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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

The substantial role of May soil temperature over Central Asia for summer surface air temperature variation and prediction over Northeastern China

The slowly varying soil temperature can exert local and nonlocal influences on regional climate system, and may thus provide a critical source of subseasonal-to-seasonal climate prediction. In this study, we identify that soil temperature in May over the key region of Central Asia (42 °N–50 °N, 62 °E–80 °E, KRCA) from Noah, Mosaic, CLM and ERA-interim datasets is closely linked to variations of the surface air temperature, daily maximum temperature and hot days over Northeastern China in summer (June-July-August), with correlation coefficients of regional average detrended time series ranging from 0.42 to 0.54, and all significant at the 99% confidence level for the period of 1979-2018. The possible physical mechanism behind the substantial downstream impacts of soil temperature over Central Asia are explored via diagnostical analysis combined with regional climate model experiments. Warmer soil temperature in May over the KRCA tends to cause positive anomalies of geopotential height in summer over Northeastern China through the Rossby wave propagation, and associated stronger subsidence warming, less cloud cover, more solar radiation reaching the surface, higher planetary boundary layer, and stronger thermal advection at 850 hPa, which provide favorable conditions for warmer surface air temperature particularly in the daytime as well as more hot days. Here this study further reveals that soil temperature over Central Asia in May makes important contribution to prediction of summer surface air temperature, daily maximum temperature and hot days over Northeastern China in terms of regional average time series and spatial patterns. Our findings highlight the previously-unknown substantial role of antecedent soil temperature condition over Central Asia for summer surface air temperature variation and prediction over Northeastern China.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Discrete element model for powder grain interactions under high compressive stress

A reduced order, nonlocal model is proposed for the contact force between initially spherical particles under compression. The model in effect provides the normal component of the interaction force between elements in the discrete element method (DEM). It is applicable to high relative density and large stress in powder compaction. It takes into account the mutual interaction between multiple points of contact, in contrast to the usual assumption in DEM of pair interactions. The mathematical form of the model is derived from a variational formulation that leads to the momentum balance for the forces on each grain. The model is calibrated mainly using detailed three dimensional peridynamic simulations of single grains under compressive loading by rigid plates that move radially with prescribed velocity. This calibration takes into account the large deformation and fracture of the grains. The interaction model also includes terms for the unloading behavior and adhesion. Finally, as validation, the model is applied to test data on the compaction of microcrystalline cellulose bulk powder.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Geometrical quasi-ballistic effects on thermal transport in nanostructured devices

In this work, we employ thermoreflectance thermal imaging to directly measure the steady-state two-dimensional (2D) temperature field generated by nanostructured heat sources deposited on silicon substrate with different geometrical configurations and characteristic sizes down to 400nm. The analysis of the results using Fourier’s law not only breaks down as size scales down, but it also fails to capture the impact of the geometry of the heat source. The substrate effective Fourier thermal conductivities fitted to wire-shaped and circular-shaped structures with identical characteristic lengths are found to display up to 40% mismatch. Remarkably, a hydrodynamic heat transport model reproduces the observed temperature fields for all device sizes and shapes using just intrinsic Si parameters, i.e., a geometry and size-independent thermal conductivity and nonlocal length scale. The hydrodynamic model provides insight into the observed thermal response and of the contradictory Fourier predictions. We discuss the substantial Silicon hydrodynamic behavior at room temperature and contrast it to InGaAs, which shows less hydrodynamic effects due to dominant phonon-impurity scattering.

42 ENGINEERING↗
DOE OSTI2021

Split representation of adaptively compressed polarizability operator

The polarizability operator plays a central role in density functional perturbation theory and other perturbative treatment of first principle electronic structure theories. The cost of computing the polarizability operator generally scales as O(Ne4) where Ne is the number of electrons in the system. The recently developed adaptively compressed polarizability operator (ACP) formulation [L. Lin, Z. Xu and L. Ying, Multiscale Model. Simul. 2017] reduces such complexity to O(Ne 3 ) in the context of phonon calculations with a large basis set for the first time, and demonstrates its effectiveness for model problems. In this paper, we improve the performance of the ACP formulation by splitting the polarizability into a near singular component that is statically compressed, and a smooth component that is adaptively compressed. The new split representation maintains the O(Ne 3 ) complexity, and accelerates nearly all components of the ACP formulation, including Chebyshev interpolation of energy levels, iterative solution of Sternheimer equations, and convergence of the Dyson equations. For simulation of real materials, we discuss how to incorporate nonlocal pseudopotentials and finite temperature effects. In this work, we demonstrate the effectiveness of our method using one-dimensional model problem in insulating and metallic regimes, as well as its accuracy for real molecules and solids.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Local transport dynamics of cold pulses in tokamak plasmas

Abstract For over two decades, our fundamental understanding of energy transport dynamics in the core of tokamak plasmas had been challenged by the striking observation of temperature perturbation reversals following the injection of cold pulses at the plasma edge. These phenomena were first discovered by Gentle et al. (Phys. Rev. Lett. 74(18):3620–3623, 1995) in 1995 and had long been suggested to be evidence of nonlocal transport effects. In recent years, a new explanation to these phenomena has emerged, fully consistent with the theory of turbulent transport in magnetized plasmas and in remarkable agreement with experiment. This article reviews the experimental observation of temperature reversals in tokamak plasmas and presents the explanation based on local transport physics.

Rodriguez-Fernandez, P. (ORCID:0000000273611131)↗
DOE OSTI2020

Moiré superconductivity

Recently, superconductivity was discovered at very low densities in slightly misaligned graphene multilayers. Surprisingly, despite extremely low electronic density (about 10 –4 electrons per unit cell), these systems realize strong-coupling superconductivity, with the transition temperature being a large fraction of the Fermi energy $(T_C ~ 0.1_{ϵ_{F}})$. In this work, we propose a qualitative explanation for this remarkable phenomenon, highlighting similarities and qualitative differences with the conventional uniform high-density superconductivity. Most importantly, we find that periodic superimposed potential generically enhances local interactions relative to nonlocal (for instance, Coulomb) interactions. In addition, the density of states is enhanced as well, exponentially in modulation strength for low lying bands in some cases. Combination of these two effects makes moiré systems natural intermediate or strong-coupled superconductors, with potential for very high transition temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Information-theoretic aspects of Werner states

Highlights: • The rich structures of Werner states are reviewed. • Werner states are characterized in terms of quantum uncertainty. • Information-theoretic aspects of Werner states are revealed. In a seminal study of quantum states with Einstein–Podolsky–Rosen correlations (entanglement) admitting a hidden-variable model (Werner, 1989), Werner introduced the dichotomy of entanglement/separability and devised a family of highly symmetric states, now termed the Werner states, some of which exhibit entanglement but no Bell nonlocality. It turns out that the Werner states have a rich structure of correlations and constitute a paradigm which has played an innovative role in both theoretical and experimental explorations of quantum information. Given the theoretical significance and wide applications of the Werner states, here we first give a concise review of information contents of the Werner states, and then present an information-theoretic characterization of them in terms of the Wigner–Yanase skew information: The Werner states are identified as the states with the minimum quantum uncertainty with respect to a natural family of observables (i.e., the generators of the diagonal unitary group). For this purpose, we introduce a measure of quantum uncertainty which is of independent interest in studying asymmetry, coherence, and uncertainty, and reveal its fundamental properties. We further identify the Bell triplet states as the opposite states of the Werner states in the sense that they have the maximal amount of quantum uncertainty. Analogously, we provide a similar characterization of the isotropic states as the minimum quantum uncertainty states with respect to a closely related family of operators.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Local indistinguishability and incompleteness of entangled orthogonal bases: Method to generate two-element locally indistinguishable ensembles

Highlights: • Local indistinguishability of orthogonal quantum states. • Bipartite and multipartite quantum ensembles. • Unextendible entangled bases and uncompletable entangled bases. • Two-element locally indistinguishable quantum ensembles. • Multiparty unextendible entangled bases with unextendibility in all partitions. We relate the phenomenon of local indistinguishability of orthogonal states with the properties of unextendibility and uncompletability of entangled bases for bipartite and multipartite quantum systems. We prove that all two-qubit unextendible entangled bases are of size three and they cannot be perfectly distinguished by separable measurements. We identify a method of constructing two-element orthogonal ensembles, based on the concept of unextendible entangled bases, that can potentially lead to information sharing applications. Two-element ensembles form the fundamental unit of ensembles, and yet does not offer locally indistinguishable ensembles for pure state elements. Going over to mixed states does open this possibility, but can be difficult to identify. The method provided using unextendible entangled bases can be used for their systematic generation. In multipartite systems, we find a class of unextendible entangled bases for which the unextendibility property remains conserved across all bipartitions. We also identify nonlocal operations, local implementation of which require entangled resource states from a higher-dimensional quantum system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

A physics-informed operator regression framework for extracting data-driven continuum models

The application of deep learning toward discovery of data-driven models requires careful application of inductive biases to obtain a description of physics which is both accurate and robust. We present here a framework for discovering continuum models from high fidelity molecular simulation data. Our approach applies a neural network parameterization of governing physics in modal space, allowing a characterization of differential operators while providing structure which may be used to impose biases related to symmetry, isotropy, and conservation form. Here, we demonstrate the effectiveness of our framework for a variety of physics, including local and nonlocal diffusion processes and single and multiphase flows. For the flow physics we demonstrate this approach leads to a learned operator that generalizes to system characteristics not included in the training sets, such as variable particle sizes, densities, and concentration.

42 ENGINEERING↗
DOE OSTI2021

Overall equilibrium in the coupling of peridynamics and classical continuum mechanics

Coupling peridynamics based computational tools with those using classical continuum mechanics can be very beneficial, because it can provide a means to generate a computational method that combines the efficiency of classical continuum mechanics with the capability to simulate crack propagation, typical of peridynamics. This paper presents an overlooked issue in this type of coupled computational methods: the lack of overall equilibrium. This can be the case even if the coupling strategy satisfies the usual numerical tests involving rigid body motions as well as uniform and linear strain distributions. We focus our investigation on the lack of overall equilibrium in an approach to couple peridynamics and classical continuum mechanics recently proposed by the authors. In our examples, the magnitude of the out-of-balance forces is a fraction of a percent of the applied forces, but it cannot be assumed to be a numerical round-off error. We show analytically and numerically that the main reason for the existence of out-of-balance forces is a lack of balance between the local and nonlocal tractions at the coupling interface. This usually results from the presence of high-order derivatives of displacements in the coupling zone.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

A hybrid meshfree discretization to improve the numerical performance of peridynamic models

Efficient and accurate calculation of spatial integrals is of major interest in the numerical implementation of peridynamics (PD). The standard way to perform this calculation is a particle-based approach that discretizes the strong form of the PD governing equation. This approach has rapidly been adopted by the PD community since it offers some advantages. Additionally, it is computationally cheaper than other available schemes, can conveniently handle material separation, and effectively deals with nonlinear PD models. Nevertheless, PD models are still computationally very expensive compared with those based on the classical continuum mechanics theory, particularly for large-scale problems in three dimensions. This results from the nonlocal nature of the PD theory which leads to interactions of each node of a discretized body with multiple surrounding nodes. Here, we propose a new approach to significantly boost the numerical efficiency of PD models. We propose a discretization scheme that employs a simple collocation procedure and is truly meshfree; i.e., it does not depend on any background integration cells. In contrast to the standard scheme, the proposed scheme requires a much smaller set of neighboring nodes (keeping the same physical length scale) to achieve a specific accuracy and is thus computationally more efficient. Our new scheme is applicable to the case of linear PD models and within neighborhoods where the solution can be approximated by smooth basis functions. Therefore, to fully exploit the advantages of both the standard and the proposed schemes, a hybrid discretization is presented that combines both approaches within an adaptive framework. The high performance of the developed framework is illustrated by several numerical examples, including brittle fracture and corrosion problems in two and three dimensions.

42 ENGINEERING↗
DOE OSTI2023

Analysis of phase stability and chemical segregation in the Mo-V alloys using a generalized embedded atom method potential

A new interatomic potential for the Mo-V system is introduced to facilitate the study of phase stability and mechanical properties at lower temperatures. This potential is based on a generalization of the embedded atom method and includes contributions from embedding energy, explicit two- and three-body interactions and nonlocal many-body interaction terms. The parameters of the potential are optimized by using data from ab initio density functional theory (DFT) calculations. The potential is rigorously validated across a range of physical properties, such as elastic constants, equation of states, phonon dispersion curves, point defect properties and melting temperatures for different compositions. Even though our potential is trained on a small dataset, its accuracy is comparable to available machine learning potentials for Mo and V. Furthermore, our results show that an ordered B2 phase is stable at low temperatures in alloys containing 50% V, but the solid solution phase is stable above 800 K. However, such long-range ordering is not observed in V-rich or Mo-rich alloys. In addition, our results show that V segregates to dislocation cores and grain boundaries.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Development of an interatomic potential for the Ta–Li system

A new interatomic potential for the Ta–Li system is introduced to facilitate the study of phase stability, mechanical properties and non-equilibrium dynamics after Li implantation in Ta. Here, this potential is based on a generalization of the embedded atom method (GEAM) and includes contributions from embedding energy, explicit two- and three-body interactions, and nonlocal many-body interaction terms. The parameters of the potential are optimized using energies and atomic forces for a wide range of configurations obtained from ab initio density functional theory (DFT) calculations. The potential is rigorously validated across a range of physical properties, including elastic constants, equations of state, phonon dispersion curves, point defect properties, and melting temperatures for different compositions. Although our potential is trained on a small dataset, its accuracy is comparable to that of available machine learning potentials for Li and Ta. Our simulations show that at temperatures below 500 K, Li atoms in Ta–Li alloys form clusters separated by Ta-rich domains, and we find no evidence of ordered phase formation. For Li concentrations below a few percent, Li atoms preferentially segregate to surfaces and grain boundaries. However, in alloys containing more than ~10% Li, the accumulation of Li in symmetric-tilt grain boundaries can lead to one of the following effects: formation of amorphous-like regions, changes in grain boundary structural units, or lateral movement of the grain boundary.

GEAM potential↗
DOE OSTI2020

On the peridynamic effective force state and multiphase constitutive correspondence principle

This article concerns modeling unsaturated deformable porous media as an equivalent single-phase and single-force state peridynamic material through the effective force state. The balance equations of linear momentum and mass of unsaturated porous media are presented by defining relevant peridynamic states. The energy balance of unsaturated porous media is utilized to derive the effective force state for the solid skeleton that is an energy conjugate to the nonlocal deformation state of the solid, and the suction force state. Through an energy equivalence, a multiphase constitutive correspondence principle is built between classical unsaturated poromechanics and peridynamic unsaturated poromechanics. The multiphase correspondence principle provides a means to incorporate advanced constitutive models in classical unsaturated porous theory directly into unsaturated peridynamic poromechanics. Finally, numerical simulations of localized failure in unsaturated porous media under different matric suctions are presented to demonstrate the feasibility of modeling the mechanical behavior of such three-phase materials as an equivalent single-phase peridynamic material through the effective force state concept.

42 ENGINEERING↗
DOE OSTI2020

Pattern formation in a coupled membrane-bulk reaction-diffusion model for intracellular polarization and oscillations

Reaction-diffusion systems have been widely used to study spatio-temporal phenomena in cell biology, such as cell polarization. Coupled bulk-surface models naturally include compartmentalization of cytosolic and membrane-bound polarity molecules. Here we study the distribution of the polarity protein Cdc42 in a mass-conserved membrane-bulk model, and explore the effects of diffusion and spatial dimensionality on spatio-temporal pattern formation. We first analyze a one-dimensional (1-D) model for Cdc42 oscillations in fission yeast, consisting of two diffusion equations in the bulk domain coupled to nonlinear ODEs for binding kinetics at each end of the cell. In 1-D, our analysis reveals the existence of symmetric and asymmetric steady states, as well as anti-phase relaxation oscillations typical of slow-fast systems. We then extend our analysis to a two-dimensional (2-D) model with circular bulk geometry, for which species can either diffuse inside the cell or become bound to the membrane and undergo a nonlinear reaction-diffusion process. We also consider a nonlocal system of PDEs approximating the dynamics of the 2-D membrane-bulk model in the limit of fast bulk diffusion. In all three model variants we find that mass conservation selects perturbations of spatial modes that simply redistribute mass. In 1-D, only anti-phase oscillations between the two ends of the cell can occur, and in-phase oscillations are excluded. In higher dimensions, no radially symmetric oscillations are observed. Instead, the only instabilities are symmetry-breaking, either corresponding to stationary Turing instabilities, leading to the formation of stationary patterns, or to oscillatory Turing instabilities, leading to traveling and standing waves. Codimension-two Bogdanov—Takens bifurcations occur when the two distinct instabilities coincide, causing traveling waves to slow down and to eventually become stationary patterns. Our work clarifies the effect of geometry and dimensionality on behaviors observed in ma.ss-conserved cell polarity models.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

New determination of the branching ratio of the structure dependent radiative K + → e + ν e γ

The branching ratio of the structure dependent (SD) radiative K + → e + ν e γ decay relative to that of the K + → e + ν e (γ) decay including the internal bremsstrahlung (IB) process (K e2 (γ) ) has been measured in the J-PARC E36 experiment using plastic scintillator/lead sandwich detectors, in contrast to the previous E36 measurement, which used a CsI(Tl) calorimeter. In the analysis, the effect of IB was also taken into account in the SD radiative decay as $K$$^{SD}_{e2γ(γ)}$. By combining the new data with the previous E36 result after revision for the IB correction for $K$$^{SD}_{e2γ(γ)}$, a new value Br($K$$^{SD}_{e2γ(γ)}$)/Br(Ke 2(γ) ) = 1.20 ± 0.07 has e2γ(γ) e2γ(γ) been determined. This is consistent with a recent lattice QCD calculation, but larger than the expectation of Chiral Perturbation Theory (ChPT) at order O(p 4 ) and the previous KLOE value. Using the method to relate form factor and branching ratio described in the KLOE paper, the present result is also consistent with the form factor prediction based on a gauged nonlocal chiral quark model, but larger than that from ChPT at order O(p 6 ).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Investigating the weak charge of 48 Ca using a dispersive optical model

A new nonlocal dispersive-optical-model analysis has been carried out for neutrons and protons in 48 Ca that reproduces the weak-form-factor measurement of CREX. In addition to elastic-scattering angular distributions, total and reaction cross sections, single-particle energies, the neutron and proton numbers, and the charge distribution, the CREX-measured weak form factor has been fit to extract the neutron and proton self-energies both above and below the Fermi energy. The resulting single-particle propagators yield a weak form factor of F w = 0.125 ± 0.05 and a neutron skin of R skin = 0.152 ± 0.05 fm, in good agreement with CREX. The rearrangement of the neutron distribution to accommodate such a thin neutron skin results in the high-momentum content of the neutrons exceeding that of the protons, in contrast to what is expected from high-energy two-nucleon knockout measurements by the CLAS collaboration and ab initio asymmetric matter calculations. The present analysis also emphasizes the importance of neutron experimental data in constraining weak charge observables necessary for a precise description of neutron densities. Notably, the neutron reaction cross section and further parity-violating experiments weak form factor measurements are essential to generate a unique way to determine the 48 Ca neutron distribution in this framework.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

First principles investigation of dopants and defect complexes in CdSe$_x$Te$_{1-x}$

Se alloying is a common approach to improve the performance of CdTe solar cells by tuning the bandgap, defect levels, and carrier density. A fundamental understanding of these improvements, specifically the effect of Se alloying on the behavior of defects and dopants in CdTe, remains unclear. Here, in this work, we present a density functional theory (DFT) study of point defect energetics in CdTe and CdSe x Te 1-x with x = 0.25, leading to a comparison of how native defects, dopants (As and Cu), impurities (Cl and O), and related defect complexes behave in CdTe vs CdSe x Te 1-x . Our calculations, performed by combining semi-local and nonlocal hybrid functionals, show a general lowering of the formation energies of native defects as well as substitutional defects formed by As and Cl upon Se addition. For successful p-type doping with As, destabilizing Cl-based defects in the CdSeTe lattice would be essential. We find evidence for some low-energy defect complexes of As, Cl, and O in CdSe 0.25 Te 0.75 . The computed defect formation energies further enable estimates of temperature-dependent defect concentrations and self-consistent Fermi levels. A comparison of defect energetics with the energies of impurity phases reveals that As, Cu, Cl, and O overwhelmingly prefer being segregated to unwanted As 2 O 5 , AsCl 3 , Cd 2 AsCl 2 , and CuO x phases rather than remain at defect sites, but such segregation is less likely to happen in CdSe 0.25 Te 0.75 than in CdTe. Overall, our work presents a list of likely defects and complexes in CdTe and Se-incorporated CdTe, paving the way to explain and mitigate limited dopant activation in experimental observations.

CdTe↗