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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Quantum Networks for High Energy Physics

Quantum networks of quantum objects promise to be exponentially more powerful than the objects considered independently. To live up to this promise will require the development of error mitigation and correction strategies to preserve quantum information as it is initialized, stored, transported, utilized, and measured. The quantum information could be encoded in discrete variables such as qubits, in continuous variables, or anything in-between. Quantum computational networks promise to enable simulation of physical phenomena of interest to the HEP community. Quantum sensor networks promise new measurement capability to test for new physics and improve upon existing measurements of fundamental constants. Such networks could exist at multiple scales from the nano-scale to a global-scale quantum network.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2019

A Multi-Physics Study on High-Specific Power Li-O2 Batteries for Electric Aircraft

Commercialization of lithium-air batteries faces many challenges, such as electrolyte decomposition, short cycle life, low energy and power density, etc. However, commercialization of Li-O2 batteries for aeronautics is much more challenging due to additional safety constraints on cyclability and performance (high specific power and specific energy). For this presentation, we will discuss inter-related aspects of physics-based modeling of a pack: cell and battery model calibration. In addition, we will evaluate and present optimal battery designs for high discharge current density, high discharge time, and low battery mass using simulation-based optimization.The Finite Element Model (FEM) used to simulate a Li-O2 cell is based on the work of Bevara [1]. The different aspects of the model are based on: porous electrode theory and concentrated electrolyte theory; quantum tunneling model for the resistance of conformal layer of discharge product (Li2O2) [1]; Butler-Volmer kinetics for electrochemical reaction; Fick's diffusion for oxygen transport; and an oxygen dissolution model is applied at the air/electrolyte interface [2]. The electrolyte properties such as ion conductivity, ion diffusion, oxygen diffusion, and mass density of the electrolyte were taken from Molecular Dynamics (MD) simulations [3]; while the other model parameters, which includes mass of cell components, were calibrated to match experiments at high discharge current densities. The cell mass includes the anode, cathode, separator, electrolyte, and other components (such as current collector). This calibrated model is used to perform parametric studies on cathode thickness, porosity, tortuosity, carbon particle size, electrolyte transport and material properties, partial pressure of oxygen, discharge time, and discharge current density to study optimal designs for high specific power and energy. References:1. Bevara, V. & Andrei, P. (2014), J. Electrochem. Soc. 161 (14), A2068-A2079.2.Mehta, M. & Andrei, P. (2015), J. Power Sources. 286, 299-308.3.Liyana-Arachchi, T.; Haskins, J.; Burke, C.; Diederichsen, K.; McCloskey, B.; & Lawson, J. (2018), J. Phys. Chem. B. 122 (36), 8548 - 8559.4.Choi, W.; Kikumoto, H.; Choudhary, R. & Ooka, R. (2018), Applied Energy, 209, 306-321.

Mehta, Mohit↗
DOE OSTI2021

Phase behaviours of superionic water at planetary conditions

Most water in the Universe may be superionic, and its thermodynamic and transport properties are crucial for planetary science but difficult to probe experimentally or theoretically. We use machine learning and free-energy methods to overcome the limitations of quantum mechanical simulations and characterize hydrogen diffusion, superionic transitions and phase behaviours of water at extreme conditions. Furthermore, we predict that close-packed superionic phases, which have a fraction of mixed stacking for finite systems, are stable over a wide temperature and pressure range, whereas a body-centred cubic superionic phase is only thermodynamically stable in a small window but is kinetically favoured. Our phase boundaries, which are consistent with existing—albeit scarce—experimental observations, help resolve the fractions of insulating ice, different superionic phases and liquid water inside ice giants.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Machine learning-accelerated path integral molecular dynamics simulations of reactive organic electrolytes

Hydrogen bonded electrolytes that exhibit accelerated proton transport via sequential reactive hops have drawn interest for their promise in clean energy applications. Molecular dynamics simulations of these electrolytes offer the opportunity to uncover microscopic mechanistic details that could be used to design and tune the properties of candidate electrolyte technologies. However, accurately modeling the proton transfer reactions and transport properties that give rise to high charge conductivites in these electrolytes proves computationally challenging because of the need to perform lengthy condensed phase simulations, treating both the electronic and nuclear degrees of freedom quantum mechanically. In this paper, we demonstrate that such a modeling task can be efficiently achieved with the use of density functional theory (DFT)-trained machine learning potentials (MLP) to accelerate path integral molecular dynamics (PIMD) simulations. We highlight the practical utility of this approach by using it to benchmark how closely PIMD simulations employing different DFT exchange–correlation functionals reproduce the composition-dependent densities, diffusion coefficients, and electrical conductivities of mixtures consisting of imidazole and levulinic acid. Even with the speedup afforded by our MLPs, PIMD simulations remain quite expensive. Furthermore, in order to render PIMD more computationally tractable, we introduce and benchmark the accuracy of a ring polymer contraction approach that leverages a computationally efficient short-range MLP to accelerate our PIMD simulations by an additional factor of four.

Chemical bonding↗
DOE OSTI2020

Massively parallel transport sweeps on meshes with cyclic dependencies

When solving the first-order form of the linear Boltzmann equation, a common misconception is that the matrix-free computational method of “sweeping the mesh”, used in conjunction with the Discrete Ordinates method, is too complex or does not scale well enough to be implemented in modern high performance computing codes. This has led to considerable efforts in the development of matrix-based methods that are computationally expensive and is partly driven by the requirements placed on modern spatial discretizations. In particular, modern transport codes are required to support higher order elements, a concept that invariably adds a lot of complexity to sweeps because of the introduction of cyclic dependencies with curved mesh cells. In this article we will present a comprehensive implementation of sweeping, to a piecewise-linear DFEM spatial discretization with particular focus on handling cyclic dependencies and possible extensions to higher order spatial discretizations. We find that these methods are implemented in a new C++ simulation framework called Chi-Tech (). We present some typical simulation results with some performance aspects that one can expect during real world simulations, we also present a scaling study to >100k processes where Chi-Tech maintains greater than 80% efficiency solving a total of 87.7 trillion angular flux unknowns for a 116 group simulation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Giant spin transport anisotropy in magnetic topological insulators

Here, we report on exceptionally long spin transport and giant spin lifetime anisotropy in the gapped surface states of three-dimensional (3D) magnetic topological insulators (MTIs). We examine the properties of these states using the three-dimensional Fu-Kane-Mele Hamiltonian model in the presence of a magnetic exchange field. The corresponding spin textures of surface states, which are well reproduced by an effective two-band model, hint at a considerable enhancement of the lifetime of out-of-plane spins compared to in-plane spins. This is confirmed by large-scale spin transport simulations for 3D MTIs with disorder. The energy dependence of the spin lifetime anisotropy arises directly from the nontrivial spin texture of the surface states, and is correlated with the onset of the quantum anomalous Hall phase. Our findings suggest different spin filtering capabilities of the gapped surface MTI states, which could be explored by nonlocal spin valve measurements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Electronic Probing and Manipulation of Low-Dimensional Magnets (Final Report)

We investigate the effects of reduced dimensionality of nanomagnets on the dynamical properties at low temperatures where quantum effects such as confinement, coherence, decoherence, and environmental coupling may be important. The experimental focus is on low-temperature transport measurements of such nanomagnets and cryogenic preamplification, followed by theoretical modeling of magnetic dynamics. In addition, we explore quantum effects in magnetic dynamics for their potential as quantum sensors of spin. We are particularly interested in the regime of strong environmental coupling, where novel phases of magnetic matter such as spin-boson may develop. The key new results are improved signal-to-noise ratio of magnetic tunneling junctions through low temperature preamplification that enables us to find the spin-dependent component of the current noise; a new powerful technique to simulate magnetic dynamics in the quantum coherent regime using the master equation formalism; and, finally, experimental hint of a novel state of matter in rare-earth doped permalloy ferromagnetic samples.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Chemical transformations and transport phenomena at interfaces

Abstract Interfaces, the boundary that separates two or more chemical compositions and/or phases of matter, alters basic chemical and physical properties including the thermodynamics of selectivity, transition states, and pathways of chemical reactions, nucleation events and phase growth, and kinetic barriers and mechanisms for mass transport and heat transport. While progress has been made in advancing more interface‐sensitive experimental approaches, their interpretation requires new theoretical methods and models that in turn can further elaborate on the microscopic physics that make interfacial chemistry so unique compared to the bulk phase. In this review, we describe some of the most recent theoretical efforts in modeling interfaces, and what has been learned about the transport and chemical transformations that occur at the air–liquid and solid–liquid interfaces. This article is categorized under: Structure and Mechanism > Reaction Mechanisms and Catalysis Structure and Mechanism > Computational Materials Science Software > Quantum Chemistry Software > Simulation Methods

Hao, Hongxia↗
DOE OSTI2021

Bringing discrete-time Langevin splitting methods into agreement with thermodynamics

In light of the recently published complete set of statistically correct Grønbech–Jensen (GJ) methods for discrete-time thermodynamics, we revise a differential operator splitting method for the Langevin equation in order to comply with the basic GJ thermodynamic sampling features, namely, the Boltzmann distribution and Einstein diffusion, in linear systems. This revision, which is based on the introduction of time scaling along with flexibility of a discrete-time velocity attenuation parameter, provides a direct link between the ABO splitting formalism and the GJ methods. This link brings about the conclusion that any GJ method has at least weak second order accuracy in the applied time step. It further helps identify a novel half-step velocity, which simultaneously produces both correct kinetic statistics and correct transport measures for any of the statistically sound GJ methods. Explicit algorithmic expressions are given for the integration of the new half-step velocity into the GJ set of methods. Finally, numerical simulations, including quantum-based molecular dynamics (QMD) using the QMD suite Los Alamos Transferable Tight-Binding for Energetics, highlight the discussed properties of the algorithms as well as exhibit the direct application of robust, time-step-independent stochastic integrators to QMD.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2009

Computer Code for Nanostructure Simulation

Due to their small size, nanostructures can have stress and thermal gradients that are larger than any macroscopic analogue. These gradients can lead to specific regions that are susceptible to failure via processes such as plastic deformation by dislocation emission, chemical debonding, and interfacial alloying. A program has been developed that rigorously simulates and predicts optoelectronic properties of nanostructures of virtually any geometrical complexity and material composition. It can be used in simulations of energy level structure, wave functions, density of states of spatially configured phonon-coupled electrons, excitons in quantum dots, quantum rings, quantum ring complexes, and more. The code can be used to calculate stress distributions and thermal transport properties for a variety of nanostructures and interfaces, transport and scattering at nanoscale interfaces and surfaces under various stress states, and alloy compositional gradients. The code allows users to perform modeling of charge transport processes through quantum-dot (QD) arrays as functions of inter-dot distance, array order versus disorder, QD orientation, shape, size, and chemical composition for applications in photovoltaics and physical properties of QD-based biochemical sensors. The code can be used to study the hot exciton formation/relation dynamics in arrays of QDs of different shapes and sizes at different temperatures. It also can be used to understand the relation among the deposition parameters and inherent stresses, strain deformation, heat flow, and failure of nanostructures.

Filikhin, Igor↗
NASA NTRS2016

Li-Doped Ionic Liquid Electrolytes: From Bulk Phase to Interfacial Behavior

Ionic liquids have been proposed as candidate electrolytes for high-energy density, rechargeable batteries. We present an extensive computational analysis supported by experimental comparisons of the bulk and interfacial properties of a representative set of these electrolytes as a function of Li-salt doping. We begin by investigating the bulk electrolyte using quantum chemistry and ab initio molecular dynamics to elucidate the solvation structure of Li(+). MD simulations using the polarizable force field of Borodin and coworkers were then performed, from which we obtain an array of thermodynamic and transport properties. Excellent agreement is found with experiments for diffusion, ionic conductivity, and viscosity. Combining MD simulations with electronic structure computations, we computed the electrochemical window of the electrolytes across a range of Li(+)-doping levels and comment on the role of the liquid environment. Finally, we performed a suite of simulations of these Li-doped electrolytes at ideal electrified interfaces to evaluate the differential capacitance and the equilibrium Li(+) distribution in the double layer. The magnitude of differential capacitance is in good agreement with our experiments and exhibits the characteristic camel-shaped profile. In addition, the simulations reveal Li(+) to be highly localized to the second molecular layer of the double layer, which is supported by additional computations that find this layer to be a free energy minimum with respect to Li(+) translation.

molecular dynamics↗
DOE OSTI2021

Global gyrokinetic simulation of neoclassical ambipolar electric field and its effects on microturbulence in W7-X stellarator

Global neoclassical simulations of a model equilibrium of the W7-X stellarator find an ambipolar electric field with either an ion root or an electron root solution depending on the temperature ratio between electrons and ions. The ambipolar electric field is then used as an equilibrium field in the turbulence simulations of ion temperature gradient (ITG) instability. The shear of the ambipolar electric field has modest effects on the ITG linear instability, nonlinear saturation amplitude, and turbulent transport in the ion root case. However, in the electron root case, the ambipolar electric field significantly reduces the linear ITG growth rate, turbulence intensity, and radial correlation length, resulting in an ion heat conductivity comparable to the neoclassical transport level in the strong shear region.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Direct geometric probe of singularities in band structure

A quantum system’s energy landscape may have points where multiple energy surfaces are degenerate and that exhibit singular geometry of the wave function manifold, with major consequences for the system’s properties. Ultracold atoms in optical lattices have been used to indirectly characterize such points in the band structure. Here we measured the non-Abelian transformation produced by transport directly through the singularities. We accelerated atoms along a quasi-momentum trajectory that enters, turns, and then exits the singularities at linear and quadratic band-touching points of a honeycomb lattice. Measurements after transport identified the topological winding numbers of these singularities to be 1 and 2, respectively. Our work introduces a distinct method for probing singularities that enables the study of non-Dirac singularities in ultracold-atom quantum simulators.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2014

Comparisons Between Model Predictions and Spectral Measurements of Charged and Neutral Particles on the Martian Surface

Detailed measurements of the energetic particle radiation environment on the surface of Mars have been made by the Radiation Assessment Detector (RAD) on the Curiosity rover since August 2012. RAD is a particle detector that measures the energy spectrum of charged particles (10 to approx. 200 MeV/u) and high energy neutrons (approx 8 to 200 MeV). The data obtained on the surface of Mars for 300 sols are compared to the simulation results using the Badhwar-O'Neill galactic cosmic ray (GCR) environment model and the high-charge and energy transport (HZETRN) code. For the nuclear interactions of primary GCR through Mars atmosphere and Curiosity rover, the quantum multiple scattering theory of nuclear fragmentation (QMSFRG) is used. For describing the daily column depth of atmosphere, daily atmospheric pressure measurements at Gale Crater by the MSL Rover Environmental Monitoring Station (REMS) are implemented into transport calculations. Particle flux at RAD after traversing varying depths of atmosphere depends on the slant angles, and the model accounts for shielding of the RAD "E" dosimetry detector by the rest of the instrument. Detailed comparisons between model predictions and spectral data of various particle types provide the validation of radiation transport models, and suggest that future radiation environments on Mars can be predicted accurately. These contributions lend support to the understanding of radiation health risks to astronauts for the planning of various mission scenarios

Kim, Myung-Hee Y.↗
DOE OSTI2025

Magnetically tuned metal-insulator transition in LaAlO 3 /SrTiO 3 nanowire arrays

A wide family of two-dimensional (2D) systems, including stripe-phase superconductors, sliding Luttinger liquids, and anisotropic 2D materials, can be modeled by an array of coupled one-dimensional (1D) electron channels or nanowire arrays. Here we report experiments in arrays of conducting nanowires with gate and field tunable interwire coupling, that are programmed at the LaAlO 3 /SrTiO 3 interface. We find a magnetically tuned metal-to-insulator transition in which the transverse resistance of the nanowire array increases by up to four orders of magnitude, which can be further tuned with a gate voltage. To explain this behavior, we develop a minimal model of a coupled two-wire system where a Wenzel-Kramers-Brillouin-based approach is used to estimate the transverse tunneling conductance. We demonstrate the existence of distinct conductance features and highlight the crucial role played by the field dependence of the interwire potential barrier on transport properties. Since our model makes minimal assumptions, we expect our predictions to hold for a wide class of coupled 1D systems. The nanowire arrays can serve as model systems to understand the origin of exotic behavior in correlated materials via analog quantum simulation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Tunable Topological Phonon for Next-generation Quantum Transduction

This project aims to understand the critical factors that determine transduction performance of topological phonons across an oxide perovskite/tungsten diselenide heterojunction. We will investigate mechanisms of their propagation and interfacial coupling using modeling and machine learning approaches. Methods include density functional theory, molecular dynamics, numerical transport simulations, and active learning for building up a training dataset for force field development.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Tunable plasmon-enhanced second-order optical nonlinearity in transition-metal dichalcogenide nanotriangles (Final Report for SC0008712)

The control of light-matter interaction at the nanoscale is a grand challenge that cuts across modern photonics, plasmonics, and optoelectronics. The development of simulation tools for predictive modeling of nanostructured light emitters and absorbers is critical to successfully tackling this grand challenge. Existing state-of-the-art tools are not suitable for the following reasons: a) Phenomenological models of materials, commonly employed in the full-wave solutions to Maxwell’s equations, are fit to experimental data for bulk materials and fall short when attempting to analyze nanostructures. b) Nonlinearities in optical response can arise solely from nanostructuring, and require time-dependent quantum electronic transport techniques to capture. c) Emergent materials with exotic and tunable physical properties are increasingly used, but their properties are very sensitive to the substrate, impurities, and edge termination, and require an accurate description of interband and intraband processes, as well as dissipation. d) Microscopic modeling of electronic transport usually employs simplified electrodynamics, and realistic models that couple full electronic transport with full-wave electrodynamics are needed for accurate photonics simulations. The objective of this project was to computational tools that will overcome the limitations faced by current modeling tools and provide an unprecedented level of accuracy for predictive modeling of light-matter interaction at the nanoscale.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Universal spin dynamics in infinite-temperature one-dimensional quantum magnets

Here, we address the nature of spin dynamics in various integrable and non-integrable, isotropic and anisotropic quantum spin-$S$ chains, beyond the paradigmatic $S=1/2$ Heisenberg model. In particular, we investigate the algebraic long-time decay $\propto t^{-1/z}$ of the spin-spin correlation function at infinite temperature, using state-of-the-art simulations based on tensor network methods. We identify three universal regimes for the spin transport, independent of the exact microscopic model: (i) superdiffusive with $z=3/2$, as in the Kardar-Parisi-Zhang universality class, when the model is integrable with extra symmetries such as spin isotropy that drive the Drude weight to zero, (ii) ballistic with $z=1$ when the model is integrable with a finite Drude weight, and (iii) diffusive with $z=2$ with easy-axis anisotropy or without integrability, at variance with previous observations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗