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Results for “field theoretic simulation”

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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Scaling Field-Theoretic Simulation for Multicomponent Mixtures with Neural Operators

Multicomponent polymer mixtures are ubiquitous in biological self-organization but are notoriously difficult to study computationally. Plagued by both slow single molecule relaxation times and slow equilibration within dense mixtures, molecular dynamics simulations are typically infeasible at the spatial scales required to study the stability of mesophase structure. Polymer field theories offer an attractive alternative, but analytical calculations are only tractable for mean-field theories and nearby perturbations, constraints that become especially problematic for fluctuation-induced effects such as coacervation. Here, we show that a recently developed technique for obtaining numerical solutions to partial differential equations based on operator learning, neural operators, lends itself to a highly scalable training strategy by parallelizing per-species operator maps. We illustrate the efficacy of our approach on six-component mixtures with randomly selected compositions and that it significantly outperforms the state-of-the-art pseudospectral integrators for field-theoretic simulations, especially as polymer lengths become long.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Microstructural pattern formation during liquid metal dealloying: Phase-field simulations and theoretical analyses

In recent years, liquid metal dealloying has emerged as a promising material processing method to generate micro- and nanoscale bicontinuous or porous structures. Most previous studies focused on the experimental characterization of the dealloying process and on the properties of the dealloyed materials, leaving the theoretical study incomplete to fully understand the fundamental mechanisms of the liquid metal dealloying process. In this paper, we use theoretical models and phase-field simulations to clarify the kinetics and pattern formation during liquid metal dealloying. Our investigation starts from a theoretical analysis of the 1D dissolution of a binary precursor alloy, which reveals that the 1D dissolution process involves two regimes. In the first regime, due to the low solubility of one of the elements in the melt, it accumulates at the solid-liquid interface, which reduces the dissolution kinetics. In the second regime, the interface kinetics reaches a stationary regime where both elements of the precursor alloy dissolve into the melt. Previous works revealed that in the early dealloying stage, the dealloying front is destabilized by an interfacial spinodal decomposition, which triggers the formation of interconnected ligaments. Here we extend this line of work by proposing a linear stability analysis able to predict the initial length scale of the ligaments formed in the initial stage of the dealloying. Combining this analysis with the 1D dissolution model proposed here enables us to better understand the initial conditions (composition of the precursor alloy and the melt) leading to a planar dissolution without interface destabilization. Finally, we report a strong influence of solid-state diffusion on dealloying. Although the solid-state diffusivity is four to five orders of magnitude smaller than in the liquid phase, it is found to affect both dissolution kinetics and ligament morphologies.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Electrostatic Interactions Control the Nanostructure of Conjugated Polyelectrolyte–Polymeric Ionic Liquid Blends

Polyelectrolyte complexation offers unique opportunities to compatibilize polymers with very different backbone chemistries and to control the morphology of the resulting blend via electrostatic manipulation. In this study, we demonstrate the ability to formulate homogeneous complexes of a conjugated polyelectrolyte with a polymeric ionic liquid, utilizing the electrostatic attraction among their oppositely charged side chains. Variation of electrostatic parameters, such as counterion concentration or polymer charge fraction, tunes the morphology of these polymer complexes from homogeneously disordered blend to weakly structured microemulsion where the local ordering arises from backbone-immiscibility-induced microphase segregation. Our experimental observations are in qualitative agreement with both field-theoretic simulation and random-phase approximation calculations. Simulated morphology snapshots suggest and experimental evidence also indicates that the microphase-segregated complex likely takes on a cocontinuous microemulsion structure. Our findings show that ionic interactions are an effective pathway to compatibilize polymers at macroscopic length scales while achieving controlled nanostructures in these ionic blends. Such systems have great potential for engineering the nanostructure of polymers to tailor applications such as nanofiltration, catalysis, and energy storage, where local ordering can enhance the physical properties of an otherwise macroscopically homogeneous structure.

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

Flux-Closure Domain Structures in Ferroelectric K 0.5 Na 0.5 NbO 3 Thin Films

Topological domain structures in ferroelectric materials have garnered increasing attention due to their intriguing physical properties and promising applications. While most existing topological structures in ferroelectric perovskite oxides originate from tetragonal or rhombohedral bulk phases, much less is understood about their counterparts in orthorhombic ferroelectrics. Here, in this work, we employ ferroelectric K 0.5 Na 0.5 NbO 3 (KNN) thin films as a model system and leverage phase-field simulations to theoretically predict the static structures and dynamic behaviors of three types of flux-closure domain configurations: in-plane (Type-I), out-of-plane (Type-II), and superdomain (Type-III) flux-closure structures. We systematically investigate the effects of finite size, misfit strains, and electrical boundary conditions on the formation and switching of these topological structures. For the Type-I structure, size reduction or small misfit strain facilitates a transition of the flux-closure pattern to polar vortices. Type-II structures emerge under open-circuit electrical boundary conditions of the film, forming at the junctions of specific domain walls with the film surface or the film–substrate interface. The formation mechanisms of these two flux-closure structures are rationalized from an energy perspective. We demonstrated switching capabilities of Type-II and Type-III structures by obtaining polarization–electric field hysteresis loops. Our simulations also reveal a reversible electric-field-induced transition between the orthorhombic and rhombohedral ferroelectric phases with a checkerboard domain pattern, during which the integrity of the flux-closure structure is preserved. These findings provide theoretical insights and practical guidance for identifying and manipulating topological structures in low-symmetry ferroelectrics, paving the way for developing energy-efficient microelectronic devices based on topological structures.

P-E loop↗
DOE OSTI2023

Emergence of a Spin Microemulsion in Spin-Orbit Coupled Bose-Einstein Condensates

We report the first numerical prediction of a “spin microemulsion”—a phase with undulating spin domains resembling classical bicontinuous oil-water-surfactant emulsions—in two-dimensional systems of spinor Bose-Einstein condensates with isotropic Rashba spin-orbit coupling. Using field-theoretic numerical simulations, we investigated the melting of a low-temperature stripe phase with supersolid character and find that the stripes lose their superfluidity at elevated temperature and undergo a Kosterlitz-Thouless-like transition into a spin microemulsion. Momentum distribution calculations highlight a thermally broadened occupation of the Rashba circle of low-energy states with macroscopic and isotropic occupation around the ring. Here, we provide a finite-temperature phase diagram that positions the emulsion as an intermediate, structured isotropic phase with residual quantum character before transitioning at higher temperature into a structureless normal fluid.

Finite temperature field theory↗
DOE OSTI2026

Light storage, retrieval, and controllable interference in an atomic tripod system

Highly efficient quantum memories are essential for advancing quantum information processing technologies, including scalable quantum computing and quantum networks. We experimentally demonstrate a light storage and retrieval protocol in a tripod system using an ensemble of laser-cooled 87 Rb atoms. The tripod system, which consists of three ground states and an excited state, offers rich dynamics: its use to coherently store and retrieve a weak probe pulse in the 87 Rb 𝐹 = 1 ground-state manifold leads to the interference of two spin-wave excitations during storage time that translate to an interference in the peak intensity of the retrieved probe pulse. Our work shows that these interferences, which manifest when varying the pulse sequence or energy level structure, can be controlled experimentally by varying the storage time, optical phase, and magnetic field strength. Theoretical simulations exhibit excellent agreement with the experimental results. In conclusion, this work demonstrates the rich dynamics and versatile capabilities of atomic tripod systems for light storage and retrieval, with key advantages over conventional Λ systems, highlighting the potential of atomic tripod systems for applications in quantum information processing, quantum synchronization, and atomic memory protocols.

Coherent control↗
NASA NTRS1987

Spaceborne magnetometry

Low orbit (160 km altitude) satellite magnetometry is discussed. Magnetic field simulations and theoretical analyses were performed. They suggest that at 160 km, resolution value is 10, compared to 0.6 for Magsat, and that the satellite can reveal significant information on crustal tectonics. Vector and scalar magnetometers should be carried.

Taylor, P. T.↗
NASA NTRS1974

Thermal relaxation of a two-dimensional plasma in a d.c. magnetic field. I - Theory. II - Numerical simulation

Theoretical considerations relevant to the rate of thermal relaxation of a two-dimensional plasma in a strong uniform dc magnetic field are developed. The Vahala-Montgomery (1971) kinetic description is completed by providing a cut-off time for the time of interaction of two particles contributing to the collision term. The kinetic equation is shown to predict that thermal relaxation varies as a function of defined dimensionless time.

Hsu, J.-Y.↗
NASA NTRS1973

Wind tunnel studies of Martian aeolian processes

Preliminary results are reported of an investigation which involves wind tunnel simulations, geologic field studies, theoretical model studies, and analyses of Mariner 9 imagery. Threshold speed experiments were conducted for particles ranging in specific gravity from 1.3 to 11.35 and diameter from 10.2 micron to 1290 micron to verify and better define Bagnold's (1941) expressions for grain movement, particularly for low particle Reynolds numbers and to study the effects of aerodynamic lift and surface roughness. Wind tunnel simulations were conducted to determine the flow field over raised rim craters and associated zones of deposition and erosion. A horseshoe vortex forms around the crater, resulting in two axial velocity maxima in the lee of the crater which cause a zone of preferential erosion in the wake of the crater. Reverse flow direction occurs on the floor of the crater. The result is a distinct pattern of erosion and deposition which is similar to some martian craters and which indicates that some dark zones around Martian craters are erosional and some light zones are depositional.

Greeley, R.↗
NASA NTRS1974

Wind tunnel studies of Martian aeolian processes

In order to determine the nature of Martian aeolian processes, an investigation is in progress which involves wind tunnel simulations, geologic field studies, theoretical model studies, and analyses of Mariner 9 imagery; this report presents the preliminary results. Threshold speed experiments were conducted for particles ranging in relative density from 1.3 to 11.35 and diameter from 10.2 to 1290 microns to verify and better define Bagnold's (1941) expression for grain movement, particularly for low particle Reynolds numbers and to study the effects of aerodynamic lift and surface roughness. Wind tunnel simulations were conducted to determine the flow field over raised rim craters and associated zones of deposition and erosion.

Greeley, R.↗
NASA NTRS1989

Microwave remote sensing and radar polarization signatures of natural fields

Theoretical models developed for simulation of microwave remote sensing of the Earth surface from airborne/spaceborne sensors are described. Theoretical model calculations were performed and the results were compared with data of field measurements. Data studied included polarimetric images at the frequencies of P band, L band, and C band, acquired with airborne polarimeters over a agricultural field test site. Radar polarization signatures from bare soil surfaces and from tree covered fields were obtained from the data. The models developed in this report include: (1) Small perturbation model of wave scatterings from randomly rough surfaces, (2) Physical optics model, (3) Geometrical optics model, and (4) Electromagnetic wave scattering from dielectric cylinders of finite lengths, which replace the trees and branches in the modeling of tree covered field. Additionally, a three-layer emissivity model for passive sensing of a vegetation covered soil surface is also developed. The effects of surface roughness, soil moisture contents, and tree parameters on the polarization signatures were investigated.

Mo, Tsan↗
NASA NTRS1982

Wave spectra of a shoaling wave field: A comparison of experimental and simulated results

Wave profile measurements made from an aircraft crossing the North Carolina continental shelf after passage of Tropical Storm Amy in 1975 are used to compute a series of wave energy spectra for comparison with simulated spectra. Results indicate that the observed wave field experiences refraction and shoaling effects causing statistically significant changes in the spectral density levels. A modeling technique is used to simulate the spectral density levels. Total energy levels of the simulated spectra are within 20 percent of those of the observed wave field. The results represent a successful attempt to theoretically simulate, at oceanic scales, the decay of a wave field which contains significant wave energies from deepwater through shoaling conditions.

Morris, W. D.↗
NASA NTRS1975

Analytical simulation of the far-field jet noise and the unsteady jet flow-field by a model of periodic shedding of vortex ring from the jet exit

The construction of a theoretical flow field due to shedding of vortex rings, the identification of the controlling parameters, and the determination of whether the theoretical model successfully simulated the unsteady pressure field near jet (and consequently the far field noise) was studied. The basic parameters contained in the analytic solutions were the epoch at which a vortex ring was shed near the jet exit and the eddy viscosity coefficient. These parameters were identified from the experimental data for the real-time pressure and from the spread of the mixing layer of the jet. Results of the theoretical analysis show good qualitative agreement with the experimental data.

Liu, C. H.↗
DOE OSTI2022

The effect of elastic anisotropy on the symmetry selection of irradiation-induced void superlattices in cubic metals

We report self-organized microstructures and patterns have been widely observed in non-equilibrium physical systems. In particular, irradiation in metals creates far-from-equilibrium environments, in which the competing dynamics of defect production and annihilation can lead to unique self-organized superlattice structures, e.g., void and gas bubble superlattices. From a physical point of view, the superlattice structures are dictated by the intrinsic symmetry breaking in the metals, i.e., anisotropy caused by the breaking of continuous rotational symmetry. In the literature, two distinctive anisotropies, elastic anisotropy and diffusion anisotropy of interstitials, have been proposed to be the origins of superlattice formation. However, it is still unclear which anisotropy dominates the symmetry selection of superlattice structures. In this paper, we study elastic anisotropy and its effect on the symmetry of void superlattices. By using theoretical analyses and phase field simulations, we show that elastic anisotropy in cubic metals can lead to either face-centered cubic or simple cubic superlattices depending on the Zener anisotropy ratio. The superlattices formed under this elastic anisotropy mechanism must form under the influence of spinodal decomposition, as the mechanism requires perturbations in the vacancy concentration field to develop into spatially-static concentration waves. We compare to existing work on symmetry selection in superlattices via diffusion anisotropy and to experimental observations, and we suggest that concentration wave development under the influence of elastic anisotropy is not the mechanism for symmetry selection during the formation of irradiation-induced void superlattices, but that diffusion anisotropy could be the dominant mechanism.

36 MATERIALS SCIENCE↗
DOE OSTI2025

2024 Second Half Semi Annual Report: Modeling plasticity-mediated flow in metals with pressurized cavities

The objective is to better predict the bulk-scale mechanical behavior of porous metals that have over pressurized cavities (e.g., irradiated metals with helium bubbles) by quantifying the complex coupling among cavity aspects (e.g., size distribution, inhomogeneous overpressure values, spatial arrangement) and metal properties (e.g., rate-dependency, crystallographic lattice). This requires up-scaling local mechanical fields from the single crystal scale and will be accomplished using a homogenization approach that combines full-field numerical simulations, analytical formalisms, and physics-informed machine learning to produce symbolically-defined constitutive equations (e.g., gauge functions). These equations will satisfy the objective because they enable computationally efficient predictions that approach the accuracy of computationally expensive full-field numerical simulations, abide by theoretical requirements (e.g., conservation of energy, work conjugacy), and retain the transparency of analytical models.

36 MATERIALS SCIENCE↗
NASA NTRS2019

Ion Thruster Produced Roll Torque

Disturbances to the ion engine’s thrust vector will cause a spacecraft to spin about its axis if left unmanaged. Spin about the yaw and pitch axis can be easily handled by a gimbal with enough authority. Spin about the roll axis however must be handled by additional thrusters or reaction wheels. In order to capitalize on the high efficiency of their thrusters, missions utilizing electric propulsion as primary propulsion generally include long periods of thrusting (several years). It is necessary to quantify and understand the ion thruster produced roll torque because it will define the amount of chemical propellant that must be carried or the lifetime and quantity of momentum wheels required for the mission. The roll torque produced by the NEXT ion thruster is analyzed through a combination of theoretical calculations and magnetic field simulations. Experimental techniques for measuring roll torque and past flight data are also discussed.

Arthur, Neil A.↗
NASA NTRS2019

Ion Thruster Produced Roll Torque

Disturbances to the ion engine's thrust vector will cause a spacecraft to spin about its axis if left unmanaged. Spin about the yaw and pitch axis can be easily handled by a gimbal with enough authority. Spin about the roll axis however must be handled by additional thrusters or reaction wheels. In order to capitalize on the high efficiency of their thrusters, missions utilizing electric propulsion as primary propulsion generally include long periods of thrusting (several years). It is necessary to quantify and understand the ion thruster produced roll torque because it will define the amount of chemical propellant that must be carried or the lifetime and quantity of momentum wheels required for the mission. The roll torque produced by the NEXT ion thruster is analyzed through a combination of theoretical calculations and magnetic field simulations. Experimental techniques for measuring roll torque and past flight data are also discussed.

Arthur, Neil A.↗
NASA NTRS2020

Ion Thruster Produced Roll Torque

Disturbances to the ion engine’s thrust vector will cause a spacecraft to spin about its axis if left unmanaged. Spin about the yaw and pitch axes can be easily handled by a gimbal with enough authority. Spin about the roll axis, however, must be handled by additional thrusters or reaction wheels. In order to capitalize on the high efficiency of their thrusters, missions utilizing electric propulsion as primary propulsion generally include long periods of thrusting (several years). It is necessary to quantify and understand the ion thruster produced roll torque because it will define the amount of chemical propellant that must be carried or the lifetime and quantity of momentum wheels required for the mission. The roll torque produced by the NASA’s Evolutionary Xenon Thruster (NEXT) ion thruster is analyzed through a combination of theoretical calculations and magnetic field simulations. Experimental techniques for measuring roll torque and past flight data are also discussed.

Neil A Arthur↗