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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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Application of regression, variance, and density based global sensitivity methods to integrated VERA-CS and BISON simulations [Application of regression, variance, and density based global sensitivity methods to integrated VERA-CS and BISON simulations]
Uncertainty quantification (UQ) and sensitivity analyses (SA) are performed for coupled simulations between VERA-CS, a coupled pin resolved neutron transport and subchannel thermal hydraulics code, and the fuel performance code BISON. The interface between VERA-CS and BISON is performed in a multiphysics environment known as the LOCA Toolkit for U.S. light water reactors (LOTUS) currently under development at Idaho National Laboratory (INL). A focus is placed on using a variety of SA measures, including two regression based (Pearson and Spearman), one variance based (Sobol indices), and three moment independent measures (Delta moment independent measures with L 1 , L 2 , and L ∞ norms). The problem under inspection is a single assembly depletion case for three fuel cycles. The figures of merit are the minimum departure from nucleate boiling ratio (MDNBR), maximum fuel centerline temperature (MFCT), and gap conductance at peak power (GCPP). SA results show MDNBR to be linear with consistent rankings throughout the fuel cycles. MFCT is linear, but with a change in rankings at the switch from open gap to closed gap models. GCPP is nonlinear at intermediate states that coincide with the onset of contact between fuel and cladding. Furthermore, these nonlinear states allow for the showcasing of higher order SA measures over first order methods.
Re-visiting the “consequences of grafting density on the linear viscoelastic behavior of graft polymers”
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Accurate Calculation of CBED Patterns for 4D STEM Using Electron Densities Calculated by Density Functional Theory.
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Polymer Molecular Weight Distributions: A Tutorial on Transformations between Number Density, Mass Density, and Linear/Logarithmic Axes
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Density Matrix Embedding Using Multiconfiguration Pair-Density Functional Theory
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Substituted ALPO-5 Zeolites as Promising O 2 Sorption Pump Materials: A Density Functional Theory Study
Many chemical processes depend on having an environment that is low in oxygen partial pressure (P O2 < 100 Pa); sorption pumps are a promising route to establishing that environment by either oxygen pumping or oxygen separation from an inert gas. Near ambient sorption-based processes rely on either pressure or thermal swings, requiring no moving parts, no electricity, and neither very high nor very low temperatures. In this work, we use ab initio calculations to explore zeolites as a class of materials for sorption based oxygen pumping/separation. Our calculations indicate that while the neat ALPO-5 zeolite does not adsorb O 2 , O 2 does adsorb on zeolites selectively substituted with transition metals and metalloids and hence, can enable separation and pumping. ALPO-5 substituted with Si, Ge, Sn, Pd, Pt, Ti, V, Cr, Mn, Zr, Mo, Hf, W, Ce, and Pr provides adsorption energies ranging from -0.19 to -3.92 eV, (-) indicates exothermic process. Additionally, we provide a comprehensive understanding of what controls the adsorption energy: 1) the substi-tutions must be able to adopt an oxidation state that is more positive than the cation it replaces, and 2) the size of the pore into which the O 2 adsorbs to the wall. Additionally, we conduct a ther-modynamic analysis of a thermal swing cycle to approximate the optimal O 2 binding energy for 2 low energy O 2 pumping/separation. We find that the minimum energy cost likely occurs when the adsorption energy is in the range of 0.75 – 1.00 eV (72 – 97 kJ·mol -1 ), which corresponds to Ge, V, Pt, or Ce substituted ALPO-5.
Polynitrogen High Energy Density Materials Synthesized by Nonequilibrium Plasma
Metal pentazolate compounds that contain 5-nitrogen singly charged anion rings are an interesting class of materials from a thermodynamics perspective. These compounds are believed to be equilibrium phases only at extremely high pressures, and thus, they constitute exotic states of matter at ambient pressure and temperature. Moreover, the energy released by these pentazolate compounds upon relaxation to the equilibrium state at ambient conditions is in the range 1 to 10 MJ per kg, rivaling that of combustion reactions. The synthesis of pentazolates is not an easy task, and there are only two known methods, each of which has significant challenges. Here, the development of new scalable synthesis routes could enable the production of these exotic materials in sufficient quantity to explore their properties more widely beyond the context of explosives and propellants. In this Perspective, it is argued that nonequilibrium plasma is a promising reaction medium for the synthesis of metal pentazolate compounds, for example from the corresponding metal azide and N 2 gas activated by the discharge at low background temperature.
A membrane-free interfacial battery with high energy density
A new concept of the membrane-free interfacial battery was designed and presented.
Effect of Hartree–Fock pseudopotentials on local density functional theory calculations
Optimal choice of the element-specific pseudopotential improves the band gap.
Optimizing electron density of nickel sulfide electrocatalysts through sulfur vacancy engineering for alkaline hydrogen evolution
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Microscopically based energy density functionals for nuclei using the density matrix expansion
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Measurement of the transverse energy density in Measurement of the transverse energy density in Au + Au collisions at $\sqrt{𝑠_{𝑁𝑁}}$ = 200 GeV with the sPHENIX detector
Here, this paper reports measurements of the transverse energy per unit pseudorapidity (𝑑𝐸 𝑇 /𝑑𝜂) produced in Au + Au collisions at $\sqrt{𝑠_{𝑁𝑁}}$ = 200 GeV, performed with the sPHENIX detector at the Relativistic Heavy Ion Collider (RHIC). The results cover the pseudorapidity range |𝜂| < 1.1 and constitute the first such measurement performed using a hadronic calorimeter at RHIC. Measurements of 𝑑𝐸 𝑇 /𝑑𝜂 are presented for a range of centrality intervals and the average 𝑑𝐸 𝑇 /𝑑𝜂 as a function of the number of participating nucleons, 𝑁 part , is compared to a variety of Monte Carlo heavy-ion event generators. The results are in agreement with previous measurements at RHIC, and feature an improved granularity in 𝜂 and improved precision in low-𝑁 part events.