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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Kinetics calculation of fast periodic pulsed reactors using MCNP6

Fast periodic pulsed reactor is a type of reactor in which the fission bursts are formed entirely with external reactivity modulation with a specified time periodicity. This type of reactors could generate much larger intensity of neutron beams for experimental use, compared with the steady state reactors. In the design of fast periodic pulsed reactors, the time dependent simulation of the power pulse is majorly based on a point kinetic model, which is known to have limitations. A more accurate calculation method is desired for the design analyses of fast periodic pulsed reactors. Monte Carlo computer code MCNP6 is used for this task due to its three dimensional transport capability with a continuous energy library. Some new routines were added to simulate the rotation of the movable reflector parts in the time dependent calculation. Fast periodic pulsed reactor IBR-2M was utilized to validate the new routines. This reactor is periodically in prompt supercritical state, which lasts for similar to 400 mu s, during the equilibrium state. This generates long neutron fission chains, which requires tremendously large amount of computation time during Monte Carlo simulations. Russian Roulette was applied for these very long neutron chains in MCNP6 calculation, combined with other approaches to improve the efficiency of the simulations. In the power pulse of the IBR-2M at equilibrium state, there is some discrepancy between the experimental measurements and the calculated results using the point kinetics model. MCNP6 results matches better the experimental measurements, which shows the merit of using MCNP6 calculation relative to the point kinetics model.

Zhong, Z.↗
DOE OSTI2021

First principles calculations in support of Pu aging: calculating the effects of lattice imperfections on thermodynamics

Plutonium (Pu) has, in theory, well defined crystal structures: its atoms are arranged in regular spatial patterns. But Pu is radioactive, and as its nuclei decay those regular spatial patterns are interrupted. The interruptions are lattice imperfections, which are known to affect how materials respond to their environment. To adequately model Pu, we need to know which lattice imperfections are present, how they interact with each other, and how they affect the material’s response to its environment. The work presented here aims to use density functional theory (DFT) calculations to begin to answer the latter, in particular, how individual lattice imperfections affect measurable effects including thermal expansion (the change in volume in response to a change in temperature), heat capacity (the amount of thermal energy needed to change a material’s temperature), and elastic moduli (a material’s resistance to applied stresses). Pu poses many computational challenges. The $\textit{f}$ electrons require special attention. Of all the elements, Pu has the largest number of electrons that must be included in the calculations. Thermal effects require calculating the phonons (the lattice vibrations), which for systems containing lattice imperfections demand large, complex computational cells - but computational resources limit the size and complexity. With careful restructuring of how the calculations are performed, all these challenges have been met to enable calculations that provide insight into how lattice imperfections affect Pu’s response to its environment. Reported here are the computational challenges and the advances developed to meet them, along with the first results showing the strong effect that one prototype lattice imperfection (an interstitial Pu atom in a delta-phase Pu lattice) has on Pu’s response to its environment.

36 MATERIALS SCIENCE↗
DOE OSTI2025

ICE Calculator 2.0: Final Report for Phase 1 of the National Initiative to Update the Interruption Cost Estimate (ICE) Calculator

In 2021, Berkeley Lab and Resource Innovations, Inc. launched the “ICE 2.0 Initiative” – a national study to refresh the underlying data and enhance the functionality of the ICE Calculator. The Initiative involves Berkeley Lab contracting with sponsoring utilities to administer identical, updated and comprehensive interruption cost surveys to statistically representative samples of each utility’s customers. Berkeley Lab and Resource Innovations then pool the survey results across the utilities and use them to update the analytical engines that drive the ICE Calculator. The ICE 2.0 Initiative is being conducted in phases. Each phase involves the administration of interruption cost surveys to the customers of sponsoring utilities, followed by an update to the ICE Calculator based on analysis of the pooled survey results. This report describes the activities and findings from Phase 1 of the ICE 2.0 Initiative. Phase 1 was sponsored by eight utilities: American Electric Power, Commonwealth Edison, Dominion Energy, Duke Energy, DTE Electric, Exelon, National Grid, and Puget Sound Energy. Phase 1 involved 11 customer interruption cost survey activities representing a total of 24 electricity distribution service territories, 23 of them located in the Eastern and Midwestern regions of the U.S. and one located in the Pacific Northwest. ICE 2.0 vs. 1.0 Comparison This memorandum compares customer power interruption costs estimated using the recently updated Interruption Cost Estimate (ICE) Calculator (“ICE 2.0”) to the original ICE Calculator (“ICE 1.0”). ICE 1.0 was developed in 2009 based on 15 independent power interruption cost surveys conducted by 10 electric utilities between 1989 and 2012. ICE 2.0 was developed in 2025 through a national initiative based on a consistent set of power interruption cost surveys and 11 surveying efforts conducted across 24 electric utility service territories between 2022 and 2024.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS2016

On the Calculation of Uncertainty Statistics with Error Bounds for CFD Calculations Containing Random Parameters and Fields

This chapter discusses the ongoing development of combined uncertainty and error bound estimates for computational fluid dynamics (CFD) calculations subject to imposed random parameters and random fields. An objective of this work is the construction of computable error bound formulas for output uncertainty statistics that guide CFD practitioners in systematically determining how accurately CFD realizations should be approximated and how accurately uncertainty statistics should be approximated for output quantities of interest. Formal error bounds formulas for moment statistics that properly account for the presence of numerical errors in CFD calculations and numerical quadrature errors in the calculation of moment statistics have been previously presented in [8]. In this past work, hierarchical node-nested dense and sparse tensor product quadratures are used to calculate moment statistics integrals. In the present work, a framework has been developed that exploits the hierarchical structure of these quadratures in order to simplify the calculation of an estimate of the quadrature error needed in error bound formulas. When signed estimates of realization error are available, this signed error may also be used to estimate output quantity of interest probability densities as a means to assess the impact of realization error on these density estimates. Numerical results are presented for CFD problems with uncertainty to demonstrate the capabilities of this framework.

Uncertainty↗
DOE OSTI2015

Lithium formate ion clusters formation during electrospray ionization: Evidence of magic number clusters by mass spectrometry and ab initio calculations

Small cationic and anionic clusters of lithium formate were generated by electrospray ionization and their fragmentations were studied by tandem mass spectrometry (collision-induced dissociation with N{sub 2}). Singly as well as multiply charged clusters were formed in both positive and negative ion modes with the general formulae, (HCOOLi){sub n}Li{sup +}, (HCOOLi){sub n}Li{sub m}{sup m+}, (HCOOLi){sub n}HCOO{sup −}, and (HCOOLi){sub n}(HCOO){sub m}{sup m−}. Several magic number cluster (MNC) ions were observed in both the positive and negative ion modes although more predominant in the positive ion mode with (HCOOLi){sub 3}Li{sup +} being the most abundant and stable cluster ion. Fragmentations of singly charged positive clusters proceed first by the loss of a dimer unit ((HCOOLi){sub 2}) followed by the loss of monomer units (HCOOLi) although the former remains the dominant dissociation process. In the case of positive cluster ions, all fragmentations lead to the magic cluster (HCOOLi){sub 3}Li{sup +} as the most abundant fragment ion at higher collision energies which then fragments further to dimer and monomer ions at lower abundances. In the negative ion mode, however, singly charged clusters dissociated via sequential loss of monomer units. Multiply charged clusters in both positive and negative ion modes dissociated mainly via Coulomb repulsion. Quantum chemical calculations performed for smaller cluster ions showed that the trimer ion has a closed ring structure similar to the phenalenylium structure with three closed rings connected to the central lithium ion. Further additions of monomer units result in similar symmetric structures for hexamer and nonamer cluster ions. Thermochemical calculations show that trimer cluster ion is relatively more stable than neighboring cluster ions, supporting the experimental observation of a magic number cluster with enhanced stability.

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

Multireference configuration interaction calculations of the first six ionization potentials of the uranium atom

The first 6 ionization potentials (IPs) of the uranium atom have been calculated using multireference configuration interaction (MRCI+Q) with extrapolations to the complete basis set limit using new all-electron correlation consistent basis sets. The latter was carried out with the third-order Douglas-Kroll-Hess Hamiltonian. Correlation down through the 5s5p5d electrons has been taken into account, as well as contributions to the IPs due to the Lamb shift. Spin-orbit coupling contributions calculated at the 4-component Kramers restricted configuration interaction level, as well as the Gaunt term computed at the Dirac-Hartree-Fock level, were added to the best scalar relativistic results. The final ionization potentials are expected to be accurate to at least 5 kcal/mol (0.2 eV) and thus more reliable than the current experimental values of IP{sub 3} through IP{sub 6}.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Self-consistent calculation of the Sommerfeld enhancement

A calculation of the Sommerfeld enhancement is presented and applied to the problem of s-wave non-relativistic dark matter annihilation. The difference from previous computations in the literature is that the effect of the underlying short-range scattering process is consistently included together with the long-range force in the effective QM Schrödinger problem. Our procedure satisfies partial-wave unitarity where previous calculations fail. We provide analytic results for some potentials of phenomenological relevance.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1946

Numerical procedures for the calculation of the stresses in monocoques III : calculation of the bending moments in fuselage frames

This report deals with the calculation of the bending moments in and the distortions of fuselage rings upon which known concentrated and distributed loads are acting. In the procedure suggested, the ring is divided into a number of beams each having a constant radius of curvature. The forces and moments caused in the end sections of the beams by individual unit displacements of the end sections are listed in a table designated as the operations table in conformity with Southwell's nomenclature. The operations table and the external loads are equivalent to a set of linear equations. For their solution the following three procedures are presented: 1) Southwell's method of systematic relaxations. This is a step-by-step approximation procedure guided by the physical interpretation of the changes in the values of the unknown. 2) The growing unit procedure in which the individual beams are combined successively into beams of increasing length until finally the entire ring becomes a single beam. In each step of the procedure a set of not more than three simultaneous linear equations is solved. 3) Solution of the entire set of simultaneous equations by the methods of the matrix calculus. In order to demonstrate the manner in which the calculations may be carried out, the following numerical examples are worked out: 1) Curved beam with both its end sections rigidly fixed. The load is a concentrated force. 2) Egg-shape ring with symmetric concentrated loads. 3) Circular ring with antisymmetric concentrated loads and shear flow (torsion of the fuselage). 4) Same with V-braces incorporated in the ring. 5) Egg-shape ring with antisymmetric concentrated loads and shear flow (torsion of the fuselage). 6) Same with V-braces incorporated in the ring. The results of these calculations are checked, whenever possible, by calculations carried out according to known methods of analysis. The agreement is found to be good. The amount of work necessary for the solution of ring problems by the methods described in the present report is practically independent of the degree of redundancy of the structure. For this reason the methods are recommended for use particularly in problems of rings having one or more internal bracing elements.

LOADS - FUSELAGES↗
DOE OSTI2017

GPU implementation of the linear scaling three dimensional fragment method for large scale electronic structure calculations

LS3DF, namely linear scaling three-dimensional fragment method, is an efficient linear scaling ab initio total energy electronic structure calculation code based on a divide-and-conquer strategy. In this paper, we present our GPU implementation of the LS3DF code. Our test results show that the GPU code can calculate systems with about ten thousand atoms fully self-consistently in the order of 10 min using thousands of computing nodes. This makes the electronic structure calculations of 10,000-atom nanosystems routine work. This speed is 4.5–6 times faster than the CPU calculations using the same number of nodes on the Titan machine in the Oak Ridge leadership computing facility (OLCF). Such speedup is achieved by (a) carefully re-designing of the computationally heavy kernels; (b) redesign of the communication pattern for heterogeneous supercomputers.

Computer Science↗
DOE OSTI2021

Parton distributions and lattice-QCD calculations: Toward 3D structure

The strong force which binds hadrons is described by the theory of quantum chromodynamics (QCD). Determining the character and manifestations of QCD is one of the most important and challenging outstanding issues necessary for a comprehensive understanding of the structure of hadrons. Within the context of the QCD parton picture, the parton distribution functions (PDFs) have been remarkably successful in describing a wide variety of processes. However, these PDFs have generally been confined to the description of collinear partons within the hadron. New experiments and facilities provide the opportunity to additionally explore the transverse structure of hadrons which is described by generalized parton distributions (GPDs) and transverse-momentum-dependent parton distribution functions (TMD PDFs). In our previous report Lin et al. (2018), we compared and contrasted the two main approaches used to determine the collinear PDFs: the first based on perturbative QCD factorization theorems, and the second based on lattice-QCD calculations. In the present report, we provide an update of recent progress on the collinear PDFs, and also expand the scope to encompass the generalized PDFs (GPDs and TMD PDFs). We review the current state of the various calculations, and consider what new data might be available in the near future. We also examine how a shared effort can foster dialog between the PDF and lattice-QCD communities, and yield improvements for these generalized PDFs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Radiation resistance of oxide dispersion strengthened alloys: Perspectives from in situ observations and rate theory calculations

Here, in situ ion irradiation and rate theory calculations were employed to directly compare the radiation resistance of an oxide dispersion strengthened alloy with that of a conventional ferritic/martensitic alloy. Compared to the rapid buildup of dislocation loops, loop growth, and formation of network dislocations in the conventional ferritic/martensitic alloy, the superior radiation resistance of the oxide dispersion strengthened alloy is manifested by its stable dislocation structure under the same irradiation conditions. Thus, the results are consistent with rate theory calculations, which show that high-density nanoparticles can significantly reduce freely migrating defects and suppress the buildup of clustered defects.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Calculation of Electrochemical Reorganization Energies for Redox Molecules at Self-Assembled Monolayer Modified Electrodes

Electrochemical electron transfer reactions play an important role in energy conversion processes with many technological applications. Electrodes modified by self-assembled monolayers (SAMs) are useful because the double layer effects are reduced. An important quantity for calculating the electron transfer rate constant is the reorganization energy, which is associated with changes in solute geometry and solvent configuration. In this Letter, an approach for calculating the electrochemical solvent reorganization energy for a redox molecule attached to or near a SAM modified electrode is presented. This integral equations formalism polarizable continuum model (IEF-PCM) approach accounts for the detailed electronic structure of the molecule, as well as the contributions from the electrode, SAM, and electronic and inertial solvent responses. The calculated total reorganization energies are in good agreement with experimental data for a series of metal complex in aqueous solution. This approach will be useful for calculating electron transfer rate constants for molecular electrocatalysts. This work was supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences.

Ghosh, Soumya↗
DOE OSTI2015

New XDM-corrected potential energy surfaces for Ar–NO(X{sup 2}Π): A comparison with CCSD(T) calculations and experiments

We report new potential energy surfaces for the ground state Ar–NO(X{sup 2}Π) van der Waals system calculated using the unrestricted Hartree-Fock (UHF) method with the addition of the Becke-Roussel correlation functional and exchange-hole dipole moment dispersion correction (XDM). We compare UHFBR-XDM surfaces and those previously reported by Alexander from coupled cluster CCSD(T) calculations [J. Chem. Phys. 111, 7426 (1999)]. The bound states of Ar–NO have been investigated with these new UHFBR-XDM surfaces, including relative energy-level spacing, adiabatic bender states and wave functions, and spectroscopic data. These results have been found to be in good agreement with calculations based on the CCSD(T) PESs. These new PESs are used to investigate the inelastic scattering of NO(X) by Ar. Full close-coupling integral cross sections at collision energies of 442 cm{sup −1}, 1774 cm{sup −1} and differential cross sections at collision energy of 530 cm{sup −1} were determined for transitions out of the lowest NO(X) rotational level (j = ω = 1/2,f). These cross sections are in good agreement with those calculated with CCSD(T) and accordingly in good agreement with the most recent initial and final state resolved experimental data. The UHFBR-XDM scheme yields high-quality potential surfaces with computational cost comparable to the Hartree-Fock method and our results may serve as a benchmark for application of this scheme to collisions between larger molecules.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Native defects in Tl{sub 6}SI{sub 4}: Density functional calculations

Tl{sub 6}SI{sub 4} is a promising room-temperature semiconductor radiation detection material. Here, we report density functional calculations of native defects and dielectric properties of Tl{sub 6}SI{sub 4}. Formation energies and defect levels of native point defects and defect complexes are calculated. Donor-acceptor defect complexes are shown to be abundant in Tl{sub 6}SI{sub 4}. High resistivity can be obtained by Fermi level pinning by native donor and acceptor defects. Deep donors that are detrimental to electron transport are identified and methods to mitigate such problem are discussed. Furthermore, we show that mixed ionic-covalent character of Tl{sub 6}SI{sub 4} gives rise to enhanced Born effective charges and large static dielectric constant, which provides effective screening of charged defects and impurities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗