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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 1,765 records · Page 98
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

A spectral analysis of the domain decomposed Monte Carlo method for linear systems

The domain decomposed behavior of the adjoint Neumann-Ulam Monte Carlo method for solving linear systems is analyzed using the spectral properties of the linear oper- ator. Relationships for the average length of the adjoint random walks, a measure of convergence speed and serial performance, are made with respect to the eigenvalues of the linear operator. In addition, relationships for the effective optical thickness of a domain in the decomposition are presented based on the spectral analysis and diffusion theory. Using the effective optical thickness, the Wigner rational approxi- mation and the mean chord approximation are applied to estimate the leakage frac- tion of random walks from a domain in the decomposition as a measure of parallel performance and potential communication costs. The one-speed, two-dimensional neutron diffusion equation is used as a model problem in numerical experiments to test the models for symmetric operators with spectral qualities similar to light water reactor problems. We find, in general, the derived approximations show good agreement with random walk lengths and leakage fractions computed by the numerical experiments.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Probing the consistency of cosmological contours for supernova cosmology

As the scale of cosmological surveys increases, so does the complexity in the analyses. This complexity can often make it difficult to derive the underlying principles, necessitating statistically rigorous testing to ensure the results of an analysis are consistent and reasonable. This is particularly important in multi-probe cosmological analyses like those used in the Dark Energy Survey (DES) and the upcoming Legacy Survey of Space and Time, where accurate uncertainties are vital. In this paper, we present a statistically rigorous method to test the consistency of contours produced in these analyses and apply this method to the Pippin cosmological pipeline used for type Ia supernova cosmology with the DES. We make use of the Neyman construction, a frequentist methodology that leverages extensive simulations to calculate confidence intervals, to perform this consistency check. A true Neyman construction is too computationally expensive for supernova cosmology, so we develop a method for approximating a Neyman construction with far fewer simulations. We find that for a simulated dataset, the 68% contour reported by the Pippin pipeline and the 68% confidence region produced by our approximate Neyman construction differ by less than a percent near the input cosmology; however, they show more significant differences far from the input cosmology, with a maximal difference of 0.05 in $Ω$ M and 0.07 in w. In conclusion, this divergence is most impactful for analyses of cosmological tensions, but its impact is mitigated when combining supernovae with other cross-cutting cosmological probes, such as the cosmic microwave background.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Strategies to Obtain Reliable Energy Landscapes from Embedded Multireference Correlated Wavefunction Methods for Surface Reactions

Embedded correlated wavefunction (ECW) theory is a powerful tool for studying ground- and excited-state reaction mechanisms and associated energetics in heterogeneous catalysis. Several factors are important to obtaining reliable ECW energies, critically the construction of consistent active spaces (ASs) along reaction pathways when using a multireference correlated wavefunction (CW) method that relies on a subset of orbital spaces in the configuration interaction expansion to account for static electron correlation, e.g., complete AS self-consistent field theory, in addition to the adequate partitioning of the system into a cluster and environment, as well as the choice of a suitable basis set and number of states included in excited-state simulations. Here, in this work, we conducted a series of systematic studies to develop best-practice guidelines for ground- and excited-state ECW theory simulations, utilizing the decomposition of NH 3 on Pd(111) as an example. We determine that ECW theory results are relatively insensitive to cluster size, the aug-cc-pVDZ basis set provides an adequate compromise between computational complexity and accuracy, and that a fixed-clean-surface approximation holds well for the derivation of the embedding potential. Additionally, we demonstrate that a merging approach, which involves generating ASs from the molecular fragments at each configuration, is preferable to a creeping approach, which utilizes ASs from adjacent structures as an initial guess, for the generation of consistent potential energy curves involving open-d-shell metal surfaces, and, finally, we show that it is essential to include bands of excited states in their entirety when simulating excited-state reaction pathways.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Efficient Implementation of NOCI-MP2 Using the Resolution of the Identity Approximation with Application to Charged Dimers and Long C–C Bonds in Ethane Derivatives

An efficient implementation of the perturb-then-diagonalize nonorthogonal configuration interaction method with second-order Møller-Plesset perturbation theory (NOCI-MP2) is introduced. Relative to other low scaling multireference perturbation theories, NOCI-MP2 often requires a much smaller active space because of the use of nonorthogonal reference configurations. Reworking the NOCI-MP2 equations with the resolution of the identity (RI) approximation enables the method to have the same memory requirements and computational scaling as single reference RI-MP2. The working equations are extended to include single substitutions as required when the reference determinants do not satisfy the Hartree-Fock equations. A detailed computational algorithm is presented along with timings to establish the performance of the implementation. NOCI-MP2 is applied to the binding energy and charge resonance energy in dication and monocation π dimers, as well as didiamantane ethane, and hexaphenylethane. A well-defined set of nonorthogonal determinants are obtained using absolutely localized molecular orbitals (ALMOs), as solutions to the self-consistent field for molecular interactions (SCF-MI) equations corresponding to covalent and ionic determinants. Agreement with experimental information where available, and other multireference methods, is satisfactory, with the use of an 0.3 au level shift to guard against large MP2 amplitudes. For didiamantane ethane and hexaphenylethane, large dispersion forces help stabilize the molecules despite the steric repulsion. However, in the case of hexaphenylethane, the energy penalty from the geometric distortion of the fragments critically weakens the bond.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A Conical Intersection Influences the Ground State Rearrangement of Fulvene to Benzene

The rearrangement of fulvene to benzene is believed to play an important role in the formation of soot during hydrocarbon combustion. Previous work has identified two possible mechanisms for the rearrangement-a unimolecular path and a hydrogen-atom-assisted, bimolecular path. Computational results to date have suggested that the unimolecular mechanism faces a barrier of about 74 kcal/mol, which makes it unable to compete with the bimolecular mechanism under typical combustion conditions. This computed barrier is about 10 kcal/mol higher than the experimental value, which is an unusually large discrepancy for modern electronic structure theory. In the present work, we have reinvestigated the unimolecular mechanism computationally, and we have found a second transition state that is approximately 10 kcal/mol lower in energy than the previously identified one and, therefore, in excellent agreement with the experimental value. The existence of two transition states for the same rearrangement arises because there is a conical intersection between the two lowest singlet states which occurs in the vicinity of the reaction coordinates. The two possible paths around the cone on the lower adiabatic surface give rise to the two distinct saddle points. The lower barrier for the unimolecular mechanism now makes it competitive with the bimolecular one, according to our calculations. In support of this conclusion, we have reanalyzed some previous experimental results on anisole pyrolysis, which leads to benzene as a significant product and have shown that the unimolecular and bimolecular mechanisms for fulvene ? benzene must be occurring competitively in that system. Finally, we have identified that similar conical intersections arise during the isomerizations of benzofulvene and isobenzofulvene to naphthalene.

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

New Dimension in Ab Initio Electronic Structure Theory: Temperature, Pressure, and Chemical Potential

Ab initio electronic structure theory has transformed gas-phase molecular science with its predictive ability. In the attempt to bring such predictive ability to macroscopic systems and condensed matter, the theory must integrate quantum mechanics with statistical thermodynamics, so that thermodynamic functions such as free energy, internal energy, entropy, and chemical potentials are computed as functions of temperature in a systematically converging series of approximations. Here, a general, versatile strategy of elevating ab initio electronic structure theory to nonzero temperatures is introduced and discussed.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2011

Low-energy neutral-current neutrino scattering on nuclei

Inelastic cross-sections of neutral current neutrino scattering on the {sup 40}Ar isotope, detector-medium of the ongoing ICARUS experiment, are computed in the context of the quasi-particle random phase approximation by utilizing realistic two-nucleon forces. ICARUS is a multipurpose neutrino physics experiment that includes in its objectives low-energy neutrino detection. The incoming neutrino energy range adopted in our calculations ({epsilon}{sub {nu}}{<=}100 MeV), covers the laboratory low-energy beta-beam-neutrinos and pion-muon stopped neutrino-beams operating or planned to be conducted at future neutron spallation sources. One of the main goals of these neutrino beams is to measure neutrino-nucleus cross sections at low-energies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

Interaction of nonthermal muon beam with electron-positron-photon plasma: A thermal field theory approach

Interaction of a muon beam with hot dense QED plasma is investigated. Plasma system contains electrons and positrons with Fermi-Dirac distribution and Bose-Einstein distributed photons while the beam particles have nonthermal distribution. The energy loss of the beam particles during the interaction with plasma is calculated to complete leading order of interaction in terms of the QED coupling constant using thermal field theory approach. The screening effects of the plasma are computed consistently using resummation of perturbation theory with hard thermal loop approximation according to the Braaten-Pisarski method. Time evolution of the plasma characteristics and also plasma identifications during the interaction are investigated. Effects of the nonthermal parameter of the beam distribution on the energy exchange and the evolution of plasma-beam system are also explained.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Nanoscale transport of phonons: Dimensionality, subdiffusion, molecular damping, and interference effects

We examine heat transport carried by acoustic phonons in the systems composed of nanoscale chains of masses coupled to two thermal baths of different temperatures. Thermal conductance is obtained by using linearized Landauer-type formula for heat flux with phonon transmission probability calculated within atomistic Green's functions (AGF) method. AGF formalism is extended onto dissipative chains of masses with harmonic coupling beyond nearest-neighbor approximation, while atomistic description of heat reservoirs is also included into computational scheme. In particular, the phonon lifetimes and the phonon frequency shifts are discussed for harmonic lattices of different dimensions. Further, resonant structure of phonon transmission spectrum is analyzed with respect to reservoir-induced effects, molecular damping, and mass-to-mass harmonic coupling. Analysis of transmission zeros (antiresonances) and their accompanied Fano-shape resonances are discussed as a result of interference effects between different vibrational modes. Finally, we also predict subdiffusive transport regime for low-frequency ballistic phonons propagated along a linear chain of harmonically coupled masses.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Equation of state of dense plasmas: Orbital-free molecular dynamics as the limit of quantum molecular dynamics for high-Z elements

The applicability of quantum molecular dynamics to the calculation of the equation of state of a dense plasma is limited at high temperature by computational cost. Orbital-free molecular dynamics, based on a semiclassical approximation and possibly on a gradient correction, is a simulation method available at high temperature. For a high-Z element such as lutetium, we examine how orbital-free molecular dynamics applied to the equation of state of a dense plasma can be regarded as the limit of quantum molecular dynamics at high temperature. For the normal mass density and twice the normal mass density, we show that the pressures calculated with the quantum approach converge monotonically towards those calculated with the orbital-free approach; we observe a faster convergence when the orbital-free approach includes the gradient correction. We propose a method to obtain an equation of state reproducing quantum molecular dynamics results up to high temperatures where this approach cannot be directly implemented. With the results already obtained for low-Z plasmas, the present study opens the way for reproducing the quantum molecular dynamics pressure for all elements up to high temperatures.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Spatial filter based light-sheet laser interference technique for three-dimensional nanolithography

We propose a laser interference technique for the fabrication of 3D nano-structures. This is possible with the introduction of specialized spatial filter in a 2π cylindrical lens system (consists of two opposing cylindrical lens sharing a common geometrical focus). The spatial filter at the back-aperture of a cylindrical lens gives rise to multiple light-sheet patterns. Two such interfering counter-propagating light-sheet pattern result in periodic 3D nano-pillar structure. This technique overcomes the existing slow point-by-point scanning, and has the ability to pattern selectively over a large volume. The proposed technique allows large-scale fabrication of periodic structures. Computational study shows a field-of-view (patterning volume) of approximately 12.2 mm{sup 3} with the pillar-size of 80 nm and inter-pillar separation of 180 nm. Applications are in nano-waveguides, 3D nano-electronics, photonic crystals, and optical microscopy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Modeling surface motion effects in N{sub 2} dissociation on W(110): Ab initio molecular dynamics calculations and generalized Langevin oscillator model

Accurately modeling surface temperature and surface motion effects is necessary to study molecule-surface reactions in which the energy dissipation to surface phonons can largely affect the observables of interest. We present here a critical comparison of two methods that allow to model such effects, namely, the ab initio molecular dynamics (AIMD) method and the generalized Langevin oscillator (GLO) model, using the dissociation of N{sub 2} on W(110) as a benchmark. AIMD is highly accurate as the surface atoms are explicitly part of the dynamics, but this advantage comes with a large computational cost. The GLO model is much more computationally convenient, but accounts for lattice motion effects in a very approximate way. Results show that, despite its simplicity, the GLO model is able to capture the physics of the system to a large extent, returning dissociation probabilities which are in better agreement with AIMD than static-surface results. Furthermore, the GLO model and the AIMD method predict very similar energy transfer to the lattice degrees of freedom in the non-reactive events, and similar dissociation dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Robust determination of the chemical potential in the pole expansion and selected inversion method for solving Kohn-Sham density functional theory

Fermi operator expansion (FOE) methods are powerful alternatives to diagonalization type methods for solving Kohn-Sham density functional theory (KSDFT). One example is the pole expansion and selected inversion (PEXSI) method, which approximates the Fermi operator by rational matrix functions and reduces the computational complexity to at most quadratic scaling for solving KSDFT. Unlike diagonalization type methods, the chemical potential often cannot be directly read off from the result of a single step of evaluation of the Fermi operator. Hence multiple evaluations are needed to be sequentially performed to compute the chemical potential to ensure the correct number of electrons within a given tolerance. This hinders the performance of FOE methods in practice. In this paper, we develop an efficient and robust strategy to determine the chemical potential in the context of the PEXSI method. The main idea of the new method is not to find the exact chemical potential at each self-consistent-field (SCF) iteration but to dynamically and rigorously update the upper and lower bounds for the true chemical potential, so that the chemical potential reaches its convergence along the SCF iteration. Instead of evaluating the Fermi operator for multiple times sequentially, our method uses a two-level strategy that evaluates the Fermi operators in parallel. In the regime of full parallelization, the wall clock time of each SCF iteration is always close to the time for one single evaluation of the Fermi operator, even when the initial guess is far away from the converged solution. We demonstrate the effectiveness of the new method using examples with metallic and insulating characters, as well as results from ab initio molecular dynamics.

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

Advanced data analysis in inertial confinement fusion and high energy density physics

Bayesian analysis enables flexible and rigorous definition of statistical model assumptions with well-characterized propagation of uncertainties and resulting inferences for single-shot, repeated, or even cross-platform data. This approach has a strong history of application to a variety of problems in physical sciences ranging from inference of particle mass from multi-source high-energy particle data to analysis of black-hole characteristics from gravitational wave observations. The recent adoption of Bayesian statistics for analysis and design of high-energy density physics (HEDP) and inertial confinement fusion (ICF) experiments has provided invaluable gains in expert understanding and experiment performance. In this Review, we discuss the basic theory and practical application of the Bayesian statistics framework. We highlight a variety of studies from the HEDP and ICF literature, demonstrating the power of this technique. Due to the computational complexity of multi-physics models needed to analyze HEDP and ICF experiments, Bayesian inference is often not computationally tractable. Two sections are devoted to a review of statistical approximations, efficient inference algorithms, and data-driven methods, such as deep-learning and dimensionality reduction, which play a significant role in enabling use of the Bayesian framework. We provide additional discussion of various applications of Bayesian and machine learning methods that appear to be sparse in the HEDP and ICF literature constituting possible next steps for the community. We conclude by highlighting community needs, the resolution of which will improve trust in data-driven methods that have proven critical for accelerating the design and discovery cycle in many application areas.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Artificial-intelligence-driven shot reduction in quantum measurement

Variational Quantum Eigensolver (VQE) provides a powerful solution for approximating molecular ground state energies by combining quantum circuits and classical computers. However, estimating probabilistic outcomes on quantum hardware requires repeated measurements (shots), incurring significant costs as accuracy increases. Optimizing shot allocation is thus critical for improving the efficiency of VQE. Current strategies rely heavily on hand-crafted heuristics requiring extensive expert knowledge. This paper proposes a reinforcement learning (RL)-based approach that automatically learns shot assignment policies to minimize total measurement shots while achieving convergence to the minimum of the energy expectation in VQE. The RL agent assigns measurement shots across VQE optimization iterations based on the progress of the optimization. This approach reduces VQE's dependence on static heuristics and human expertise. When the RL-enabled VQE is applied to a small molecule, a shot reduction policy is learned. The policy demonstrates transferability across systems and compatibility with other wavefunction Ansätze. In addition to these specific findings, this work highlights the potential of RL for automatically discovering efficient and scalable quantum optimization strategies.

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

Loss-of-Coolant Accident Analysis of a High-Burnup Pressurized Water Reactor Core Design Using Gadolinia-Doped UO 2

High-burnup and extended enrichment fuels are of interest for extending the cycle lengths of pressurized water reactors from 18 to 24 months. Changes to the fuel design and core loading scheme have potentially significant safety implications due to power distribution effects, reduced thermal conductivity, and/or increased plenum pressures due to additional burnable poison loadings. Additionally, higher burnups result in increased material degradation and risk of fuel fragmentation, relocation, and dispersal (FFRD). A representative 24-month core design using gadolinia-doped UO 2 was analyzed for performance under large-break (LB) loss-of-coolant accident (LOCA) conditions using PARCS, RELAP5-3D, and BISON. Furthermore, all considered acceptance criteria were met, with no cases exceeding the 1477 K maximum cladding temperature or the post-quench ductility oxidation limit of 17% equivalent cladding reacted. Full-core FFRD susceptibility was estimated to be approximately 455 kg, though high uncertainties exist with current approaches for computing susceptibility. Undoped fuel rods are more likely to be limiting due to higher linear heat rates. Relatively high burnup and linear heat rate rods located in second batch assemblies are of greatest safety significance during LB LOCA for this high-burnup core design.

High burnup↗
DOE OSTI2024

Heavy dark matter in white dwarfs: multiple-scattering capture and thermalization

We present an improved treatment for the scattering of heavy dark matter from the ion constituents of a white dwarf. In the heavy dark matter regime, multiple collisions are required for the dark matter to become gravitationally captured. Our treatment incorporates all relevant physical effects including the dark matter trajectories, nuclear form factors, and radial profiles for the white dwarf escape velocity and target number densities. Our capture rates differ by orders of magnitude from previous estimates, which have typically used approximations developed for dark matter scattering in the Earth. We also compute the time for the dark matter to thermalize in the center of the white dwarf, including in-medium effects such as phonon emission and absorption from the ionic lattice in the case where the star has a crystallized core. We find much shorter thermalization timescales than previously estimated, especially if the white dwarf core has crystallized. We illustrate the importance of our improved approach by determining the cross section required for accumulated asymmetric dark matter to self-gravitate.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

MONKES: a fast neoclassical code for the evaluation of monoenergetic transport coefficients in stellarator plasmas

Abstract MONKES is a new neoclassical code for the evaluation of monoenergetic transport coefficients in stellarators. By means of a convergence study and benchmarks with other codes, it is shown that MONKES is accurate and efficient. The combination of spectral discretization in spatial and velocity coordinates with block sparsity allows MONKES to compute monoenergetic coefficients at low collisionality, in a single core, in approximately one minute. MONKES is sufficiently fast to be integrated into stellarator optimization codes for direct optimization of the bootstrap current and to be included in predictive transport suites. The code and data from this paper are available at https://github.com/JavierEscoto/MONKES/ .

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗