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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

THE CONTRIBUTION OF FERMI -2LAC BLAZARS TO DIFFUSE TEV–PEV NEUTRINO FLUX

The recent discovery of a diffuse cosmic neutrino flux extending up to PeV energies raises the question of which astrophysical sources generate this signal. Blazars are one class of extragalactic sources which may produce such high-energy neutrinos. We present a likelihood analysis searching for cumulative neutrino emission from blazars in the 2nd Fermi -LAT AGN catalog (2LAC) using IceCube neutrino data set 2009-12, which was optimized for the detection of individual sources. In contrast to those in previous searches with IceCube, the populations investigated contain up to hundreds of sources, the largest one being the entire blazar sample in the 2LAC catalog. No significant excess is observed, and upper limits for the cumulative flux from these populations are obtained. These constrain the maximum contribution of 2LAC blazars to the observed astrophysical neutrino flux to 27% or less between around 10 TeV and 2 PeV, assuming the equipartition of flavors on Earth and a single power-law spectrum with a spectral index of −2.5. We can still exclude the fact that 2LAC blazars (and their subpopulations) emit more than 50% of the observed neutrinos up to a spectral index as hard as −2.2 in the same energy range. Our result takes into account the fact that the neutrino source count distribution is unknown, and it does not assume strict proportionality of the neutrino flux to the measured 2LAC γ -ray signal for each source. Additionally, we constrain recent models for neutrino emission by blazars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

A Monte Carlo synthetic-acceleration method for solving the thermal radiation diffusion equation

We present a novel synthetic-acceleration-based Monte Carlo method for solving the equilibrium thermal radiation diffusion equation in three spatial dimensions. The algorithm performance is compared against traditional solution techniques using a Marshak benchmark problem and a more complex multiple material problem. Our results show that our Monte Carlo method is an effective solver for sparse matrix systems. For solutions converged to the same tolerance, it performs competitively with deterministic methods including preconditioned conjugate gradient and GMRES. We also discuss various aspects of preconditioning the method and its general applicability to broader classes of problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Temperature dependence of diffusion length, lifetime and minority electron mobility in GaInP

The mobility of electrons in double heterostructures of p-type Ga{sub 0.50}In{sub 0.50}P has been determined by measuring minority carrier diffusion length and lifetime. The minority electron mobility increases monotonically from 300 K to 5 K, limited primarily by optical phonon and alloy scattering. Comparison to majority electron mobility over the same temperature range in comparably doped samples shows a significant reduction in ionized impurity scattering at lower temperatures, due to differences in interaction of repulsive versus attractive carriers with ionized dopant sites. These results should be useful in modeling and optimization for multi-junction solar cells and other optoelectronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2014

A fixed-node Diffusion Monte Carlo study of the 1,2,3-tridehydrobenzene triradical

The electronic structure of 1,2,3-tridehydrobenzene was investigated using quantum Monte Carlo methods. The radical contains two low-lying electronic states that are nearly degenerate adiabatically (within 2 kcal/mol separation), according to previous coupled cluster calculations. We performed Diffusion Monte Carlo (DMC) calculations starting from Multi-Reference Configuration Interaction (MRCI) trial wavefunctions, with a complete active space (CAS) containing 9 electrons in 9 orbitals, CAS(9,9). Our converged DMC results are in close agreement with the best coupled-cluster results, and further strengthen the assignment of a {sup 2}A{sub 1} ground state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Chemical insight from density functional modeling of molecular adsorption: Tracking the bonding and diffusion of anthracene derivatives on Cu(111) with molecular orbitals

We present a method of analyzing the results of density functional modeling of molecular adsorption in terms of an analogue of molecular orbitals. This approach permits intuitive chemical insight into the adsorption process. Applied to a set of anthracene derivates (anthracene, 9,10-anthraquinone, 9,10-dithioanthracene, and 9,10-diselenonanthracene), we follow the electronic states of the molecules that are involved in the bonding process and correlate them to both the molecular adsorption geometry and the species’ diffusive behavior. We additionally provide computational code to easily repeat this analysis on any system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Towards a systematic assessment of errors in diffusion Monte Carlo calculations of semiconductors: Case study of zinc selenide and zinc oxide

The fixed node diffusion Monte Carlo (DMC) method has attracted interest in recent years as a way to calculate properties of solid materials with high accuracy. However, the framework for the calculation of properties such as total energies, atomization energies, and excited state energies is not yet fully established. Several outstanding questions remain as to the effect of pseudopotentials, the magnitude of the fixed node error, and the size of supercell finite size effects. Here, we consider in detail the semiconductors ZnSe and ZnO and carry out systematic studies to assess the magnitude of the energy differences arising from controlled and uncontrolled approximations in DMC. The former include time step errors and supercell finite size effects for ground and optically excited states, and the latter include pseudopotentials, the pseudopotential localization approximation, and the fixed node approximation. We find that for these compounds, the errors can be controlled to good precision using modern computational resources and that quantum Monte Carlo calculations using Dirac-Fock pseudopotentials can offer good estimates of both cohesive energy and the gap of these systems. We do however observe differences in calculated optical gaps that arise when different pseudopotentials are used.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Overlapping localized exponential time differencing methods for diffusion problems

The localized exponential time differencing (ETD) based on overlapping domain decomposition has been recently introduced for extreme-scale phase field simulations of coarsening dynamics, which displays excellent parallel scalability in supercomputers. This paper serves as the first step toward building a solid mathematical foundation for this approach. We study the overlapping localized ETD schemes for a model time-dependent diffusion equation discretized in space by the standard central difference. Two methods are proposed and analyzed for solving the fully discrete localized ETD systems: the first one is based on Schwarz iteration applied at each time step and involves solving stationary problems in the subdomains at each iteration, while the second one is based on the Schwarz waveform relaxation algorithm in which time-dependent subdomain problems are solved at each iteration. The convergences of the associated iterative solutions to the corresponding fully discrete localized ETD solution and to the exact semidiscrete solution are rigorously proved. Finally, numerical experiments are also carried out to confirm theoretical results and to compare the performance of the two methods.

58 GEOSCIENCES↗
DOE OSTI2022

Diffusion Monte Carlo approaches for studying nuclear quantum effects in fluxional molecules

Abstract Diffusion quantum Monte Carlo (DMC) provides a powerful approach for obtaining the ground state energy and wave function of molecules, ions, and molecular clusters. The approach is uniquely well suited for studies of fluxional molecules, which undergo large amplitude vibrational motions even in their ground state. In contrast to the electronic structure problem, where the wave function must be antisymmetric with respect to exchange of any pair of electrons, the wave function for the ground vibrational state is nodeless. This greatly simplifies the application of DMC for vibrational problems. Because there is not a single potential function that can be used to describe the intramolecular and intermolecular interactions in all molecular systems, most methods that are used to describe nuclear quantum effects rely on a carefully chosen zero‐order description of the molecular vibrations. In contrast, DMC calculations can be performed in Cartesian coordinates, making the DMC algorithm easily transferable between different chemical systems. In this contribution, the theory that underlies DMC will be discussed along with important considerations for performing DMC calculations. Extensions for evaluating vibrationally excited states and molecular properties are also discussed. Insights that can be obtained from DMC calculations are illustrated in the context of the protonated water clusters. This article is categorized under: Molecular and Statistical Mechanics > Molecular Dynamics and Monte‐Carlo Methods Theoretical and Physical Chemistry > Spectroscopy

Chemistry↗
DOE OSTI2022

Molecular Simulations Probing the Adsorption and Diffusion of Ammonia, Nitrogen, Hydrogen, and Their Mixtures in Bulk MFI Zeolite and MFI Nanosheets at High Temperature and Pressure

Recent advances in the synthesis of MFI zeolite nanosheets have led to highly selective membranes that are promising candidates for small-scale ammonia separation from ammonia/nitrogen/hydrogen mixtures in distributed green ammonia production plants. Using force-field-based molecular simulations, we evaluate the performance of bulk all-silica MFI zeolite and a 3 nm thick all-silica MFI nanosheet for ammonia/nitrogen/hydrogen separations at moderate temperature and pressure conditions (T = 373 K, p = 5 bar) as well as conditions relevant for a membrane-based reactor–separator process (T = 523 or 623 K, p = 80 bar). Isobaric–isothermal Gibbs ensemble Monte Carlo (GEMC) simulations were carried out to understand the selective adsorption behavior for these mixtures. Molecular dynamics simulations in the canonical ensemble were performed to examine the transport behavior of ammonia in a mixture with nitrogen or hydrogen at loadings obtained from the GEMC simulations. Our results show that both bulk MFI and the nanosheet with explicit surface silanols are highly selective toward ammonia adsorption, but the adsorption selectivity decreases by factors of 4 and 10 for ammonia/nitrogen and ammonia/hydrogen mixtures as the temperature is increased from 373 to 623 K. Conversely, the diffusion selectivities toward ammonia are more favorable at process-relevant temperatures and for the MFI nanosheet. Here, at T = 523 K and p = 80 bar, our simulations predict overall separation factors of 3.8 ± 0.2 and 4.5 ± 0.3 for ammonia/nitrogen and ammonia/hydrogen mixtures, respectively, in the bulk MFI zeolite, and separation factors of 8.6 ± 0.4 and 12.5 ± 0.8, respectively, for the MFI nanosheet.

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

Molecular Dynamics Simulations of Water Structure and Diffusion in a 1 nm Diameter Silica Nanopore as a Function of Surface Charge and Alkali Metal Counterion Identity

Water confined in nanopores-particularly in pores narrower than 2 nm-displays distinct physicochemical properties that remain incompletely examined despite their importance in nanofluidics, molecular biology, geology, and materials sciences. In this study, we use molecular dynamics simulations to investigate the coordination structure and mobility of water and alkali metals (Li, Na, K, Cs) inside a 1 nm diameter cylindrical silica nanopore as a function of surface charge density, a model system particularly relevant to the alteration kinetics of silicate glasses and minerals in geologic formations. We find that the presence of a negative surface charge and adsorbed counterions within the pore strongly impacts water structure and dynamics. In particular, it significantly orients water O-H bonds toward the surface and slows water diffusion by almost 1 order of magnitude. Ion crowding in the charged nanopore enhances the tendency of counterions to coordinate closely with the silica surface, which moderates the impact of ions on water dynamics. Co-ions are strongly excluded from the nanopore at all surface charges, suggesting that the 1 nm diameter cylindrical silica nanopores likely exhibit nearly ideal semipermeable membrane transport properties.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗