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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Development of a multiphase equation of state for gallium with experiments and ab initio free-energy calculations

Here, we present a five-phase equation of state (EOS) for elemental gallium (Ga) that is developed using both experimental data and new theoretical predictions. Four experimentally observed solid phases (Ga-I, Ga-II, Ga-III, and Ga-IV) and one liquid phase are included. To improve our understanding of the thermal behavior of Ga and its phase boundaries under compression, we have performed ab initio density functional theory (DFT) free-energy calculations for the Ga-III and liquid phases, which enables us to determine the melt temperature to be 2214 ± 100 K at 110 GPa, extending significantly beyond the existing experimental melt data, which are limited to 25 GPa. In order to best describe the electron-thermal contribution, which dominates the liquid free energy at high temperatures, we have carried out averaged-atom-in-jellium DFT calculations to cover the entire temperature and density range of the EOS. The resulting multiphase Ga EOS is able to accurately reproduce a diverse variety of data, including known phase boundaries, the principal Hugoniot, low-pressure liquid isobars, and diamond-anvil-cell isotherm measurements at high pressures. It agrees more closely with key experimentally measured properties than other Ga EOS models targeted for high-pressure applications.

Wu, Christine J. [Lawrence Livermore National Labo↗
DOE OSTI2020

Efficient smoothed particle radiation hydrodynamics I: Thermal radiative transfer

This work presents efficient solution techniques for radiative transfer in the smoothed particle hydrodynamics discretization. Two choices that impact efficiency are how the material and radiation energy are coupled, which determines the number of iterations needed to converge the emission source, and how the radiation diffusion equation is solved, which must be done in each iteration. The coupled material and radiation energy equations are solved using an inexact Newton iteration scheme based on nonlinear elimination, which reduces the number of Newton iterations needed to converge within each time step. During each Newton iteration, the radiation diffusion equation is solved using Krylov iterative methods with a multigrid preconditioner, which abstracts and optimizes much of the communication when running in parallel. The code is verified for an infinite medium problem, a one-dimensional Marshak wave, and a two and three-dimensional manufactured problem, and exhibits first-order convergence in time and second-order convergence in space. For these problems, the number of iterations needed to converge the inexact Newton scheme and the diffusion equation is independent of the number of spatial points and the number of processors.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

A reduced-order model for nonlinear radiative transfer problems based on moment equations and POD-Petrov-Galerkin projection of the normalized Boltzmann transport equation

A data-driven projection-based reduced-order model (ROM) for nonlinear thermal radiative transfer (TRT) problems is presented. The TRT ROM is formulated by (i) a hierarchy of low-order quasidiffusion (aka variable Eddington factor) equations for moments of the radiation intensity and (ii) the normalized Boltzmann transport equation (BTE). The multilevel system of moment equations is derived by projection of the BTE onto a sequence of subspaces which represent elements of the phase space of the problem. Exact closure for the moment equations is provided by the Eddington tensor. A Petrov-Galerkin (PG) projection of the normalized BTE is formulated using a proper orthogonal decomposition (POD) basis representing the normalized radiation intensity over the whole phase space and time. The Eddington tensor linearly depends on the solution of the normalized BTE. By linear superposition of the POD basis functions, a low-rank expansion of the Eddington tensor is constructed with coefficients defined by the PG projected normalized BTE. The material energy balance (MEB) equation is coupled with the effective gray low-order equations which exist on the same dimensional scale as the MEB equation. The resulting TRT ROM is structure and asymptotic preserving. A detailed analysis of the ROM is performed on the classical Fleck-Cummings (F-C) TRT multigroup test problem in 2D geometry. Numerical results are presented to demonstrate the ROM's effectiveness in the simulation of radiation wave phenomena. Importantly, the ROM is shown to produce solutions with sufficiently high accuracy while using low-rank approximation of the normalized BTE solution. Essential physical characteristics of supersonic radiation wave are preserved in the ROM solutions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

A Process Model for ITCZ Narrowing under Warming Highlights Clear-Sky Water Vapor Feedbacks and Gross Moist Stability Changes in AMIP Models

Tropical areas with mean upward motion—and as such the zonal-mean intertropical convergence zone (ITCZ)—are projected to contract under global warming. To understand this process, a simple model based on dry static energy and moisture equations is introduced for zonally symmetric overturning driven by sea surface temperature (SST). Processes governing ascent area fraction and zonal mean precipitation are examined for insight into Atmospheric Model Intercomparison Project (AMIP) simulations. Bulk parameters governing radiative feedbacks and moist static energy transport in the simple model are estimated from the AMIP ensemble. Uniform warming in the simple model produces ascent area contraction and precipitation intensification—similar to observations and climate models. Contributing effects include stronger water vapor radiative feedbacks, weaker cloud-radiative feedbacks, stronger convection-circulation feedbacks, and greater poleward moisture export. The simple model identifies parameters consequential for the inter-AMIP-model spread; an ensemble generated by perturbing parameters governing shortwave water vapor feedbacks and gross moist stability changes under warming tracks inter-AMIP-model variations with a correlation coefficient ~0.46. Here, the simple model also predicts the multimodel mean changes in tropical ascent area and precipitation with reasonable accuracy. Furthermore, the simple model reproduces relationships among ascent area precipitation, ascent strength, and ascent area fraction observed in AMIP models. A substantial portion of the inter-AMIP-model spread is traced to the spread in how moist static energy and vertical velocity profiles change under warming, which in turn impact the gross moist stability in deep convective regions—highlighting the need for observational constraints on these quantities.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Robust Tensor Hypercontraction of the Particle–Particle Ladder Term in Equation-of-Motion Coupled Cluster Theory

One method of representing a high-rank tensor as a (hyper-)product of lower-rank tensors is the tensor hypercontraction (THC) method of Hohenstein et al. This strategy has been found to be useful for reducing the polynomial scaling of coupled-cluster methods by representation of a four-dimensional tensor of electron-repulsion integrals in terms of five two-dimensional matrices. Pierce et al. have already shown that the application of a robust form of THC to the particle–particle ladder (PPL) term reduces the cost of this term in couple-cluster singles and doubles (CCSD) from O(N 6 ) to O(N 5 ) with negligible errors in energy with respect to the density-fitted variant. In this work, we have implemented the least-squares variant of THC (LS-THC) which does not require a nonlinear tensor factorization, including the robust form (R-LS-THC), for the calculation of the excitation and electron attachment energies using equation-of-motion coupled cluster methods EOMEE-CCSD and EOMEA-CCSD, respectively. We have benchmarked the effect of the R-LS-THC-PPL approximation on excitation energies using the comprehensive QUEST database and the accuracy of electron attachment energies using the NAB22 database. Here, we find that errors on the order of 1 meV are achievable with a reduction in total calculation time of approximately 5x.

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

Two-component atomic Fermi superfluid with spin-orbital coupling in thin-spherical-shell geometry

We present a theory of two-component atomic Fermi superfluid with tunable pairing interaction in a thin spherical shell subject to spin-orbit coupling (SOC). By incorporating SOC into the Fermi superfluid in the BCS-Bose Einstein condensation (BEC) crossover, we obtain the energy spectrum and equations of state. While the order parameter and chemical potential are suppressed by SOC on the BCS side, the former remains positive but the latter may be pushed to negative values by SOC.Meanwhile, the compressibility exhibits kinks as the pairing interaction or SOC varies, indicating singular behavior of higher derivatives of the free energy despite the presence of the superfluid order parameter. The minimum of the energy dispersion indicates a decoupling of the energy gap from the order parameter, and the compressibility kinks occur when the energy gap approaches 0. We found the particle-hole mixing in the Fermi superfluid essential for the compressibility kinks since a Fermi gas with the same SOC but no pairing interaction only exhibits complicated dispersions but no singular behavior. Therefore, our results show that a combination of superfluid, SOC, and geometry can lead to interesting phenomena. Here, we also discuss possible experimental realizations and implications.

Fermi gases↗
DOE OSTI2022

Energy conserving and well-balanced discontinuous Galerkin methods for the Euler–Poisson equations in spherical symmetry

ABSTRACT This paper presents high-order Runge–Kutta (RK) discontinuous Galerkin methods for the Euler–Poisson equations in spherical symmetry. The scheme can preserve a general polytropic equilibrium state and achieve total energy conservation up to machine precision with carefully designed spatial and temporal discretizations. To achieve the well-balanced property, the numerical solutions are decomposed into equilibrium and fluctuation components that are treated differently in the source term approximation. One non-trivial challenge encountered in the procedure is the complexity of the equilibrium state, which is governed by the Lane–Emden equation. For total energy conservation, we present second- and third-order RK time discretization, where different source term approximations are introduced in each stage of the RK method to ensure the conservation of total energy. A carefully designed slope limiter for spherical symmetry is also introduced to eliminate oscillations near discontinuities while maintaining the well-balanced and total-energy-conserving properties. Extensive numerical examples – including a toy model of stellar core collapse with a phenomenological equation of state that results in core bounce and shock formation – are provided to demonstrate the desired properties of the proposed methods, including the well-balanced property, high-order accuracy, shock-capturing capability, and total energy conservation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Polarization observables in double neutral pion photoproduction

Abstract Measurements of target asymmetries and double-polarization observables for the reaction "Equation missing"<#comment/>are reported. The data were taken with the CBELSA/TAPS experiment at the ELSA facility (Bonn University) using the Bonn frozen-spin butanol ($$\hbox {C}_4\hbox {H}_9$$ C 4 H 9 OH) target, which provided transversely polarized protons. Linearly polarized photons were produced via bremsstrahlung off a diamond crystal. The data cover the photon energy range from "Equation missing"<#comment/>to "Equation missing"<#comment/>and nearly the complete angular range. The results have been included in the BnGa partial wave analysis. Experimental results and the fit agree very well. Observed systematic differences in the branching ratios for decays of "Equation missing"<#comment/>and$${\varDelta ^*}$$ Δ ∗ resonances are attributed to the internal structure of these excited nucleon states. Resonances which can be assigned to SU(6)$$\times $$ × O(3) two-oscillator configurations show larger branching ratios to intermediate states with non-zero intrinsic orbital angular momenta than resonances assigned to one-oscillator configurations.

Physics↗
DOE OSTI2023

The Uniform Methods Project: Smart Thermostat Evaluation Protocol

A smart thermostat is an internet-connected device that controls home heating, ventilation, and air-conditioning (HVAC) equipment and can automatically adjust temperature set points to optimize performance and achieve energy savings. Smart thermostat features often include two way communication, occupancy detection (such as geofencing and occupancy sensors), schedule learning, and seasonal optimization algorithms. Smart thermostats can control most conventional HVAC systems, including central air conditioners, heat pumps, and forced air furnaces. Several types of residential utility programs offer smart thermostats as replacements measures. Working with smart thermostat vendors, utilities can offer separate optimization programs to produce energy savings beyond those achieved by installing a smart thermostat. From an evaluation perspective, smart thermostat programs have several noteworthy features. First, the energy savings from a smart thermostat may change over the life of the device. As a smart thermostat is connected to the internet, original equipment manufacturers can update the thermostat software to improve the thermostat's energy efficiency. Likewise, users can adjust the thermostat settings and schedules over time in response to changes in weather, thermal comfort, energy prices, or preferences for energy efficiency. Additionally, many thermostat manufacturers offer seasonal optimization programs that recommend changes or make minor, automated adjustments to the thermostat settings to improve energy efficiency. These opt-in programs are now standard offerings for many smart thermostat manufacturers and provided at no additional cost to users. The potential for software updates and continuous optimization and the evolving nature of user interactions mean future energy savings may differ from first-year savings and the energy savings of smart thermostats may need to be evaluated more than once. Second, smart thermostats often have small unit energy savings relative to a home's total energy consumption, especially in comparison to whole- home retrofit programs. This can make it difficult to detect the smart thermostat savings in billing or advanced metering infrastructure (AMI) meter consumption data. For example, as cooling loads in many regions average about 20% of annual electricity consumption, smart thermostat savings of 10% of cooling energy use would equate to a 2% reduction in home electricity consumption. Evaluators should use regression analysis of whole-home billing consumption or advanced metering infrastructure (AMI) meter consumption data to evaluate smart thermostat savings because, as explained at greater length below , these data are usually available to evaluators and regression can control for the impacts of weather and other potentially confounding factors on a home's energy consumption. Finally, as with other energy efficiency programs, participation in smart thermostat programs is self-selective. As discussed at greater length below , smart thermostat participants tend to be, among other things, younger, higher-income, and more likely to adopt electric vehicles (EVs) and internet connected devices than nonparticipants. These differences are often unobservable to the evaluator and correlated with a home's energy consumption, creating the potential for bias in estimating savings. Due to the small unit savings of thermostats, errors and biases from self-selection that may not be very consequential when evaluating a whole- home retrofits (e.g., ±2% of home electricity consumption) can have a major impact when evaluating the savings and cost-effectiveness of smart thermostat programs. A percentage point change in the estimated savings could affect the cost-effectiveness of a program. This means it is important for evaluators to assess and to minimize the potential for error from selection bias in estimating smart thermostat program savings. The Uniform Methods Project provides model protocols for determining energy savings and demand reductions that result from specific energy efficiency measures implemented through state and utility programs. In most cases, the measure protocols are based on a particular option identified by the International Performance Verification and Measurement Protocol ; however, this work provides a more detailed approach to implementing that option. Each chapter is written by technical experts in collaboration with their peers, reviewed by industry experts, and subject to public review and comment. The UMP protocols can be used by utilities, program administrators, public utility commissions, evaluators, and other stakeholders for both program planning and evaluation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Geothermal Uncertainty Representation in reV: the Renewable Energy Potential Model

We present a preliminary methodology for including geothermal resource uncertainty into the Renewable Energy Potential model, which estimates potential capacity and costs on a gridded surface at the national scale. The uncertainty outputs characterize the 10th, 50th and 90th percentile for geothermal resources using two energy capacity estimation equations. We then present a method and results that demonstrate how other geologic data layers, which may be indicative of permeability, can be used to inform the mean and standard deviation of the geothermal capacity. We demonstrate how the mean and standard deviation can be defined or partially informed by using collocated regression estimates and estimate errors, respectively . These regression results are from 36 observed geothermal power plants in the Great Basin region and are also used to benchmark the P10-P90 calculations.

exclusions↗
DOE OSTI2021

A physics-based model for frost buildup under turbulent flow using direct numerical simulations

We present a new model for frost buildup under turbulent (and laminar) flow using direct numerical simulations. The physical model consists of two layers, the air and the frost. The air layer is fully resolved and consists of solving for the velocity, temperature, and vapor mass fraction fields. The frost layer thickness is resolved using conservation of mass and energy. Both phases are dynamically coupled using the immersed boundary method. Three-dimensional simulations are conducted in an open-channel configuration. A number of challenges need to be overcome to make these simulations feasible. First, to enforce far-field conditions of zero gradient and prescribed mean temperature and humidity, a source term is added to the energy and transport equations in the flow solver. Second, the mean frost thickness is subtracted after each time step to ensure a constant mean flow thickness and level of turbulence in the numerical domain. Third, a slow-time acceleration approach, which accelerates the frost buildup by a predetermined factor, is employed to bridge the gap between the fast turbulent and slow frost buildup time scales. Finally, a frost densification scheme is used to overcome the difficulties of vertically varying frost properties. The model is validated by comparing the frost thickness and frost thickness buildup rate over a period of one hour from a cooled flat plate experiment. As a result, both quantities compare favorably with experiments.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Current challenges in hydrate‐based desalination: Kinetic and thermodynamic perspective

Abstract Water scarcity is becoming a severe problem worldwide due to inadequate freshwater resources and swift population growth. Seawater desalination is one of the vital approaches to meet the demand for freshwater. However, energy and associated costs with conventional seawater desalination techniques are incentivizing non‐conventional water desalination processes. Water desalination using gas hydrates formation is one of the emerging non‐conventional processes. In this perspective article, recent advances in hydrate‐based seawater desalination (HBSD) have been critically analyzed to outline a future path towards a clean and efficient hydrate‐based desalination process. It provides a detailed comparison of various processes developed over decades, and measured desalination efficiencies with their process details. Moreover, the current challenges, limitations, and future perspectives of hydrate‐based desalination are also discussed. The study also recapitulates the thermodynamics and kinetics aspects of the hydrate‐based desalination process. In addition, various factors controlling the desalination efficiencies, such as control of the separation of hydrate crystals, salt deposition on hydrate particles, and hydrate morphology, were thoroughly investigated with their proposed process designs. The kinetics of hydrate formation is also assessed, with the possibility of a zero‐induction regime and its consequent impact on hydrate morphology. The current capabilities of the thermodynamics models (Gibbs energy minimization + electrolyte equation of state) were discussed using various commercially available software. Additionally, the role of hydrate promotors is also discussed, which can reduce the higher cost associated with the hydrate‐based desalination process.

Khan, Muhammad Naveed↗
DOE OSTI2024

Bubble Point Measurements of cis-1,1,1,4,4,4-Hexafluorobutene [R-1336mzz(Z)] + trans-1,2-Dichloroethene [R-1130(E)] mixtures

Saturation pressures of pure R-1336mzz(Z) and R-1130(E) and bubble point pressures of three R-1336mzz(Z)/1130(E) blends were measured from 265 K to 360 K. For each pure refrigerant or refrigerant blend, a total of twenty unique saturation pressures or bubble points were measured. In total 100 unique state points were obtained. Presently, no Helmholtz-energy-explicit type equation of state (EoS) is available for R-1130(E). While an extended corresponding states EoS for R-1130(E) is available to estimate the properties of the R-1336mzz(Z)/1130(E) blend, this model does not resolve the azeotropic behavior of the mixture. Therefore, the perturbed-chain statistical-associating fluid theory (PC-SAFT) EoS is used to model the vapor–liquid equilibria of the R-1336mzz(Z)/1130(E) blend. PC-SAFT model parameters are reported, and the overall performance of the model is characterized by deviations from the experimental data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

ElasTool v3.0: Efficient computational and visualization toolkit for elastic and mechanical properties of materials

Efficient computation and visualization of elastic and mechanical properties are crucial in the selection of materials and the design of new materials. Here, the ElasTool v3.0 toolkit marks a significant advancement in the computational analysis and visualization of elastic and mechanical properties of materials, essential in material selection and design. This enhanced version extends beyond standard calculations like elastic tensor, Young's modulus, bulk modulus, and Poisson's ratio. It introduces capabilities for computing minimum thermal conductivity, linear compressibility, rendering the Christoffel equation, and elastic energy density. Notably, it integrates advanced visualization tools, including compatibility with Plotly and Elate web platforms for interactive web-based property exploration. A key feature of ElasTool v3.0 is the implementation of second-order elastic constants (SOECs) for tubular 2D-based nanostructures and nanotubes. Leveraging high-efficiency strain-matrix sets (OHESS), the toolkit now facilitates efficient computation of elastic constants and mechanical properties at both zero and finite temperatures for 1D, 2D, and 3D dimensions. ElasTool is openly accessible on GitHub: https://github.com/gmp007/elastool.

1D, 2D, 3D, and tubular 2D nanostructure and nanot↗
DOE OSTI2023

On the connection between perturbation theory and new semiclassical expansion in quantum mechanics

Here, it is shown that for the one-dimensional anharmonic oscillator with potential V(x) = ax 2 + bgx 3 + ... = $\frac{1}{g^2}$ $\hat{V}$ (gx), as well as for the radial oscillator V(r) = $\frac{1}{g^2}$ $\hat{V}$ (gr) and for the perturbed Coulomb problem V(r) = $\frac{a}{r}$ + βgr + ... = g $\tilde{V}$ (gr), the Perturbation Theory in powers of the coupling constant g (weak coupling regime) and the semiclassical expansion in powers of $\hbar$ 1/2 for the energies coincide. This is related to the fact that the dynamics developed in two spaces: x (r)-space and gx (gr)-space, lead to the same energy spectra. The equations which govern dynamics in these two spaces, the Riccati-Bloch equation and the Generalized Bloch equation, respectively, are presented. It is shown that the perturbation theory for the logarithmic derivative of the wavefunction in - space leads to (true) semiclassical expansion in powers of $\hbar$ 1/2 ; for the one-dimensional case this corresponds to the flucton calculus for the density matrix in the path integral formalism in Euclidean (imaginary) time proposed by one of the authors. Matching the perturbation theory in powers of g and the semiclassical expansion in powers of $\hbar$ 1/2 for the wavefunction leads to a highly accurate local approximation in the entire coordinate space, its expectation value for the Hamiltonian provides a prescription for the summation of the perturbative (trans)-series.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

On the accuracy of the chemically significant eigenvalue method

We study the accuracy and convergence properties of the chemically significant eigenvalues method as proposed by Georgievskii et al. [J. Phys. Chem. A 117, 12146-12154 (2013)] and its close relative, dominant subspace truncation, for reduction of the energy-grained master equation. We formally derive the connection between both reduction techniques and provide hard error bounds for the accuracy of the latter which confirm the empirically excellent accuracy and convergence properties but also unveil practically relevant cases in which both methods are bound to fall short. We propose the use of balanced truncation as an effective alternative in these cases.

Chemistry↗
DOE OSTI2024

A magnetic analog of pressure–strain interaction

We study the evolution equation for magnetic energy density for a non-relativistic magnetized plasma in the (Lagrangian) reference frame comoving with the electron bulk velocity. Analyzing the terms that arise due to the ideal electric field, namely, perpendicular electron compression and magnetic field line bending, we recast them to reveal a quantity with a functional form analogous to the often-studied pressure–strain interaction term that describes one piece of internal energy density evolution of the species in a plasma, except with the species pressure tensor replaced by the magnetic stress tensor. We dub it the “magnetic stress–strain interaction.” We discuss decompositions of the magnetic stress–strain interaction analogous to those used for pressure–strain interaction. These analogies facilitate the interpretation of the evolution of the various forms of energy in magnetized plasmas and should be useful for a wide array of applications, including magnetic reconnection, turbulence, collisionless shocks, and wave–particle interactions. We display and analyze all the terms that can change magnetic energy density in the Lagrangian reference frame of the electrons using a particle-in-cell simulation of magnetic reconnection.

Barbhuiya, M. Hasan (ORCID:0000000163301650)↗