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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 1,495 records · Page 83
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Hyporheic Exchange in Sand Dunes Under a Freely Deforming River Water Surface

Bedform-driven hyporheic exchange is conditioned by the head gradients at the sediment-water interface. Local exchange phenomena between the surface and the subsurface are often driven by the dynamic forces related to the velocity distributions around sediment waves. In open channels, the static forces are represented by the water depth, yet most computational fluid dynamics models use a rigid-lid approximation. Here, we investigated whether and when the deformation of the river’s free-surface influences bedform-driven hyporheic exchange. This was done through simulations of coupled open channel and hyporheic flows with the air-water interface modeled either as a free-surface or a rigid-lid across increasing subcritical Froude numbers from ~0.05 to ~0.95. The normalized hyporheic flux was higher when considering free-surface deformation across most of the range of Froude numbers considered. When the Froude number was larger than 0.6 and smaller than 0.85, both hydrostatic and nonhydrostatic-driven fluxes increased significantly compared to the rigid-lid approach and the total flux was about five times that predicted with the rigid-lid. These results indicate that bedform-driven hyporheic fluxes are underestimated in most studies that use a rigid-lid assumption in subcritical flows.

58 GEOSCIENCES↗
DOE OSTI2013

Strong neutrino cooling by cycles of electron capture and decay in neutron star crusts

The temperature in the crust of an accreting neutron star, which comprises its outermost kilometre, is set by heating from nuclear reactions at large densities, neutrino cooling and heat transport from the interior. The heated crust has been thought to affect observable phenomena at shallower depths, such as thermonuclear bursts in the accreted envelope. Here we report that cycles of electron capture and its inverse, decay, involving neutron-rich nuclei at a typical depth of about 150 metres, cool the outer neutron star crust by emitting neutrinos while also thermally decoupling the surface layers from the deeper crust. This Urca mechanism has been studied in the context of white dwarfs13 and type Ia supernovae, but hitherto was not considered in neutron stars, because previous models1, 2 computed the crust reactions using a zero-temperature approximation and assumed that only a single nuclear species was present at any given depth. The thermal decoupling means that X-ray bursts and other surface phenomena are largely independent of the strength of deep crustal heating. The unexpectedly short recurrence times, of the order of years, observed for very energetic thermonuclear superbursts are therefore not an indicator of a hot crust, but may point instead to an unknown local heating mechanism near the neutron star surface.

Schatz, Hendrik↗
DOE OSTI2025

Machine learned potential for high-throughput phonon calculations of metal—organic frameworks

Metal–organic frameworks (MOFs) are highly porous and versatile materials studied extensively for applications such as carbon capture and water harvesting. However, computing phonon-mediated properties in MOFs, like thermal expansion and mechanical stability, remains challenging due to the large number of atoms per unit cell, making traditional Density Functional Theory (DFT) methods impractical for high-throughput screening. Recent advances in machine learning potentials have led to foundation atomistic models, such as MACE-MP-0, that accurately predict equilibrium structures but struggle with phonon properties of MOFs. In this work, we developed a workflow for computing phonons in MOFs within the quasi-harmonic approximation with a fine-tuned MACE model, MACE-MP-MOF0. The model was trained on a curated dataset of 127 representative and diverse MOFs. The fine-tuned MACE-MP-MOF0 improves the accuracy of phonon density of states and corrects the imaginary phonon modes of MACE-MP-0, enabling high-throughput phonon calculations with state-of-the-art precision. The model successfully predicts thermal expansion and bulk moduli in agreement with DFT and experimental data for several well-known MOFs. These results highlight the potential of MACE-MP-MOF0 in guiding MOF design for applications in energy storage and thermoelectrics.

Elena, Alin Marin↗
DOE OSTI2021

Reduction of the molecular hamiltonian matrix using quantum community detection

Abstract Quantum chemistry is interested in calculating ground and excited states of molecular systems by solving the electronic Schrödinger equation. The exact numerical solution of this equation, frequently represented as an eigenvalue problem, remains unfeasible for most molecules and requires approximate methods. In this paper we introduce the use of Quantum Community Detection performed using the D-Wave quantum annealer to reduce the molecular Hamiltonian matrix in Slater determinant basis without chemical knowledge. Given a molecule represented by a matrix of Slater determinants, the connectivity between Slater determinants (as off-diagonal elements) is viewed as a graph adjacency matrix for determining multiple communities based on modularity maximization. A gauge metric based on perturbation theory is used to determine the lowest energy cluster. This cluster or sub-matrix of Slater determinants is used to calculate approximate ground state and excited state energies within chemical accuracy. The details of this method are described along with demonstrating its performance across multiple molecules of interest and bond dissociation cases. These examples provide proof-of-principle results for approximate solution of the electronic structure problem using quantum computing. This approach is general and shows potential to reduce the computational complexity of post-Hartree–Fock methods as future advances in quantum hardware become available.

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

The backward phase flow method for the Eulerian finite time Lyapunov exponent computations

We propose a simple Eulerian approach to compute the moderate to long time flow map for approximating the Lyapunov exponent of a (periodic or aperiodic) dynamical system. The idea is to generalize a recently proposed backward phase flow method which is specially designed for long time level set propagation. Unlike the original phase flow method or the backward phase flow method, which is applicable only to autonomous systems, the current approach can also be applied to any time-dependent (periodic or aperiodic) flow. We will discuss the stability of the proposed method. Numerical examples will be given to demonstrate the effectiveness of the algorithm.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Accelerating quantum instanton calculations of the kinetic isotope effects

Path integral implementation of the quantum instanton approximation currently belongs among the most accurate methods for computing quantum rate constants and kinetic isotope effects, but its use has been limited due to the rather high computational cost. Here, we demonstrate that the efficiency of quantum instanton calculations of the kinetic isotope effects can be increased by orders of magnitude by combining two approaches: The convergence to the quantum limit is accelerated by employing high-order path integral factorizations of the Boltzmann operator, while the statistical convergence is improved by implementing virial estimators for relevant quantities. After deriving several new virial estimators for the high-order factorization and evaluating the resulting increase in efficiency, using ⋅H{sub α} + H{sub β}H{sub γ} → H{sub α}H{sub β} + ⋅ H{sub γ} reaction as an example, we apply the proposed method to obtain several kinetic isotope effects on CH{sub 4} + ⋅ H ⇌ ⋅ CH{sub 3} + H{sub 2} forward and backward reactions.

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

Electronic excitation of molecules in solution calculated using the symmetry-adapted cluster–configuration interaction method in the polarizable continuum model

The effects from solvent environment are specific to the electronic states; therefore, a computational scheme for solvent effects consistent with the electronic states is necessary to discuss electronic excitation of molecules in solution. The PCM (polarizable continuum model) SAC (symmetry-adapted cluster) and SAC-CI (configuration interaction) methods are developed for such purposes. The PCM SAC-CI adopts the state-specific (SS) solvation scheme where solvent effects are self-consistently considered for every ground and excited states. For efficient computations of many excited states, we develop a perturbative approximation for the PCM SAC-CI method, which is called corrected linear response (cLR) scheme. Our test calculations show that the cLR PCM SAC-CI is a very good approximation of the SS PCM SAC-CI method for polar and nonpolar solvents.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Molecular anions of polydeprotonated naphthalenes: An investigation on the metastability and deprotonation energies using nuclear-charge stabilization method

The dianions and trianions of doubly- and triply-deprotonated naphthalenes are investigated using density functional theory (DFT) computations employing hybrid, long-range, and dispersion corrected exchange-correlation functionals. The investigated polyanionic species are found to be metastable with negative electron affinity and are further treated using a nuclear-charge stabilization method. The tunneling lifetimes of these anionic species were estimated to be a few femtoseconds. Notably, the deprotonated energies (DPEs) of naphthalene leading to the formation of triply deprotonated trianions are observed to be affected by the metastability of the dianions and trianions. For the deprotonation of doubly deprotonated dianions, the DPE calculated using the improved methodology based on the stabilization method is found to be nearly 100 kcal/mol more than that computed using the conventional procedure. Though the various DFT approximations employed are in a good agreement for predicting the lifetimes of the metastable species but in the prediction of electron-affinities and deprotonation energies, the dispersion-corrected DFT-D3 significantly disagrees with the long-range corrected DFT methods employing cam-B3LYP and ωB97XD exchange-correlation functionals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Linking density functional and mode coupling models for supercooled liquids

We compare predictions from two familiar models of the metastable supercooled liquid, respectively, constructed with thermodynamic and dynamic approaches. In the so called density functional theory the free energy F[ρ] of the liquid is a functional of the inhomogeneous density ρ(r). The metastable state is identified as a local minimum of F[ρ]. The sharp density profile characterizing ρ(r) is identified as a single particle oscillator, whose frequency is obtained from the parameters of the optimum density function. On the other hand, a dynamic approach to supercooled liquids is taken in the mode coupling theory (MCT) which predict a sharp ergodicity-non-ergodicity transition at a critical density. The single particle dynamics in the non-ergodic state, treated approximately, represents a propagating mode whose characteristic frequency is computed from the corresponding memory function of the MCT. The mass localization parameters in the above two models (treated in their simplest forms) are obtained, respectively, in terms of the corresponding natural frequencies depicted and are shown to have comparable magnitudes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Optimal renormalization of multiscale systems

While model order reduction is a promising approach in dealing with multi-scale time-dependent systems that are too large or too expensive to simulate for long times, the resulting reduced order models can suffer from instabilities. We have recently developed a time-dependent renormalization approach to stabilize such reduced models. In the current work, we extend this framework by introducing a parameter that controls the time-decay of the memory of such models and optimally selecting this parameter based on limited fully resolved simulations. First, we demonstrate our framework on the inviscid Burgers equation whose solution develops a finite-time singularity. Our renormalized reduced order models are stable and accurate for long times while using for their calibration only data from a full order simulation before the occurrence of the singularity. Furthermore, we apply this framework to the 3D Euler equations of incompressible fluid flow, where the problem of finite-time singularity formation is still open and where brute force simulation is only feasible for short times. Our approach allows us to obtain for the first time a perturbatively renormalizable model which is stable for long times and includes all the complex effects present in the 3D Euler dynamics. We find that, in each application, the renormalization coefficients display algebraic decay with increasing resolution, and that the parameter which controls the time-decay of the memory is problem-dependent.

Price, Jacob↗
DOE OSTI2023

PBE-GGA predicts the B8↔B2 phase boundary of FeO at Earth’s core conditions

FeO is a crucial component of the Earth’s core, and its thermodynamic properties are essential to developing more accurate core models. It is also a notorious correlated insulator in the NaCl-type (B1) phase at ambient conditions. It undergoes two polymorphic transitions at 300 K before it becomes metallic in the NiAs-type (B8) structure at ~100 GPa. Although its phase diagram is not fully mapped, it is well established that the B8 phase transforms to the CsCl-type (B2) phase at core pressures and temperatures. Here, we report a successful ab initio calculation of the B8↔B2 phase boundary in FeO at Earth’s core pressures. We show that fully anharmonic free energies computed with the Perdew–Burke–Ernzerhof-generalized gradient approximation coupled with thermal electronic excitations reproduce the experimental phase boundary within uncertainties at P > 255 GPa, including the largely negative Clapeyron slope of –52 MPa/K. This study validates the applicability of a standard density functional theory functional to FeO under Earth’s core conditions and demonstrates the theoretical framework that enables complex predictive studies of this region.

58 GEOSCIENCES↗
DOE OSTI2017

Compressional Alfvén eigenmodes in rotating spherical tokamak plasmas

Spherical tokamaks often have a considerable toroidal plasma rotation of several tens of kHz. Compressional Alfvén eigenmodes in such devices therefore experience a frequency shift, which if the plasma were rotating as a rigid body, would be a simple Doppler shift. However, since the rotation frequency depends on minor radius, the eigenmodes are affected in a more complicated way. The eigenmode solver CAE3B (Smith et al 2009 Plasma Phys. Control. Fusion 51 075001) has been extended to account for toroidal plasma rotation. The results show that the eigenfrequency shift due to rotation can be approximated by a rigid body rotation with a frequency computed from a spatial average of the real rotation profile weighted with the eigenmode amplitude. To investigate the effect of extending the computational domain to the vessel wall, a simplified eigenmode equation, yet retaining plasma rotation, is solved by a modified version of the CAE code used in Fredrickson et al (2013 Phys. Plasmas 20 042112). Lastly, both solving the full eigenmode equation, as in the CAE3B code, and placing the boundary at the vessel wall, as in the CAE code, significantly influences the calculated eigenfrequencies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Nonlinear dimension reduction for surrogate modeling using gradient information

We introduce a method for the nonlinear dimension reduction of a high-dimensional function $u:{\mathbb{R}}^d\rightarrow{\mathbb{R}}$, $d\gg 1$. Our objective is to identify a nonlinear feature map $g:{\mathbb{R}}^d\rightarrow{\mathbb{R}}^m$, with a prescribed intermediate dimension $m\ll d$, so that $u$ can be well approximated by $f\circ g$ for some profile function $f:{\mathbb{R}}^m\rightarrow{\mathbb{R}}$. We propose to build the feature map by aligning the Jacobian $\nabla g$ with the gradient $\nabla u$, and we theoretically analyze the properties of the resulting $g$. Once $g$ is built, we construct $f$ by solving a gradient-enhanced least squares problem. Our practical algorithm uses a sample $\{{\textbf{x}}^{(i)},u({\textbf{x}}^{(i)}),\nabla u({\textbf{x}}^{(i)})\}_{i=1}^N$ and builds both $g$ and $f$ on adaptive downward-closed polynomial spaces, using cross validation to avoid overfitting. We numerically evaluate the performance of our algorithm across different benchmarks, and explore the impact of the intermediate dimension $m$. We show that building a nonlinear feature map $g$ can permit more accurate approximation of $u$ than a linear $g$, for the same input data set.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

flash -light on the ring : hydrodynamic simulations of expanding supernova shells near supermassive black holes

ABSTRACT The way supermassive black holes (SMBHs) in Galactic Centres (GCs) accumulate their mass is not completely determined. At large scales, it is governed by galactic encounters, mass inflows connected to spirals arms and bars, or due to expanding shells from supernova (SN) explosions in the central parts of galaxies. The investigation of the latter process requires an extensive set of gas dynamical simulations to explore the multidimensional parameter space needed to frame the phenomenon. The aims of this paper are to extend our investigation of the importance of SNe for inducing accretion on to an SMBH and carry out a comparison between the fully hydrodynamic code flash and the much less computationally intensive code ring, which uses the thin shell approximation. We simulate 3D expanding shells in a gravitational potential similar to that of the GC with a variety of homogeneous and turbulent environments. In homogeneous media, we find convincing agreement between flash and ring in the shapes of shells and their equivalent radii throughout their whole evolution until they become subsonic. In highly inhomogeneous, turbulent media, there is also a good agreement of shapes and sizes of shells, and of the times of their first contact with the central 1-pc sphere, where we assume that they join the accretion flow. The comparison supports the proposition that an SN occurring at a galactocentric distance of 5 pc typically drives 1–3 M⊙ into the central 1 pc around the GC.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Quantum many-body calculations using body-centered cubic lattices

It is often computationally advantageous to model space as a discrete set of points forming a lattice grid. This technique is particularly useful for computationally difficult problems such as quantum many-body systems. For reasons of simplicity and familiarity, nearly all quantum many-body calculations have been performed on simple cubic lattices. Since the removal of lattice artifacts is often an important concern, it would be useful to perform calculations using more than one lattice geometry. In this paper we show how to perform quantum many-body calculations using auxiliary-field Monte Carlo simulations on a three-dimensional body-centered cubic (BCC) lattice. As a benchmark test we compute the ground state energy of 33 spin-up and 33 spin-down neutrons in the unitary limit, which is an idealized limit where the interaction range is zero and scattering length is infinite. As a fraction of the free Fermi gas energy E FG , we find that the ground state energy is E 0 /E FG =0.369(2),0.371(2), using two different definitions of the finite-system energy ratio. This is in excellent agreement with recent results obtained on a cubic lattice [He et al., Phys. Rev. A 101, 063615 (2020)]. We find that the computational effort and performance on a BCC lattice is approximately the same as that for a cubic lattice with the same number of lattice points. We discuss how the lattice simulations with different geometries can be used to constrain the size of lattice artifacts in simulations of continuum quantum many-body systems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Nucleon mass with highly improved staggered quarks

We present the first computation in a program of lattice-QCD baryon physics using staggered fermions for sea and valence quarks. For this initial study, we present a calculation of the nucleon mass, obtaining 964 ±16 MeV with all sources of statistical and systematic errors controlled and accounted for. This result is the most precise determination to date of the nucleon mass from first principles. We use the highly improved staggered quark action, which is computationally efficient. Three gluon ensembles are employed, which have approximate lattice spacings 𝑎 ≈ 0.09, 0.12, and 0.15 fm, each with equal-mass 𝑢/𝑑, 𝑠, and 𝑐 quarks in the sea. Further, all ensembles have the light valence and sea 𝑢/𝑑 quarks tuned to reproduce the physical pion mass, avoiding complications from chiral extrapolations. Our work opens a new avenue for precise calculations of baryon properties, which are both feasible and relevant to experiments in particle and nuclear physics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Perturbative approaches in relativistic kinetic theory and the emergence of first-order hydrodynamics

Hydrodynamics can be formulated in terms of a perturbative series in derivatives of the temperature, chemical potential, and flow velocity around an equilibrium state. Different formulations for this series have been proposed over the years, which consequently led to the development of various hydrodynamic theories. In this work, we discuss the relativistic generalizations of the perturbative expansions put forward by Chapman and Enskog, and Hilbert, using general matching conditions in kinetic theory. This allows us to describe, in a comprehensive way, how different out-of-equilibrium definitions for the hydrodynamic fields affect the development of the hydrodynamic perturbative series. We provide a perturbative method for systematically deriving the hydrodynamic formulation recently proposed by Bemfica, Disconzi, Noronha, and Kovtun (BDNK) from relativistic kinetic theory. The various transport coefficients that appear in BDNK (at first-order) are explicitly computed using a new formulation of the relaxation time approximation for the Boltzmann equation. Assuming Bjorken flow, we also determine the hydrodynamic attractors of BDNK theory and compare the overall hydrodynamic evolution obtained using this formulation with that generated by the Israel-Stewart equations of motion and also kinetic theory.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Proton tensor charges from a Poincaré-covariant Faddeev equation

The proton’s tensor charges are calculated at leading order in a symmetry-preserving truncation of all matter-sector equations relevant to the associated bound-state and scattering problems. In particular, the nucleon three-body bound-state equation is solved without using a diquark approximation of the two-body scattering kernel. The computed charges are similar to those obtained in contemporary simulations of lattice-regularized quantum chromodynamics, an outcome which increases the tension between theory and phenomenology. Curiously, the theoretical calculations produce a value of the scale-invariant ratio (–δ T d/δ T u) which matches that obtained in simple quark models, even though the individual charges are themselves different. As a result, the proton's tensor charges can be used to constrain extensions of the Standard Model using empirical limits on nucleon electric dipole moments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗