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Results for “Classical force fields”

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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

The influence of particle size on the fluid dynamics of a laser-induced plasma

The interaction of a laser-induced shock wave with nanoparticles and microparticles of aluminum oxide is investigated through experiments and modeling. The chemistry and physics of the interaction between the particles and plasma generated from laser ablation shows similarities and discrete differences for the two particle sizes. For both particle sizes, early stage (< 10 μs) ionization was dominant and evidenced by higher concentrations of Al II. While both sizes exhibit ionization over the same duration, the intensity of emission was greater for nanoparticles indicating greater concentrations of ionized species. Moreover, the dispersion of species was notably more elongated for microparticles while radial dispersion was more pronounced for nanoparticles with elevated drag forces. At later stages (i.e., > 10 μs), oxidation reactions were dominant for both particle sizes, but the same distinctions in flow field were observed and attributed to particle drag. In all stages of interaction, microparticles expand axially with less drag that suppresses their radial expansion. As a result, the dispersion of reactive species was mapped over an up to 80% larger area for nanoparticles relative to microparticles. Results shown here can be applied toward advancing experimental diagnostics and particle-shock wave modeling and simulation efforts for energetic materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Seeing is believing: visualization of antiferromagnetic domains

Abstract Understanding and utilizing novel antiferromagnetic (AFM) materials has been recently one of the central issues in condensed matter physics, as well as in materials science and engineering. The relevant contemporary topics include multiferroicity, topological magnetism and AFM spintronics. The ability to image magnetic domains in AFM materials is of key importance for the success of these exciting fields. While imaging techniques of magnetic domains on the surfaces of ferro-(ferri)magnetic materials with, for example, magneto-optical Kerr microscopy and magnetic force microscopy have been available for a number of decades, AFM domain imaging is a relatively new development. We review various experimental techniques utilizing scanning, optical, and synchrotron X-ray probes to visualize AFM domains and domain walls, and to unveil their physical properties. We also discuss the existing challenges and opportunities in these techniques, especially with further increase of spatial and temporal resolution.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Incorporation of GTR (generation–transport–recombination) in semiconductor simulations

With the emergence of phase change memory, where the devices experience extreme thermal gradients (~100 K/nm) during transitions between low and high resistive states, the study of thermoelectric effects at small scales becomes particularly relevant. We had earlier observed asymmetric melting of self-heated nano-crystalline silicon micro-wires, where current densities of ~10 7 A/cm 2 were forced through the wires by 1 μs, ~30 V pulses. The extreme asymmetry can be explained by the generation of considerable amount of minority carriers, transport under the electric field, and recombination downstream, a heat transfer process we termed as generation–transport–recombination, which is in opposite direction of the electronic-convective heat carried by the majority carriers. Here, we present a full semiconductor physics treatment of this carrier-lattice heat transport mechanism and the contribution of the minority carriers on the evolution of the melt–solid interface, which can be applied to various high-temperature electronic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Excess-iron driven spin glass phase in Fe 1 + y Te 1 – x Se x

The iron-chalcogenide superconductor FeTe 1– x Se x displays a variety of exotic features distinct from iron pnictides. Although much effort has been devoted to understanding the interplay between magnetism and superconductivity near x = 0.5, the existence of a spin glass phase with short-range magnetic order in the doping range ( x ~ 0.1–0.3) has rarely been studied. Here, we use DC/AC magnetization and (quasi) elastic neutron scattering to confirm the spin-glass nature of the short-range magnetic order in a Fe 1.07 Te 0.8 Se 0.2 sample. The AC-frequency dependent spin-freezing temperature T f generates a frequency sensitivity Δ T f ( ω )/[ T f ( ω )Δlog 10 ω ] ≈ 0.028 and the description of the critical slowing down with τ = τ 0 ( T f / T SG – 1) - z v gives T SG ≈ 22 K and zv ≈ 10, comparable to that of a classical spin-glass system. We have also extended the frequency-dependent T f to the smaller time scale using energy-resolution-dependent neutron diffraction measurements, in which the T N of the short-range magnetic order increases systematically with increasing energy resolution. We find that by removing the excess iron through annealing in oxygen, the spin-freezing behavior disappears, and bulk superconductivity is realized. Thus, the excess Fe is the driving force for the formation of the spin-glass phase detrimental to bulk superconductivity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Infinitely rugged intra-cage potential energy landscape in metallic glasses caused by many-body interaction

The absence of translational symmetry in glassy materials poses a significant challenge in establishing effective structure-property relationships in real space. Consequently, the potential energy landscape (PEL) in phase space is widely utilized to comprehend the complex phenomena in glasses. The classical PEL features a two-scale profile comprising mega-basins and sub-basins, corresponding to α-relaxations (e.g. glass transition) and β-relaxations (e.g. local cage-breaking atomic rearrangements), respectively. Recent studies, however, reveal that sub-basins are not smooth and contain finer structures, the origins of which remain elusive. Here we probe the smoothness of sub-basin bottoms in glasses' PEL by introducing small intra-cage cyclic loading and then measuring the net changes in atomic-level stresses. Compared to glasses with pair interaction, glasses with many-body interaction exhibit orders-of-magnitude larger and loading-dependent stress changes even before the first cage-breaking event takes place, which reflect much more feature-rich sub-basins. We further demonstrate this stark contrast stems from the spatial distribution of individual atom's constraining force field. Specifically, at vanishing perturbations, many-body interactions disrupt the positive-definite synchrony in energy variations of the perturbed atom and the whole system, causing inherently less confined atomic responses and infinitely rugged sub-basins. The implications of these findings for the selective addition or removal of fine structures in the PEL and the subsequent tuning of glassy materials' responses to external stimuli are also explored.

36 MATERIALS SCIENCE↗
DOE OSTI2024

NSTXU Diagnostic Disruption Dynamic Loading Represented by Response Spectra

This article presents the results of transient dynamic simulations of loads due to disruption eddy currents on the NSTXU vacuum vessel. Dynamic loading at diagnostic mounting locations is expressed as response spectra derived from the time history results of the dynamic structural simulations of a variety of disruption scenarios. The disruption simulations draw on a history of the project assessments of worst case disruptions for specific components. Major efforts to assess disruption loading have included the vacuum vessel which is the major structural support for the machine, as well as the passive plates (PPs), high harmonic fast wave (HHFW) antenna, and centerstack casing. Each one of these efforts included transient electromagnetic simulations producing time-dependent eddy current Lorentz loads (and in some cases halo loads) which then were applied to time-dependent structural dynamic analyses intended to obtain the proper dynamic amplification factors. In some instances, the EM model and structural model were identical allowing direct transfer of EM forces to the structural model. In other cases, the EM and structural model were not identical and the vector potential (VP) transfer method was used. The results files from these analyses were available (or re-run) to post process in ANSYS Classic time history postprocessor. In conclusion, the ANSYS command is used to create response spectra from time history data at desired points on the vessel.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Exciting DeePMD: Learning excited-state energies, forces, and non-adiabatic couplings

We extend the DeePMD neural network architecture to predict electronic structure properties necessary to perform non-adiabatic dynamics simulations. While learning the excited state energies and forces follows a straightforward extension of the DeePMD approach for ground-state energies and forces, how to learn the map between the non-adiabatic coupling vectors (NACV) and the local chemical environment descriptors of DeePMD is less trivial. Most implementations of machine-learning-based non-adiabatic dynamics inherently approximate the NACVs, with an underlying assumption that the energy-difference-scaled NACVs are conservative fields. We overcome this approximation, implementing the method recently introduced by Richardson [J. Chem. Phys. 158, 011102 (2023)], which learns the symmetric dyad of the energy-difference-scaled NACV. Furthermore, the efficiency and accuracy of our neural network architecture are demonstrated through the example of the methaniminium cation CH 2 NH 2 + .

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

Effect of artificial viscosity on shocked particle-laden flows for staggered grid Lagrangian methods

Abstract Shocked particle-laden flows are important to many natural and industrial processes. When simulating these systems, artificial viscosity is often required to prevent numerical artifacts, such as ringing, from arising in the pressure and density fields. The linear and quadratic coefficients of the artificial viscosity determine the amount of smoothing that occurs in these fields. For particle-laden flows, however, many of the fluid–particle interaction forces, for example, the pressure gradient force and unsteady forces, depend on gradients in the fluid fields. Furthermore, while the shock passes over a particle, these forces can be more dominant than drag. This means that the artificial viscosity coefficients affect how a particle and fluid interact when simulating shocked particle systems. Here this effect is investigated for isolated particles and for a particle curtain using a staggered grid Lagrangian approach. The artificial viscosity coefficients have a significant impact on the maximum force that a fluid imparts to a particle, which is important for determining whether a particle will break up in response to the shock. Furthermore, it is found that the density ratio between the particle and the fluid is important in determining whether the artificial viscosity coefficients have a significant impact on the particle’s motion.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Effective Field Theory for Extreme Mass Ratio Binaries

We derive an effective field theory describing a pair of gravitationally interacting point particles in an expansion in their mass ratio, also known as the self-force (SF) expansion. The 0SF dynamics are trivially obtained to all orders in Newton’s constant by the geodesic motion of the light body in a Schwarzschild background encoding the gravitational field of the heavy body. The corrections at 1SF and higher are generated by perturbations about this configuration—that is, the geodesic deviation of the light body and the fluctuation graviton—but crucially supplemented by an operator describing the recoil of the heavy body as it interacts with the smaller companion. Using this formalism we compute new results at third post-Minkowskian order for the conservative dynamics of a system of gravitationally interacting massive particles coupled to a set of additional scalar and vector fields.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Multiscale Modeling Meets Machine Learning: What Can We Learn?

Machine learning is increasingly recognized as a promising technology in the biological, biomedical, and behavioral sciences. There can be no argument that this technique is incredibly successful in image recognition with immediate applications in diagnostics including electrophysiology, radiology, or pathology, where we have access to massive amounts of annotated data. However, machine learning often performs poorly in prognosis, especially when dealing with sparse data. This is a field where classical physics-based simulation seems to remain irreplaceable. In this review, we identify areas in the biomedical sciences where machine learning and multiscale modeling can mutually benefit from one another: Machine learning can integrate physics-based knowledge in the form of governing equations, boundary conditions, or constraints to manage ill-posted problems and robustly handle sparse and noisy data; multiscale modeling can integrate machine learn- ing to create surrogate models, identify system dynamics and parameters, analyze sensitivities, and quantify uncertainty to bridge the scales and understand the emergence of function. With a view towards applications in the life sciences, we discuss the state of the art of combining machine learning and multiscale modeling, identify applications and opportunities, raise open questions, and address potential challenges and limitations. We anticipate that it will stimulate discussion within the community of computational mechanics and reach out to other disciplines including mathematics, statistics, computer science, artificial intelligence, biomedicine, systems biology, and precision medicine to join forces towards creating robust and efficient models for biological systems.

machine learning, multiscale modeling, physics-bas↗
DOE OSTI2022

How do spherical black holes grow monopole hair?

Black holes in certain modified gravity theories that contain a scalar field coupled to curvature invariants are known to possess (monopole) scalar hair while non-black-hole spacetimes (like neutron stars) do not. Therefore, as a neutron star collapses to a black hole, scalar hair must grow until it settles to the stationary black hole solution with (monopole) hair. In this paper, we study this process in detail and show that the growth of scalar hair is tied to the appearance and growth of the event horizon (before an apparent horizon forms), which forces scalar modes that would otherwise (in the future) become divergent to be radiated away. We prove this result rigorously in general first for a large class of modified theories, and then we exemplify the results by studying the temporal evolution of the scalar field in scalar Gauss-Bonnet gravity in two backgrounds: (i) a collapsing Oppenheimer-Snyder background, and (ii) a collapsing neutron star background. In case (i), we find an exact scalar field solution analytically, while in case (ii) we solve for the temporal evolution of the scalar field numerically, with both cases supporting the conclusion presented above. Thus, our results suggest that the emission of a burst of scalar field radiation is a necessary condition for black hole formation in a large class of modified theories of gravity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Heavy-Duty Vehicle Air Drag Coefficient Estimation: From an Algebraic Perspective

When a heavy-duty vehicle (HDV) operates at the nominal highway speed, over two-thirds of its total resistive force comes from the air drag, contributing to more than half of its fuel consumption. One effective countermeasure to reduce the fuel consumption of HDVs is platooning, which employs connectivity and automated driving technologies to link two or more HDVs in convoy. Platooning allows HDVs to drive closer together and yields improved fuel economy and less CO2 emission thanks to the reduced air drag. Maximizing the energy benefits of an HDV platoon requires quantifying the drag interaction between vehicles. In practice, modeling the drag reduction in a platoon boils down to identifying the relationship between the air drag coefficient C d and the inter-vehicle distance d. Existing approaches to identify C d (d) include vehicle field tests, wind tunnel experiments, and computational fluid dynamics simulation, which can howbeit be time-consuming and cost prohibitive. In contrast, this paper proposes an algebraic approach, which relies on onboard-measurable variables, to estimate the air drag coefficient of an HDV in a platoon. Its algebraic nature avoids the classical persistence of excitation condition for parameter identification and can yield the identified parameter almost instantaneously. Simulation results demonstrate its effectiveness and the improved estimation speed over a recursive least squares identifier.

Wang, Zejiang↗
DOE OSTI2025

Geometric Phase in Anisotropic Kepler Problem: Perspective for Realization in Rydberg Atoms

We predict a gyroscopic effect that can be demonstrated with Rydberg atoms following the dynamics of a Kepler Hamiltonian with an additional uniaxial anisotropy induced by optical ponderomotive force. This effect is analogous to the rotation of the Foucault pendulum in response to the Earth’s rotation. Furthermore, we argue that in Rydberg states with a large principal quantum number a similar geometric angle can be generated by mechanical rotations of an atomic-optical setup on timescales between 1 μ⁢s and 1 ms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Horizon radiation reaction forces

Using Effective Field Theory (EFT) methods, we compute the effects of horizon dissipation on the gravitational interactions of relativistic binary black hole systems. We assume that the dynamics is perturbative, i.e it admits an expansion in powers of Newton’s constant (post-Minkowskian, or PM, approximation). As applications, we compute corrections to the scattering angle in a black hole collision due to dissipative effects to leading PM order, as well as the post-Newtonian (PN) corrections to the equations of motion of binary black holes in non-relativistic orbits, which represents the leading order finite size effect in the equations of motion. The methods developed here are also applicable to the case of more general compact objects, eg. neutron stars, where the magnitude of the dissipative effects depends on non-gravitational physics (e.g, the equation of state for nuclear matter).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Chalcogenide perovskite BaZrS 3 thin-film electronic and optoelectronic devices by low temperature processing

Owing to its superior visible light absorption and high chemical stability, chalcogenide perovskite barium zirconium sulfide (BaZrS 3 ) has attracted significant attention in the past few years as a potential alternative to hybrid halide perovskites for optoelectronics. However, the high processing temperatures of BaZrS 3 thin films at above 1000 °C severely limits their potential for device applications. Herein, we report the synthesis of BaZrS 3 thin films at temperatures as low as 500 °C, by changing the chemical reaction pathway. The single phase BaZrS 3 thin film was confirmed by X-ray diffraction and Raman spectroscopy. Atomic force microscopy and scanning electron microscopy show that crystalline size and surface roughness were consistently reduced with decreasing annealing temperature. The lower temperatures further eliminate sulfur vacancies and carbon contaminations associated with high temperature processing. The ability to synthesize chalcogenide perovskite thin films at lower temperatures removes a major hurdle for their device fabrication. The photodetectors demonstrate fast response and an on/off ratio of 80. Finally, the fabricated field effect transistors show an ambipolar behavior with electron and hole mobilities of 16.8 cm 2 /Vs and 2.6 cm 2 /Vs, respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Unsteady aerodynamics of large-scale floating offshore wind turbines in surge motion

Unsteady aerodynamic loads significantly influence the design and wake flow field of floating offshore wind turbines, especially due to wave- or vibration-induced tower top motions triggering various unsteady phenomena. Recent studies show that increasing turbine sizes amplify unsteady aerodynamic effects, as their impact typically grows with rotor diameter. This work combines recent findings from experiments and simulations on model-scale FOWT aerodynamics with new numerical analyses of large-scale rotors, providing a comprehensive understanding of unsteady phenomena occurrence and impact. Numerical analyses of the IEA 15-MW and 22-MW rotors undergoing surge motions characterise the combined influence of motion-induced unsteady phenomena on rotor thrust. Results indicate that unsteady effects can reduce thrust force variations by up to 40% at realistic surge periods. These findings contrast with prior model-scale rotor investigations, attributed to the specialised design of the model rotors. Comparisons between numerical methods - the dynamic blade element momentum method in OpenFAST and free vortex wake modules in panMARE and OpenFAST - reveal persistent differences in thrust predictions under both idealised and realistic conditions. This highlights that classical blade element momentum approaches require enhancement to accurately capture unsteady loads on large-scale floating offshore wind turbines at low wind speeds.

16 TIDAL AND WAVE POWER↗
DOE OSTI2024

Quantum Thermodynamics of Nonequilibrium Processes in Lattice Gauge Theories

A key objective in nuclear and high-energy physics is to describe nonequilibrium dynamics of matter, e.g., in the early Universe and in particle colliders, starting from the standard model of particle physics. Classical computing methods, via the framework of lattice gauge theory, have experienced limited success in this mission. Quantum simulation of lattice gauge theories holds promise for overcoming computational limitations. Because of local constraints (Gauss’s laws), lattice gauge theories have an intricate Hilbert-space structure. This structure complicates the definition of thermodynamic properties of systems coupled to reservoirs during equilibrium and nonequilibrium processes. We show how to define thermodynamic quantities such as work and heat using strong-coupling thermodynamics, a framework that has recently burgeoned within the field of quantum thermodynamics. Our definitions suit instantaneous quenches, simple nonequilibrium processes undertaken in quantum simulators. To illustrate our framework, we compute the work and heat exchanged during a quench in a Z 2 lattice gauge theory coupled to matter in 1+1 dimensions. Here, the thermodynamic quantities, as functions of the quench parameter, evidence a phase transition. For general thermal states, we derive a simple relation between a quantum many-body system’s entanglement Hamiltonian, measurable with quantum-information-processing tools, and the Hamiltonian of mean force, used to define strong-coupling thermodynamic quantities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Competing conduction mechanisms in high performance carbon nanotube fibers

The performance of carbon nanotube (CNT) cables, a contender for copper-wire replacement, is tied to its metallic and semi-conducting-like conductivity responses with temperature; the origin of the semi-conducting-like response however is an underappreciated incongruity in literature. With controlled aspect-ratio and doping-degree, over 61 unique cryogenic experiments including anisotropy and Hall measurements, CNT cable performance is explored at extreme temperatures (65 mK) and magnetic-fields (60 T). A semi-conducting-like conductivity response with temperature becomes temperature-independent approaching absolute-zero, uniquely demonstrating for the first time the necessity of heterogeneous fluctuation induced tunneling; complete de-doping leads to localized hopping, contrasting graphite's pure metallic-like response. High-field magneto-resistance (including novel +22 % longitudinal magneto-resistance near room-temperature) is analyzed with hopping and classical two-band models, both yielding a similar parameter useful for conductor development. Varying field-orientation angle uncovers significant two- and four-fold symmetries that are shown to be from Aharonov-Bohm-like corrections to the curvature-induced bandgap, a first for macroscale CNT fibers. Tight-binding calculations using Green's Function formalism model the largest, coherent transport to-date in commensurate CNT bundles in magnetic-field, revealing non-uniform transmission across bundle cross-sections with doping restoring uniformity; independent of doping, transport in bundle-junction-bundle systems are predominantly from CNTs adjacent to the other bundle—demonstrating that smaller bundles are more efficient for electronic transport. The final impact is predicting the ultimate conductivity of heterogeneous CNT cables using temperature and field-dependent transport, surpassing conductivity of traditional metals.

36 MATERIALS SCIENCE↗