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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 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Computational framework for modeling membrane processes without process and solution property simplifications

Accurately modeling membrane processes is critical to evaluating novel process configurations, designing scalable membrane systems, informing process cost estimates, and directing future research. Most membrane process models trade accuracy for computational efficiency by employing simplified approximations of the process (i.e. no salt flux, no pressure drop) and solution properties (i.e. ideal solution, and constant density, viscosity, and diffusivity). Our report introduces a detailed one-dimensional finite difference model for evaluating membrane processes that avoids these common simplifications. We apply this model to quantify the error introduced by these simplifications for case studies of reverse osmosis, osmotically assisted reverse osmosis, forward osmosis, and pressure retarded osmosis. While the magnitude of error introduced by these simplifications is reliant on the case study parameters and specifications, we find that existing model formulations can underestimate or overestimate average water flux by nearly 50% for some membrane processes operating under standard conditions. Lastly we investigate the error introduced by simplified inlet-outlet models that do not solve the governing system of differential equations, and we assess the accuracy of novel inlet-outlet formulations that use a log and geometric mean, instead of the typical arithmetic mean, to represent non-linear water flux profiles.

42 ENGINEERING↗
DOE OSTI2026

Second-order wave excitation forces in WEC-Sim/MOST: Implementation, experimental validation, and code-to-code comparison

Accurate prediction of second-order hydrodynamic loads is essential for floating bodies, including floating offshore wind turbines, wave energy converters, and hybrid wind–wave platforms. These nonlinear effects, arising from both sum- and difference-frequency forcing, are critical for capturing key response characteristics but remain challenging to model efficiently. In this work, we extend the open-source Wave Energy Converter Simulator / MATLAB for Offshore Simulation Tool by implementing second-order wave excitation forces, supporting both the full Quadratic Transfer Function formulation and the Newman approximation. The full Quadratic Transfer Function method is used for all code-to-code comparisons and experimental validation, while the Newman approximation is provided as a computationally lighter alternative. To benchmark the new capability, we perform a code-to-code comparison with OpenFAST and OrcaFlex. We then validate the enhanced model using wave-tank measurements of a 1:96 scale DeepCwind semi-submersible, showing that second-order effects are required to reproduce platform motions. The implementation employs a computationally efficient pre-computation strategy for second-order wave excitation forces, reducing simulation cost while maintaining engineering accuracy. Overall, this work advances the tool as an open-source and versatile tool for modelling floating offshore renewable-energy systems requiring second-order hydrodynamic fidelity.

17 WIND ENERGY↗
DOE OSTI2022

A Dataset of 3D Structural and Simulated Transport Properties of Complex Porous Media

Physical processes that occur within porous materials have wide-ranging applications including - but not limited to - carbon sequestration, battery technology, membranes, oil and gas, geothermal energy, nuclear waste disposal, water resource management. The equations that describe these physical processes have been studied extensively; however, approximating them numerically requires immense computational resources due to the complex behavior that arises from the geometrically-intricate solid boundary conditions in porous materials. Here, we introduce a new dataset of unprecedented scale and breadth, DRP-372: a catalog of 3D geometries, simulation results, and structural properties of samples hosted on the Digital Rocks Portal. The dataset includes 1736 flow and electrical simulation results on 217 samples, which required more than 500 core years of computation. This data can be used for many purposes, such as constructing empirical models, validating new simulation codes, and developing machine learning algorithms that closely match the extensive purely-physical simulation. This article offers a detailed description of the contents of the dataset including the data collection, simulation schemes, and data validation.

3D images↗
DOE OSTI2019

Charge fluctuations from molecular simulations in the constant-potential ensemble

We revisit the statistical mechanics of charge fluctuations in capacitors. In constant-potential classical molecular simulations, the atomic charges of electrode atoms are treated as additional degrees of freedom which evolve in time so as to satisfy the constraint of fixed electrostatic potential for each configuration of the electrolyte. The present work clarifies the role of the overall electroneutrality constraint, as well as the link between the averages computed within the Born–Oppenheimer approximation and that of the full constant-potential ensemble. This allows us in particular to derive a complete fluctuation–dissipation relation for the differential capacitance, that includes a contribution from the charge fluctuations (around the charges satisfying the constant-potential and electroneutrality constraints) also present in the absence of an electrolyte. We provide a simple expression for this contribution from the elements of the inverse of the matrix defining the quadratic form of the fluctuating charges in the energy. We then illustrate numerically the validity of our results, and recover the expected continuum result for an empty capacitor with structureless electrodes at large inter-electrode distances. By considering a variety of liquids between graphite electrodes, we confirm that this contribution to the total differential capacitance is small compared to that induced by the thermal fluctuations of the electrolyte.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Generalized single excitation configuration interaction: an investigation into the impact of the inclusion of non-orthogonality on the calculation of core-excited states

In this paper, we investigate different non-orthogonal generalizations of the configuration interaction with single substitutions (CIS) method for the calculation of core-excited states. Fully non-orthogonal CIS (NOCIS) has been described previously for species with singlet and doublet ground states, and this paper reports the extension to molecules in their triplet ground state. In addition to NOCIS, we present a novel method, one-center NOCIS (1C-NOCIS), for open-shell molecules which is intermediate between NOCIS and the computationally less demanding static exchange approximation (STEX). We explore this hierarchy of spin-pure methods for core excitations of molecules with singlet, doublet, and triplet ground states. We conclude that, while NOCIS provides the best results and preserves the spatial symmetry of the wavefunction, 1C-NOCIS retains much of the accuracy of NOCIS at a dramatically reduced cost. For molecules with closed-shell ground states, STEX and 1C-NOCIS are identical.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Water dissociation on Ni(100) and Ni(111): Effect of surface temperature on reactivity

Water adsorption and dissociation on Ni(100) and Ni(111) surfaces are studied using density functional theory calculations. Water adsorbs on top site on both the surfaces, while H and OH adsorb on four fold hollow and three fold hollow (fcc) sites on Ni(100) and Ni(111), respectively. Transition states (TS) on both surfaces are identified using climbing image-nudged elastic band method. It is found that the barrier to dissociation on Ni(100) surface is slightly lower than that on Ni(111) surface. Dissociation on both the surfaces is exothermic, while the exothermicity on Ni(100) is large. To study the effect of lattice motion on the energy barrier, TS calculations are performed for various values of Q (lattice atom coordinate along the surface normal) and the change in the barrier height and position is determined. Calculations show that the energy barrier to reaction decreases with increasing Q and increases with decreasing Q on both the surfaces. Dissociation probability values at different surface temperatures are computed using semi-classical approximation. Results show that the influence of surface temperature on dissociation probability on the Ni(100) is significantly larger compared to that of Ni(111). Moreover, on Ni(100), a dramatic shift in energy barrier to lower incident energy values is observed with increasing surface temperature, while the shift is smaller in the case of Ni(111)

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Asymptotic solution of light transport problems in optically thick luminescent media

We study light transport in optically thick luminescent random media. Using radiative transport theory for luminescent media and applying asymptotic and computational methods, a corrected diffusion approximation is derived with the associated boundary conditions and boundary layer solution. The accuracy of this approach is verified for a plane-parallel slab problem. In particular, the reduced system models accurately the effect of reabsorption. The impacts of varying the Stokes shift and using experimentally measured luminescence data are explored in detail. The results of this study have application to the design of luminescent solar concentrators, fluorescence medical imaging, and optical cooling using anti-Stokes fluorescence.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Ab initio calculations of the electronic structure of the low-lying states for the ultracold LiYb molecule

Ab initio techniques have been applied to investigate the electronic structure of the LiYb molecule. The potential energy curves have been computed in the Born–Oppenheimer approximation for the ground and 29 low-lying doublet and quartet excited electronic states. Complete active space self-consistent field, multi-reference configuration interaction, and Rayleigh Schrödinger perturbation theory to second order calculations have been utilized to investigate these states. The spectroscopic constants, ω{sub e}, R{sub e}, B{sub e}, …, and the static dipole moment, μ, have been investigated by using the two different techniques of calculation with five different types of basis. The eigenvalues, E{sub v}, the rotational constant, B{sub v}, the centrifugal distortion constant, D{sub v}, and the abscissas of the turning points, R{sub min} and R{sub max}, have been calculated by using the canonical functions approach. The comparison between the values of the present work, calculated by different techniques, and those available in the literature for several electronic states shows a very good agreement. Twenty-one new electronic states have been studied here for the first time.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Robust validation of approximate 1-matrix functionals with few-electron harmonium atoms

A simple comparison between the exact and approximate correlation components U of the electron-electron repulsion energy of several states of few-electron harmonium atoms with varying confinement strengths provides a stringent validation tool for 1-matrix functionals. The robustness of this tool is clearly demonstrated in a survey of 14 known functionals, which reveals their substandard performance within different electron correlation regimes. Unlike spot-testing that employs dissociation curves of diatomic molecules or more extensive benchmarking against experimental atomization energies of molecules comprising some standard set, the present approach not only uncovers the flaws and patent failures of the functionals but, even more importantly, also allows for pinpointing their root causes. Since the approximate values of U are computed at exact 1-densities, the testing requires minimal programming and thus is particularly suitable for rapid screening of new functionals.

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

Hybrid grid/basis set discretizations of the Schrödinger equation

We present a new kind of basis function for discretizing the Schrödinger equation in electronic structure calculations, called a gausslet, which has wavelet-like features but is composed of a sum of Gaussians. Gausslets are placed on a grid and combine advantages of both grid and basis set approaches. They are orthogonal, infinitely smooth, symmetric, polynomially complete, and with a high degree of locality. Because they are formed from Gaussians, they are easily combined with traditional atom-centered Gaussian bases. As a result, we also introduce diagonal approximations that dramatically reduce the computational scaling of two-electron Coulomb terms in the Hamiltonian.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Improving the accuracy and efficiency of quantum connected moments expansions

The still-maturing noisy intermediate-scale quantum technology faces strict limitations on the algorithms that can be implemented efficiently. In the realm of quantum chemistry, the variational quantum eigensolver (VQE) algorithm has become ubiquitous, with many variations. Alternatively, a promising new avenue has been unraveled by the quantum variants of techniques grounded on expansions of the moments of the Hamiltonian, notably the connected moments expansion (CMX) and the Peeters–Devreese–Soldatov (PDS) energy functional. Common to those approaches is that, upon preparing an approximate ground state used to compute the necessary moments, the accuracy of the estimated ground state energy depends on the degree of overlap between the prepared state and the true ground state. Thus, we use the ADAPT-VQE algorithm to test shallow circuit construction strategies for the purpose of increasing the overlap with the exact ground state, validated by the sizable accuracy improvement herein reported in the PDS and CMX ground state energies. We also show that we can take advantage of the fact that the terms to be measured are highly recurring in different moments, incurring a substantial reduction in the number of necessary measurements. Finally, by coupling this measurement caching with a threshold that determines whether a given term is to be measured based on its associated scalar coefficient, we observe a further reduction in the number of circuit implementations while allowing for tunable accuracy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Nondegenerate Noise-Resilient Superconducting Qubit

We propose a superconducting qubit based on engineering the first and second harmonics of the Josephson energy and phase relation 𝐸 𝐽⁢1 ⁢cos 𝜑 and 𝐸 𝐽⁢2 ⁢cos 2⁢𝜑. By constructing a circuit such that 𝐸 𝐽⁢2 is negative and |𝐸 𝐽⁢1 | ≪ |𝐸 𝐽⁢2 |, we create a periodic potential with two nondegenerate minima. The qubit, which we dub “harmonium,” is formed from the lowest-energy states of each minimum. Bit-flip protection of the qubit arises due to the localization of each qubit state to their respective minima, while phase-flip protection can be understood by considering the circuit within the Born-Oppenheimer approximation. We demonstrate with time-domain simulations that single- and two-qubit gates can be performed in approximately 100 ns. Finally, we compute the qubit coherence times using numerical diagonalization of the complete circuit in conjunction with state-of-the-art noise models. We estimate out-of-manifold heating times on the order of milliseconds, which can be treated as erasure errors using conventional dispersive readout. We estimate pure-dephasing times on the order of many tens of milliseconds, and bit-flip times on the order of seconds.

quantum error correction↗
DOE OSTI2023

Spin-squeezed Gottesman-Kitaev-Preskill codes for quantum error correction in atomic ensembles

Gottesman-Kitaev-Preskill (GKP) codes encode a qubit in displaced phase-space combs of a continuous-variable (CV) quantum system and are useful for correcting a variety of high-weight photonic errors. Here we propose atomic ensemble analogs of the single-mode CV GKP code by using the quantum central limit theorem to pull back the phase-space structure of a CV system to the compact phase space of a quantum spin system. We study the optimal recovery performance of these codes under error channels described by stochastic relaxation and isotropic ballistic dephasing processes using the diversity combining approach for calculating channel fidelity. Additionally, we find that the spin GKP codes outperform other spin system codes such as cat codes or binomial codes. Our spin GKP codes based on the two-axis countertwisting interaction and superpositions of SU(2) coherent states are direct spin analogs of the finite-energy CV GKP codes, whereas our codes based on one-axis twisting do not yet have well-studied CV analogs. A state preparation scheme for the spin GKP codes is proposed which uses the linear-combination-of-unitaries method, applicable to both the CV and spin GKP settings. Finally, we discuss a fault-tolerant approximate gate set for quantum computing with spin-GKP-encoded qubits, obtained by translating gates from the CV GKP setting using the quantum central limit theorem.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Nuclear kinetic density from ab initio theory

The nuclear kinetic density is one of many fundamental, nonobservable quantities in density functional theory (DFT) dependent on the nonlocal nuclear density. Often, approximations may be made when computing the density that may result in spurious contributions in other DFT quantities. With the ability to compute the nonlocal nuclear density from ab initio wave functions, it is now possible to estimate effects of such spurious contributions. Herein, we derive the kinetic density using ab initio nonlocal scalar one-body nuclear densities computed within the no-core shell model (NCSM) approach, utilizing two- and three-nucleon chiral interactions as the sole input. The ability to compute translationally invariant nonlocal densities allows us to gauge the impact of the spurious center-of-mass (c.m.) contributions in DFT quantities, such as the kinetic density, and provide ab initio insight into refining energy density functionals. The nonlocal nuclear densities are derived from the NCSM one-body densities calculated in second quantization. We present a review of c.m. contaminated and translationally invariant nuclear densities. We then derive an analytic expression for the kinetic density using these nonlocal densities, producing an ab initio kinetic density. The ground-state nonlocal densities of He 4 , 6 , 8 , C 12 , and O 16 are used to compute the kinetic densities of the aforementioned nuclei. The impact of c.m. removal techniques in the density are discussed and compared to a procedure applied in DFT. The results of this work can be extended to other fundamental quantities in DFT. The use of a general nonlocal density allows for the calculation of fundamental quantities taken as input in theories such as DFT. This allows benchmarking c.m. removal procedures and provides a bridge for comparison between ab initio and DFT many-body techniques.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Chiral matrix model of the semi-QGP in QCD

Previously, a matrix model of the region near the transition temperature, in the “semi”quark gluon plasma, was developed for the theory of SU(3) gluons without quarks. In this paper we develop a chiral matrix model applicable to QCD by including dynamical quarks with 2+1 flavors. This requires adding a nonet of scalar fields, with both parities, and coupling these to quarks through a Yukawa coupling, y. Treating the scalar fields in mean field approximation, the effective Lagrangian is computed by integrating out quarks to one loop order. As is standard, the potential for the scalar fields is chosen to be symmetric under the flavor symmetry of SU (3) L × SU(3) R × Z (3) A , except for a term linear in the current quark mass, m qk . In addition, at a nonzero temperature T it is necessary to add a new term, ~ m qk T 2 . The parameters of the gluon part of the matrix model are identical to those for the pure glue theory without quarks. The parameters in the chiral matrix model are fixed by the values, at zero temperature, of the pion decay constant and the masses of the pions, kaons, η , and η' . The temperature for the chiral crossover at T$χ$ = 155 MeV is determined by adjusting the Yukawa coupling y . We find reasonable agreement with the results of numerical simulations on the lattice for the pressure and related quantities. In the chiral limit, besides the divergence in the chiral susceptibility there is also a milder divergence in the susceptibility between the Polyakov loop and the chiral order parameter, with critical exponent β $-$ 1 . We compute derivatives with respect to a quark chemical potential to determine the susceptibilities for baryon number, the $χ$ 2n . Especially sensitive tests are provided by $χ$ 4 $-$ $χ$ 2 and by $χ$ 6 , which changes in sign about T$χ$ . In conclusion, the behavior of the susceptibilities in the chiral matrix model strongly suggests that as the temperature increases from T$χ$ , that the transition to deconfinement is significantly quicker than indicated by the measurements of the (renormalized) Polyakov loop on the lattice.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

A Step-Down Test Procedure for Wavelet Shrinkage Using Bootstrapping

Wavelet thresholding (or shrinkage) attempts to remove the noises existing in the signals while preserving inherent pattern characteristics in the reconstruction of true signals. For data-denoising purpose, we present a new wavelet thresholding procedure which employs the step-down testing idea of identifying active contrasts in unreplicated fractional factorial experiments. The proposed method employs bootstrapping methods to a step-down test for thresholding wavelet coefficients. By introducing the concept of a false discovery error rate in testing wavelet coefficients, we shrink the wavelet coefficients with p -values higher than the error rate. The error rate controls the expected proportion of wrongly accepted coefficients among chosen wavelet coefficients. Bootstrap samples are used to approximate the p -value for computational efficiency. We also present some guidelines for selecting the values of hyper-parameters which affect the performance in the step-down thresholding procedure. Based on some common testing signals and an air-conditioner sounds example, the comparison of our proposed procedure with other thresholding methods in the literature is performed. The analytical results show that the proposed procedure has a potential in data-denoising and data-reduction in a variety of signal reconstruction applications.

42 ENGINEERING↗
DOE OSTI2018

Joint Electricity and Natural Gas Transmission Planning with Endogenous Market Feedbacks

Recent trends in gas-fired power plant installation has increased the connections between the electric power and natural gas industries. Despite these dependencies, both industries must meet commercial, political, operational and technical requirements that often force the industries to plan and operate in isolation. As a result, undesired situations may arise, such as those experienced by both systems during the winter of 2013/2014 in the northeastern United States. In this work, we consider the technical challenges and present a Combined Electricity and Gas Expansion (CEGE) planning model. The CEGE model minimizes the cost of meeting gas and electricity demand during high stress conditions and introduces an elasticity model for analysis of gas-price volatility caused by congestion. The underlying mathematical formulation considers recent advances in convex approximations to make the problem computationally tractable when applied to large-scale CEGE instances. We conduct an indepth analysis on integrated test systems that include the New England area.

03 NATURAL GAS↗
DOE OSTI2021

srMO-BO-3GP: A sequential regularized multi-objective Bayesian optimization for constrained design applications using an uncertain Pareto classifier

Bayesian optimization (BO) is an efficient and flexible global optimization framework that is applicable to a very wide range of engineering applications. To leverage the capability of the classical BO, many extensions, including multi-objective, multi-fidelity, parallelization, and latent-variable modeling, have been proposed to address the limitations of the classical BO framework. In this work, we propose a novel multi-objective BO formalism, called srMO-BO-3GP, to solve multi-objective optimization problems in a sequential setting. Three different Gaussian processes (GPs) are stacked together, where each of the GPs is assigned with a different task. The first GP is used to approximate a single-objective computed from the multi-objective definition, the second GP is used to learn the unknown constraints, and the third one is used to learn the uncertain Pareto frontier. At each iteration, a multi-objective augmented Tchebycheff function is adopted to convert multi-objective to single-objective, where the regularization with a regularized ridge term is also introduced to smooth the single-objective function. Finally, we couple the third GP along with the classical BO framework to explore the convergence and diversity of the Pareto frontier by the acquisition function for exploitation and exploration. The proposed framework is demonstrated using several numerical benchmark functions, as well as a thermomechanical finite element model for flip-chip package design optimization.

42 ENGINEERING↗