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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Improved honeycomb and hyperhoneycomb lattice Hamiltonians for quantum simulations of non-Abelian gauge theories

Improved Kogut-Susskind Hamiltonians for quantum simulations of non-Abelian Yang-Mills gauge theories are developed for honeycomb (2+1⁢D) and hyperhoneycomb (3+1⁢D) spatial tessellations. This is motivated by the desire to identify lattices for quantum simulations that involve only 3-link vertices among the gauge field group spaces in order to reduce the complexity in applications of the plaquette operator. For the honeycomb lattice, we derive a classically 𝒪⁡(𝑏 2 )-improved Hamiltonian, with 𝑏 being the lattice spacing. Tadpole improvement via the mean-field value of the plaquette operator is used to provide the corresponding quantum improvements. We have identified the (nonchiral) hyperhoneycomb as a candidate spatial tessellation for 3+1⁢D quantum simulations of gauge theories, and determined the associated 𝒪⁡(𝑏)-improved Hamiltonian.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Electrochemical Degradation of Pt 3 Co Nanoparticles Investigated by Off-Lattice Kinetic Monte Carlo Simulations with Machine-Learned Potentials

In fuel cell applications, the durability of catalysts is critical for large-scale industrial implementation. However, limited synthesis controllability and spectroscopic resolution impede a comprehensive understanding of degradation mechanisms at the atomic level. In this study, we develop a machine-learned potential (MLP) to simulate the degradation processes for Pt3Co nanoparticles. The precision of MLP is determined to be comparable to that of density functional theory calculations. Using off-lattice kinetic Monte Carlo simulations with MLP, we successfully replicate established experimental trends and offer a logical resolution to ongoing debates regarding atomic orderings. Based on the simulation results, we suggest design principles for Pt3Co nanoparticles that combine high activity and durability. Finally, we validate the wide applicability of our method by successfully applying it to Pt3Ni and Pt3Co0.5Ni0.5 nanoparticles. The research serves as a guideline for developing MLPs for alloy electrochemical catalysts and lays the foundation for designing more durable and active fuel-cell catalysts.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Energy-Resolved Information Scrambling in Energy-Space Lattices

Here, weakly interacting Fermi gases simulate spin lattices in energy space, offering a rich platform for investigating information spreading and spin coherence in a large many-body quantum system. We show that the collective spin vector can be determined as a function of energy from the measured spin density, enabling general energy-space resolved protocols. We measure an out-of-time-order correlation function in this system and observe the energy dependence of the many-body coherence.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Single- and two-particle finite size effects in interacting lattice systems

Simulations of extended quantum systems are typically performed by extrapolating results of a sequence of finite-system-size simulations to the thermodynamic limit. In the quantum Monte Carlo community, twist-averaging was pioneered as an efficient strategy to eliminate one-body finite size effects. In the dynamical mean field community, cluster generalizations of the dynamical mean field theory were formulated to study systems with nonlocal correlations. In this work, we put the twist-averaging and the dynamical cluster approximation variant of the dynamical mean field theory onto equal footing, discuss commonalities and differences, and compare results from both techniques to the standard periodic boundary technique. At the example of Hubbard-type models with local, short-range and Yukawa-like longer range interactions we show that all methods converge to the same limit, but that the convergence speed differs in practice. We show that embedding theories are an effective tool for managing both one-body and two-body finite size effects, in particular if interactions are averaged over twist angles.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Adaptive tau-leaping methods for microscopic-lattice kinetic Monte Carlo simulations

Traditional Kinetic Monte Carlo (KMC) approaches, rooted in Gillespie’s stochastic simulation algorithm, become computationally demanding in systems with a large range of timescales. The goal of this work is to propose and study new adaptive lattice-KMC time integration strategies for spatially non-uniform systems. To that end, two novel adaptive tau-leaping methods and their corresponding time integration strategies are developed based on the idea of the “n-fold” direct KMC method. These strategies allow for the simultaneous execution of multiple reactions, advancing time by adaptively selected coarse increments. We present numerical experiments comparing the proposed methods with existing approaches in a catalytic surface kinetics application involving ammonia decomposition.

Bimolecular reactions↗
DOE OSTI2024

Scalable, ab initio protocol for quantum simulating SU($N$)×U(1) Lattice Gauge Theories

We propose a protocol for the scalable quantum simulation of SU(N)×U(1) lattice gauge theories with alkaline-earth like atoms in optical lattices in both one- and two-dimensional systems. The protocol exploits the combination of naturally occurring SU(N) pseudo-spin symmetry and strong inter-orbital interactions that is unique to such atomic species. A detailed ab initio study of the microscopic dynamics shows how gauge invariance emerges in an accessible parameter regime, and allows us to identify the main challenges in the simulation of such theories. We provide quantitative results about the requirements in terms of experimental stability in relation to observing gauge invariant dynamics, a key element for a deeper analysis on the functioning of such class of theories in both quantum simulators and computers.

Physics↗
DOE OSTI2020

Superfluid condensate fraction and pairing wave function of the unitary Fermi gas

The unitary Fermi gas is a many-body system of two-component fermions with zero-range interactions tuned to infinite scattering length. Despite much activity and interest in unitary Fermi gas and its universal properties, there have been great difficulties in performing accurate calculations of the superfluid condensate fraction and pairing wave function. In this paper, we present auxiliary-field lattice Monte Carlo simulations using a lattice interaction which accelerates the approach to the continuum limit, thereby allowing for robust calculations of these difficult observables. As a benchmark test, we compute the ground-state energy of 33 spin-up and 33 spin-down particles. As a fraction of the free Fermi gas energy $E_{\text{FG}}$, we find $E_0/E_{\text{FG}}$ = 0.369(2), 0.372(2), using two different definitions of the finite-system energy ratio, in agreement with the latest theoretical and experimental results. We then determine the condensate fraction by measuring off-diagonal long-range order in the two-body density matrix. We find that the fraction of condensed pairs is α = 0.43(2). Further, we also extract the pairing wave function and find the pair correlation length to be $ζ_pk_F$ = 1.8(3)ℏ, where $k_F$ is the Fermi momentum. Provided that the simulations can be performed without severe sign oscillations, the methods we present here can be applied to superfluid neutron matter as well as more exotic $\textit{P}$-wave and $\textit{D}$-wave superfluids.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

One and Two Dimensional Quantum Lattice Algorithms for Maxwell Equations in Inhomogeneous Scalar Dielectric Media. II: Simulations

Long time quantum lattice algorithm (QLA) simulations are performed for the mul- tiple reflection-transmission of an initial electromagnetic pulse propagating normally to a boundary layer region joining two media of different refractive index. For these one dimensional (1D) sim- ulations, there is excellent agreement between x-, y- and z- representations, as well as very good agreement with nearly all the standard plane wave boundary condition results for reflection and transmission off a dielectric discontinuity. In the QLA simulation, no boundary conditions are im- posed at the continuous, but sharply increasing, dielectic boundary layers. Two dimensional (2D) QLA scattering simulations in the x-z plane are performed for an electromagnetic pulse interacting with a conical dielectric obstacle for the 8-16 qubit model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Dynamic Carrier Modulation via Nonlinear Acoustoelectric Transport in van der Waals Heterostructures

Dynamically manipulating carriers in van der Waals heterostructures could enable solid-state quantum simulators with tunable lattice parameters. A key requirement is the formation of deep potential wells to reliably trap excitations. Here, we report the observation of nonlinear acoustoelectric transport and dynamic carrier modulation in boron nitride-encapsulated graphene devices coupled to intense surface acoustic waves (SAWs) on LiNbO 3 substrates. SAWs generate strong acoustoelectric current densities ( J AE ), transitioning from linear to nonlinear regimes with increasing SAW intensity. In the nonlinear regime, periodic carrier (electrons, holes, or their mixtures) stripes emerge. Using counter-propagating SAWs, we create standing SAWs (SSAWs) to dynamically manipulate charge distributions without static gates. The saturation of J AE , attenuation transitions, and tunable resistance peaks confirms strong carrier localization. Finally, these results establish SAWs as a powerful tool for controlling carrier dynamics in two-dimensional (2D) materials, paving the way for the development of time-dependent quantum systems and acoustic lattices for quantum simulation.

2D materials↗
NASA NTRS2012

Lattice Thermal Conductivity from Atomistic Simulations: ZrB2 and HfB2

Ultra high temperature ceramics (UHTC) including ZrB2 and HfB2 have a number of properties that make them attractive for applications in extreme environments. One such property is their high thermal conductivity. Computational modeling of these materials will facilitate understanding of fundamental mechanisms, elucidate structure-property relationships, and ultimately accelerate the materials design cycle. Progress in computational modeling of UHTCs however has been limited in part due to the absence of suitable interatomic potentials. Recently, we developed Tersoff style parameterizations of such potentials for both ZrB2 and HfB2 appropriate for atomistic simulations. As an application, Green-Kubo molecular dynamics simulations were performed to evaluate the lattice thermal conductivity for single crystals of ZrB2 and HfB2. The atomic mass difference in these binary compounds leads to oscillations in the time correlation function of the heat current, in contrast to the more typical monotonic decay seen in monoatomic materials such as Silicon, for example. Results at room temperature and at elevated temperatures will be reported.

Lawson, John W.↗
NASA NTRS1991

Lattice Boltzmann model for simulation of magnetohydrodynamics

A numerical method, based on a discrete Boltzmann equation, is presented for solving the equations of magnetohydrodynamics (MHD). The algorithm provides advantages similar to the cellular automaton method in that it is local and easily adapted to parallel computing environments. Because of much lower noise levels and less stringent requirements on lattice size, the method appears to be more competitive with traditional solution methods. Examples show that the model accurately reproduces both linear and nonlinear MHD phenomena.

Chen, Shiyi↗
NASA NTRSDate not supplied

The Effect of Boundary Layer Character on Stochastic Rotor Blade Vortex Shedding Noise

This work illustrates the effect of a rotor blade’s boundary layer on the broadband LBL-VS self-noise emitted from an optimum hovering rotor through experimental and multi-fidelity computational studies. Blade surface roughness effects associated with different manufacturing techniques and the effect of adding a boundary layer trip were shown to decrease LBL-VS noise by upwards of 30 dB at the frequency of maximum emission with a slight penalty in aerodynamic performance when compared with smooth rotor blades. Low-fidelity 2-D viscous flow analysis verified the presence of laminar separation bubbles on the rotor blades which are responsible for LBL-VS noise. Three high-fidelity lattice-Boltzmann simulations were conducted with different wall-functions to predict the boundary layer character correspondent to their experimental counterpart and the resultant presence or absence of LBL-VS noise. Excellent aerodynamic and aeroacoustic agreement was seen between the lattice-Boltzmann simulations and the experimental data for the cases with surface roughness and the boundary layer trip, with the broadband noise results from the simulation with fully turbulent wall-functions diverging from the experimental results above 5 kHz. The transitional wall-function simulation which emulated the smooth experimental blades underpredicted thrust by 14% and broadband noise by a minimum of 10 dB with an accurately predicted broadband noise trend.

Christopher S Thurman↗
DOE OSTI2024

Evaluation of Thermal Scattering Law for U 3 Si 2 Using Temperature-Dependent Phonon Density of States

The thermal scattering law for uranium silicide, a candidate material for high-density nuclear fuel, was evaluated from the temperature-dependent phonon density of states obtained using the quasi-harmonic approximation. For uranium silicide model systems of various volumes near the equilibrium volume, Hellmann-Feynman forces were calculated by performing ab initio lattice dynamics simulations based on density functional theory. Subsequently, the quasi-harmonic approximation was applied by interpolating the results of the harmonic approximation for each volume system. As a sensitivity test, the phonon density of states was calculated for the structures with temperature-dependent volumes at 298 K and 1000 K, obtained by the quasi-harmonic approximation, and the corresponding thermal neutron scattering cross section was evaluated. The temperature-dependent volume and heat capacity of uranium silicide obtained by the quasi-harmonic approximation showed reasonable agreement with experimental data while lattice thermal expansion showed deviation from experimental observations. Thermal scattering cross sections evaluated from 0 K and temperature-dependent phonon density of states exhibited differences of up to 4.1% at 1000 K. This study examines the impact of temperature on the thermal scattering law, employing ab initio lattice dynamics simulations through the quasi-harmonic approximation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Spontaneous imbibition in a square tube with corner films: theoretical model and numerical simulation

Spontaneous imbibition in an angular tube with corner films is a fundamental problem in many scientific and engineering processes. In this paper, a modified interacting capillary bundle model is developed to describe the liquid imbibition dynamics in a square tube with corner films. The square tube is decomposed into several interacting sub-capillaries and the local capillary pressure in each sub-capillary is derived based on the specific shape of its meniscus. The conductance of each sub-capillary is calculated using single-phase lattice Boltzmann simulation. The modified interacting capillary bundle model and color-gradient lattice Boltzmann method are used to simulate the liquid imbibition dynamics in the square tube with different fluid properties. The predictions by the modified interacting capillary bundle model match well with the lattice Boltzmann simulation results for different conditions, demonstrating the accuracy and robustness of the interacting capillary bundle model to describe the imbibition dynamics with corner films. In addition, the interacting capillary bundle model is helpful to investigate the mechanisms during spontaneous imbibition and the influences of fluid viscosity, surface tension, wetting phase contact angle and gravity on imbibition dynamics. Finally, a universal scaling law of imbibition dynamics for the main meniscus is developed and the scaling law for arc meniscus is also analyzed.

42 ENGINEERING↗
NASA NTRS1994

Martian environmental simulation for a deployable lattice mast

The Mars Pathfinder mission (formerly Mars Environmental Survey or MESUR) is scheduled for launch in December 1996 and is designed to place a small lander on the surface of Mars. After impact, the lander unfolds to expose its solar panels and release a miniature rover. Also on board is the Imager for Mars Pathfinder (IMP) binocular camera which is elevated by a deployable mast to obtain a panoramic view of the landing area. The design of this deployable mast is based on similar designs which have a long and successful flight history. In the past when this type of self-deployable mast has been used, a rate limiter has been incorporated to control the speed of deployment. In this application, to reduce weight and complexity, it was proposed to eliminate the rate limiter so that the mast would deploy without restraint. Preliminary tests showed that this type of deployment was possible especially if the deployed length was relatively short, as in this application. Compounding the problem, however, was the requirement to deploy the mast at an angle of up to 30 degrees from vertical. The deployment process was difficult to completely analyze due to the effects of gravitational and inertial loads on the mast and camera during rapid extension. Testing in a realistic manner was imperative to verify the system performance. A deployment test was therefore performed to determine the maximum tilt angle at which the mast could reliably extend and support the camera on Mars. The testing of the deployable mast requires partial gravity compensation to simulate the smaller force of Martian gravity. During the test, mass properties were maintained while weight properties were reduced. This paper describes the testing of a deployable mast in a simulated Martian environment as well as the results of the tests.

Warden, Robert M.↗
DOE OSTI2023

Exploiting stochastic locality in lattice QCD: hadronic observables and their uncertainties

Abstract Because of the mass gap, lattice QCD simulations exhibit stochastic locality: distant regions of the lattice fluctuate independently. There is a long history of exploiting this to increase statistics by obtaining multiple spatially-separated samples from each gauge field; in the extreme case, we arrive at the master-field approach in which a single gauge field is used. Here we develop techniques for studying hadronic observables using position-space correlators, which are more localized, and compare with the standard time-momentum representation. We also adapt methods for estimating the variance of an observable from autocorrelated Monte Carlo samples to the case of correlated spatially-separated samples.

Physics↗