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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 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

SU-F-T-127: Charged Particle Transport in Condensed Media

Purpose: Provide quality interaction cross sections for charged particle Monte Carlo (MC) track structure codes and evaluate low energy electron transport in condensed media. Methods: MC methods and codes are often used to model or simulate charged particle radiation transport in matter. Detailed (or event-by-event) track structure simulations are of special interest for the modeling of the physical and chemical stages of radiation action with matter and the initial radiation damage to biological systems. They require reliable interaction cross sections of all radiation qualities considered (e.g., electrons, protons, alpha particles, light and heavy ions) with the target material under consideration, mainly in the condensed phase, including liquids and solids. Interaction cross sections are calculated using the dielectric formalism, a mixture of first principles, theoretical modeling and experimental information for bulk and surface transport and implemented into MC track structure codes. Secondary electron emission yields from amorphous solid water (ASW) and thin metal foils (copper and gold) after fast proton impact are simulated and measured experimentally. Results: After considering different transport models for bulk and surface transport and a careful modeling of the experimental geometry, simulated secondary electron emission yields follow the trends of experimental data well. Furthermore, yields for electron emissions below 50 eV are sensitive to differential elastic scattering cross sections. Conclusion: Low-energy electron transport in condensed media is still a challenge for detailed track structure simulation codes. Interaction cross-sections, transport models, and target geometry need to be considered adequately. The research was funded in part by NSF Major Research Instrumentation Program 2009, Award Number: 0923270 and by NIH/NCI R01 CA93351.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

WE-E-BRE-11: New Method to Simulate DNA Damage Using Ionization Cross-Sections and a Geometrical Nucleosome Model

Purpose: To obtain probability distributions of various DNA damage types as a function of the incident electron kinetic energy. Methods: Using Geant4-DNA electron ionization cross-sections, we calculated path length distributions for electrons of energies between 10 eV and 1 MeV, defined as the length between two subsequent interactions. These path lengths were then convolved with probability distributions for the creation of same-strand damage, opposite-strand damage, clustered damage, isolated damage, and same DNA strand target damage. These probability distributions of DNA damage were obtained by a Monte Carlo routine calculating probabilities of interaction in DNA targets inside a nucleosome geometrical model. Results represent the probability of a secondary electron, initially created inside a DNA strand target, of undergoing its next interaction: (1) in the opposite strand (DSB), (2) in the same strand (SSB+), (3) in either the opposite or same-strand (clustered), (4) in the same DNA target (multiple-hit) or (5) more than 10 base pairs away (isolated). Results: Electrons with kinetic energy between 50 and 250 eV have a maximal probability of creating DSB, SSB+, clustered damage and multiple-hits in the same target The probabilities for these damage patterns have values of 2.5%, 4.3%, 6.7% and 5.4%, respectively. Isolated damage is most probable between 700 eV to 900 eV with a probability of 0.2%. Conclusion: We obtained DNA damage probability distributions as a function of electron incident energy. We showed that electrons with kinetic energies between 50 and 250 eV have the highest probability of producing complex forms of DNA damage (DSB, SSB+). We also showed that a double ionization within the same DNA target is the most frequent outcome occurring 5% of the time. It is expected that electron slowing down spectra can be convolved with our formalism to calculate source specific DNA damage patterns. Research grants from governments of Canada and Quebec. PP acknowledges partial support by the CREATE Medical Physics Research Training Network grant of the Natural Sciences and Engineering Research Council (Grant number: 432290)

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Asymptotic analysis of discrete schemes for non-equilibrium radiation diffusion

Motivated by providing well-behaved fully discrete schemes in practice, this paper extends the asymptotic analysis on time integration methods for non-equilibrium radiation diffusion in [2] to space discretizations. Therein studies were carried out on a two-temperature model with Larsen's flux-limited diffusion operator, both the implicitly balanced (IB) and linearly implicit (LI) methods were shown asymptotic-preserving. In this paper, we focus on asymptotic analysis for space discrete schemes in dimensions one and two. First, in construction of the schemes, in contrast to traditional first-order approximations, asymmetric second-order accurate spatial approximations are devised for flux-limiters on boundary, and discrete schemes with second-order accuracy on global spatial domain are acquired consequently. Then by employing formal asymptotic analysis, the first-order asymptotic-preserving property for these schemes and furthermore for the fully discrete schemes is shown. Finally, with the help of manufactured solutions, numerical tests are performed, which demonstrate quantitatively the fully discrete schemes with IB time evolution indeed have the accuracy and asymptotic convergence as theory predicts, hence are well qualified for both non-equilibrium and equilibrium radiation diffusion. - Highlights: • Provide AP fully discrete schemes for non-equilibrium radiation diffusion. • Propose second order accurate schemes by asymmetric approach for boundary flux-limiter. • Show first order AP property of spatially and fully discrete schemes with IB evolution. • Devise subtle artificial solutions; verify accuracy and AP property quantitatively. • Ideas can be generalized to 3-dimensional problems and higher order implicit schemes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Development of highly accurate approximate scheme for computing the charge transfer integral

The charge transfer integral is a key parameter required by various theoretical models to describe charge transport properties, e.g., in organic semiconductors. The accuracy of this important property depends on several factors, which include the level of electronic structure theory and internal simplifications of the applied formalism. The goal of this paper is to identify the performance of various approximate approaches of the latter category, while using the high level equation-of-motion coupled cluster theory for the electronic structure. The calculations have been performed on the ethylene dimer as one of the simplest model systems. By studying different spatial perturbations, it was shown that while both energy split in dimer and fragment charge difference methods are equivalent with the exact formulation for symmetrical displacements, they are less efficient when describing transfer integral along the asymmetric alteration coordinate. Since the “exact” scheme was found computationally expensive, we examine the possibility to obtain the asymmetric fluctuation of the transfer integral by a Taylor expansion along the coordinate space. By exploring the efficiency of this novel approach, we show that the Taylor expansion scheme represents an attractive alternative to the “exact” calculations due to a substantial reduction of computational costs, when a considerably large region of the potential energy surface is of interest. Moreover, we show that the Taylor expansion scheme, irrespective of the dimer symmetry, is very accurate for the entire range of geometry fluctuations that cover the space the molecule accesses at room temperature.

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

Machine Learning Reveals Missing Edges and Putative Interaction Mechanisms in Microbial Ecosystem Networks

Different organisms in a microbial community may drastically affect each other’s growth phenotypes, significantly affecting the community dynamics, with important implications for human and environmental health. Novel culturing methods and the decreasing costs of sequencing will gradually enable high-throughput measurements of pairwise interactions in systematic coculturing studies. However, a thorough characterization of all interactions that occur within a microbial community is greatly limited both by the combinatorial complexity of possible assortments and by the limited biological insight that interaction measurements typically provide without laborious specific follow-ups. Here, we show how a simple and flexible formal representation of microbial pairs can be used for the classification of interactions via machine learning. The approach we propose predicts with high accuracy the outcome of yet-to-be performed experiments and generates testable hypotheses about the mechanisms of specific interactions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Experimental oxygen potentials of U 1-y Pr y O 2± x and thermodynamic assessment of the U-Pr-O system

Thermogravimetric analysis (TGA) was used to determine the oxygen potentials of fluorite urania-praseodymia (U 1-y Pr y O 2± x ) solid solutions for y = 0.10 and 0.20 between 1000 and 1500 °C. A thermodynamic assessment of U-Pr-O system was performed using the CALPHAD (CALculation of PHAse Diagrams) method. Furthermore, the models well reproduce the TGA measurements and the computed phase relations are in good agreement with those proposed from an X-ray diffraction investigation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

Theoretical study on optical response in nanostructures in the Born–Markov regime: The role of spontaneous emission and dephasing

We theoretically study the linear and nonlinear optical susceptibility in a nanostructure that interacts with a classical monochromatic optical field, by means of the solution of a Born–Markov master equation in the Lindblad form, considering as environment for the system the quantum vacuum of the continuum of modes of the external electromagnetic field. The processes of spontaneous emission and dephasing between two levels of the nanostructured quantum system are studied formally, within the framework of the quantum theory of open systems. It was found that the phenomenological master equation corresponds to a Born–Markov master equation in the Lindblad form that considers only the dissipative terms of spontaneous emission and dephasing, provided that the transverse coherence time T{sub 2} is smaller than spontaneous emission time T{sub 1}. Finally, comparative results are presented between the proposed methodology and the conventional method for: optical rectification, optical absorption, generation of second harmonic and generation of third harmonic in a cylindrical quantum dot (CQD) of AsGa∕AsGaAl with a hydrogen-like impurity inside it and under the action of a uniform magnetic field.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Interpretable, extensible linear and symbolic regression models for charge density prediction using a hierarchy of many-body correlation descriptors

Here, density functional theory (DFT) is routinely used to make electronic structure predictions for high-throughput screening of materials and molecules for technologically relevant areas, like the identification of better catalysts, electronic materials, and drug discovery. However, the DFT formalism is limited by (a) its poor (quadratic-to-quartic) scaling, and (b) the need to perform repeated eigenvalue computations of the electronic Hamiltonian as part of its self-consistent field (SCF) iteration procedure to obtain the converged ground state electron density, ρ (r). Approaches that directly predict ρ (r) of a structure with high accuracy can accelerate conventional SCF calculations and can also be used in linearly scaling methods such as orbital-free DFT. To this end, we present a procedure to predict the ground state electron density of molecular and periodic three-dimensional systems directly from the atomic structure with a particular emphasis on physical interpretability. In our framework, ρ (r) is modeled using many-body correlation descriptors that accurately capture the effects of local atomic arrangements in the neighborhood of a grid point. Our use of a linear regression scheme to fit to charge density data enables transparent analysis of the relative contributions of various types of local atomic correlations. By systematically including increasingly complex correlations, our model is shown to accurately predict ρ (r) for a variety of chemically and electronically diverse systems — amorphous Ge, Al(001) slab, crystalline Ga 2 O 3 , molecular benzene, and polyethylene. We then demonstrate a symbolic regression-based protocol to construct easily computable, interpretable features from lower-order correlations that significantly improves our electron density predictions with effectively no increase in the computational cost.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Linear-Scaling Coupled Cluster with Perturbative Triple Excitations: The Divide–Expand–Consolidate CCSD(T) Model

Here, we propose a reformulation of the traditional (T) triples correction to the coupled cluster singles and doubles (CCSD) energy in terms of local Hartree–Fock (HF) orbitals such that its structural form aligns with our recently developed linear-scaling divide–expand–consolidate (DEC) coupled cluster family of local correlation methods. In a DEC-CCSD(T) calculation, a basis of local occupied and virtual HF orbitals is used to partition the correlated calculation on the full system into a number of independent atomic fragment and pair fragment calculations, each performed within a truncated set of the complete orbital space. In return, this leads to a massively parallel algorithm for the evaluation of the DEC-CCSD(T) correlation energy, which formally scales linearly with the size of the full system and has a tunable precision with respect to a conventional CCSD(T) calculation via a single energy-based input threshold. The theoretical developments are supported by proof of concept DEC-CCSD(T) calculations on a series of medium-sized molecular systems.

Algorithms↗
DOE OSTI2014

Characterizing the convective velocity fields in massive stars

We apply the mathematical formalism of vector spherical harmonics decomposition to convective stellar velocity fields from multidimensional hydrodynamics simulations and show that the resulting power spectra furnish a robust and stable statistical description of stellar convective turbulence. Analysis of the power spectra helps identify key physical parameters of the convective process such as the dominant scale of the turbulent motions that influence the structure of massive evolved pre-supernova stars. We introduce the numerical method that can be used to calculate vector spherical harmonics power spectra from two-dimensional (2D) and three-dimensional (3D) convective shell simulation data. Using this method we study the properties of oxygen shell burning and convection for a 15 M {sub ☉} star simulated by the hydrodynamics code FLASH in 2D and 3D. We discuss the importance of realistic initial conditions to achieving successful core-collapse supernova explosions in multidimensional simulations. We show that the calculated power spectra can be used to generate realizations of the velocity fields of presupernova convective shells. We find that the slope of the solenoidal mode power spectrum remains mostly constant throughout the evolution of convection in the oxygen shell in both 2D and 3D simulations. We also find that the characteristic radial scales of the convective elements are smaller in 3D than in 2D, while the angular scales are larger in 3D.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Nonequilibrium statistical mechanics and optimal prediction of partially-observed complex systems

Abstract Only a subset of degrees of freedom are typically accessible or measurable in real-world systems. As a consequence, the proper setting for empirical modeling is that of partially-observed systems. Notably, data-driven models consistently outperform physics-based models for systems with few observable degrees of freedom; e.g. hydrological systems. Here, we provide an operator-theoretic explanation for this empirical success. To predict a partially-observed system’s future behavior with physics-based models, the missing degrees of freedom must be explicitly accounted for using data assimilation and model parametrization. Data-driven models, in contrast, employ delay-coordinate embeddings and their evolution under the Koopman operator to implicitly model the effects of the missing degrees of freedom. We describe in detail the statistical physics of partial observations underlying data-driven models using novel maximum entropy and maximum caliber measures. The resulting nonequilibrium Wiener projections applied to the Mori–Zwanzig formalism reveal how data-driven models may converge to the true dynamics of the observable degrees of freedom. Additionally, this framework shows how data-driven models infer the effects of unobserved degrees of freedom implicitly, in much the same way that physics models infer the effects explicitly. This provides a unified implicit-explicit modeling framework for predicting partially-observed systems, with hybrid physics-informed machine learning methods combining both implicit and explicit aspects.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Lattice field theory study of magnetic catalysis in graphene

We discuss the simulation of the low-energy effective field theory (EFT) for graphene in the presence of an external magnetic field. Our fully nonperturbative calculation uses methods of lattice gauge theory to study the theory using a hybrid Monte Carlo approach. We investigate the phenomenon of magnetic catalysis in the context of graphene by studying the chiral condensate which is the order parameter characterizing the spontaneous breaking of chiral symmetry. In the EFT, the symmetry breaking pattern is given by $U(4) \to U(2) \times U(2)$. We also comment on the difficulty, in this lattice formalism, of studying the time-reversal-odd condensate characterizing the ground state in the presence of a magnetic field. Lastly, we study the mass spectrum of the theory, in particular the Nambu-Goldstone (NG) mode as well as the Dirac quasiparticle, which is predicted to obtain a dynamical mass.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Keldysh formalism for multiple parallel worlds

We present a compact and self-contained review of the recently developed Keldysh formalism for multiple parallel worlds. The formalism has been applied to consistent quantum evaluation of the flows of informational quantities, in particular, to the evaluation of Renyi and Shannon entropy flows. We start with the formulation of the standard and extended Keldysh techniques in a single world in a form convenient for our presentation. We explain the use of Keldysh contours encompassing multiple parallel worlds. In the end, we briefly summarize the concrete results obtained with the method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Holographic Entropy Relations

Abstract We develop a framework for the derivation of new information theoretic quantities which are natural from a holographic perspective. We demonstrate the utility of our techniques by deriving the tripartite information (the quantity associated to monogamy of mutual information) using a set of abstract arguments involving bulk extremal surfaces. Our arguments rely on formal manipulations of surfaces and not on local surgery or explicit computation of entropies through the holographic entanglement entropy prescriptions. As an application, we show how to derive a family of similar information quantities for an arbitrary number of parties. The present work establishes the foundation of a broader program that aims at the understanding of the entanglement structures of geometric states for an arbitrary number of parties. We stress that our method is completely democratic with respect to bulk geometries and is equally valid in static and dynamical situations. While rooted in holography, we expect that our construction will provide a useful characterization of multipartite correlations in quantum field theories.

Hubeny, Veronika E.↗
DOE OSTI2021

A semiparametric latent factor model for large scale temporal data with heteroscedasticity

Large scale temporal data have flourished in a vast array of applications, and their sophisticated structures, especially the heteroscedasticity among subjects with inter- and intra-temporal dependence, have fueled a great demand for new statistical models. In this paper, with covariate information, we consider a flexible model for large scale temporal data with subject-specific heteroscedasticity. Formally, the model employs latent semiparametric factors to simultaneously account for the subject-specific heteroscedasticity and the contemporaneous and/or serial correlations. The subject-specific heteroscedasticity is modeled as the product of the unobserved factor process and subject’s covariate effect, which is further characterized via additive models. For estimation, we propose a two-step procedure. First, the latent factor process and nonparametric loading are recovered through projection-based methods, and following, we estimate the regression components by approaches motivated from the generalized least squares. By scrupulously examining the non-asymptotic rates for recovering the factor process and its loading, we show the consistency and efficiency of estimated regression coefficients in the absence of prior knowledge of latent factor process and subject’s covariate effect. Here, the statistical guarantees remain valid even for finite time points that makes our method particularly appealing when the subjects significantly outnumber the observation time points. Using comprehensive simulations, we demonstrate the finite sample performance of our method, which corroborates the theoretical findings. Finally, we apply our method to a data set of air quality and energy consumption collected at 129 monitoring sites in the United States in 2015.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Actinide 5f Occupations: The Case of PuO 2

In actinide chemistry, the formal number of open-shell 5f electrons, n open , is a well-defined quantity with an integer value. The effective 5f occupation, n f , additionally takes donation and back-donation into account, generally has a non-integer value, and has varying numerical definitions. The present study explores the important distinction between n f and n open in actinide chemistry with the example of PuO2, by using electronic structure methods with a relativistic Hamiltonian in combination with experimental Pu M 5 -edge high-energy-resolution X-ray absorption and emission spectroscopic data. The total donation to the metal in PuO 2 is between 3.1 and 2.4 electrons, depending on the type of calculation, most of which is to the Pu 6d and 5f shells. The donation into 5f is sensitive to the approximations in the electronic structure model but likely amounts to 1.6/0.8 electrons when the diffuse regions of the 5f shell are included/excluded. Valence band resonant inelastic X-ray scattering experiments demonstrate that Pu 5f electron density is present in the valence band; thus, there is a clear experimental signature of covalent bonding in PuO 2 . Pu M 5 -edge and M 3 -edge high-energy-resolution X-ray absorption near-edge structures for Pu 3+ and Pu 4+ in an aqueous solution are compared to PuO 2 , showing that Pu in PuO 2 has an nf closer to Pu 4+ (aq).

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

Spin–Orbit Natural Transition Orbitals and Spin-Forbidden Transitions

Natural transition orbitals (NTOs) are in widespread use for visualizing and analyzing electronic transitions. Here, the present work introduces the analysis of formally spin-forbidden transitions with the help of complex-valued spin-orbit (SO) NTOs. The analysis specifically focuses on the components in such transitions that cause their intensity to be non-zero because of SO coupling. Transition properties such as transition dipole moments are partitioned into SO-NTO hole-particle pairs, such that contributions to the intensity from specific occupied and unoccupied orbitals are obtained. The method has been implemented within the restricted active space (RAS) self-consistent field wave function theory framework, with SO coupling treated by RAS state interaction. SO-NTOs have a broad range of potential applications, which is illustrated by the T 2 -S 1 state mixing in pyrazine, spin-forbidden vs. spin-allowed 4f–5d transitions in the Tb 3+ ion, and the phosphorescence of tris(2-phenylpyridine) iridium [Ir(ppy) 3 ].

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

The journey from forensic to predictive materials science using density functional theory

Approximate methods for electronic structure, implemented in sophisticated computer codes and married to ever-more powerful computing platforms, have become invaluable in chemistry and materials science. The maturing and consolidation of quantum chemistry codes since the 1980s, based upon explicitly correlated electronic wave functions, has made them a staple of modern molecular chemistry. Here, the impact of first principles electronic structure in physics and materials science had lagged owing to the extra formal and computational demands of bulk calculations.

36 MATERIALS SCIENCE↗