.

Fromme, J.↗
NASA NTRS1979

Research in navigation and optimization for space trajectories

Topics covered include: (1) initial Cartesian coordinates for rapid precision orbit prediction; (2) accelerating convergence in optimization methods using search routines by applying curvilinear projection ideas; (3) perturbation-magnitude control for difference-quotient estimation of derivatives; and (4) determining the accelerometer bias for in-orbit shuttle trajectories.

Pines, S.↗
NASA NTRS1976

Application of a multi-level grid method to transonic flow calculations

A multi-level grid method was studied as a possible means of accelerating convergence in relaxation calculations for transonic flows. The method employs a hierarchy of grids, ranging from very coarse to fine. The coarser grids are used to diminish the magnitude of the smooth part of the residuals. The method was applied to the solution of the transonic small disturbance equation for the velocity potential in conservation form. Nonlifting transonic flow past a parabolic arc airfoil is studied with meshes of both constant and variable step size.

South, J. C., Jr.↗
NASA NTRS1981

Far field conditions for compressible flows

The numerical treatment of exterior regions requires a method to convert the problem to one in a bounded region. One method is to truncate the unbounded region at some finite, artificial surface. This creates a finite computational region at the expense of imposing boundary conditions at the artificial boundary. If the problem has wave-like solutions near infinity, then these boundary conditions must simulate the radiation of energy out of the computational domain and towards infinity. Incorrect specification of these radiation boundary conditions can cause spurious reflected waves to be generated at the artificial boundary. Radiation boundary conditions which have the following properties were constructed: to accurately simulate the radiation of energy out of the computational domain; to accomplish the simulation with an accuracy which improves as fast as feasible as the artificial surface is moved outward; and to accelerate convergence to the steady state (by minimizing spurious reflections).

Bayliss, A.↗