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Results for “computational statistical mechanics”

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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
NASA NTRS1988

Numerical simulation of hypersonic inlet flows with equilibrium or finite rate chemistry

An efficient numerical program incorporated with comprehensive high temperature gas property models has been developed to simulate hypersonic inlet flows. The computer program employs an implicit lower-upper time marching scheme to solve the two-dimensional Navier-Stokes equations with variable thermodynamic and transport properties. Both finite-rate and local-equilibrium approaches are adopted in the chemical reaction model for dissociation and ionization of the inlet air. In the finite rate approach, eleven species equations coupled with fluid dynamic equations are solved simultaneously. In the local-equilibrium approach, instead of solving species equations, an efficient chemical equilibrium package has been developed and incorporated into the flow code to obtain chemical compositions directly. Gas properties for the reaction products species are calculated by methods of statistical mechanics and fit to a polynomial form for C(p). In the present study, since the chemical reaction time is comparable to the flow residence time, the local-equilibrium model underpredicts the temperature in the shock layer. Significant differences of predicted chemical compositions in shock layer between finite rate and local-equilibrium approaches have been observed.

Yu, Sheng-Tao↗
NASA NTRS1989

Periodicity in extinction and the problem of catastrophism in the history of life

The hypothesis that extinction events have recurred periodically over the last quarter billion years is greatly strengthened by new data on the stratigraphic ranges of marine animal genera. In the interval from the Permian to Recent, these data encompass some 13,000 generic extinctions, providing a more sensitive indicator of species-level extinctions than previously used familial data. Extinction time series computed from the generic data display nine strong peaks that are nearly uniformly spaced at 26 Ma intervals over the last 270 Ma. Most of these peaks correspond to extinction events recognized in more detailed, if limited, biostratigraphic studies. These new data weaken or negate most arguments against periodicity, which have involved criticisms of the taxonomic data base, sampling intervals, chronometric time scales, and statistical methods used in previous analyses. The criticisms are reviewed in some detail and various new calculations and simulations, including one assessing the effects of paraphyletic taxa, are presented. Although the new data strengthen the case for periodicity, they offer little new insight into the deriving mechanism behind the pattern. However, they do suggest that many of the periodic events may not have been catastrophic, occurring instead over several stratigraphic stages or substages.

NASA Discipline Number 52-40↗
DOE OSTI2025

A kinetic-based regularization method for data science applications

We propose a physics-based regularization technique for function learning, inspired by statistical mechanics. By drawing an analogy between optimizing the parameters of an interpolator and minimizing the energy of a system, we introduce corrections that impose constraints on the lower-order moments of the data distribution. This minimizes the discrepancy between the discrete and continuum representations of the data, in turn allowing to access more favorable energy landscapes, thus improving the accuracy of the interpolator. Our approach improves performance in both interpolation and regression tasks, even in high-dimensional spaces. Unlike traditional methods, it does not require empirical parameter tuning, making it particularly effective for handling noisy data. We also show that thanks to its local nature, the method offers computational and memory efficiency advantages over Radial Basis Function interpolators, especially for large datasets.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Phase diagram of generalized XY model using the tensor renormalization group

We use the higher-order tensor renormalization group method to study the two-dimensional generalized XY model that admits integer and half-integer vortices. This model is the deformation of the classical XY model and has a rich phase structure consisting of nematic, ferromagnetic, and disordered phases and three transition lines belonging to the Berezinskii-Kosterlitz-Thouless and Ising class. We explore the model for a wide range of temperatures, T , and the deformation parameter, Δ , and compute specific heat along with integer and half-integer magnetic susceptibility, finding both Berezinskii-Kosterlitz-Thouless-like and Ising-like transitions and the region where they meet. Published by the American Physical Society 2024

2-dimensional systems↗
NASA NTRS2024

Correlations of Additive Manufacturing Model-Based Process Metrics With Spatter-Induced Porosity in the Powder Bed Fusion-Laser Beam/Metallic Process

Components fabricated using the powder bed fusion laser beam metallic (PBF-LB/M) additive manufacturing (AM) process comprise a multitude of sequential weld passes. Qualifying materials for components in critical applications requires a thorough understanding of pertinent processing-microstructure-property relationships. Porosity defects have a strong adverse effect on the mechanical properties of a material. The morphology of porosity defects created by lack of fusion in PBF-LB/M often exhibit high aspect ratios that can act as stress concentrators and become crack initiation sites. The occurrence of spatter induced porosity is studied using synchronized AM model-based process metrics and porosity measured by high-resolution X-ray computed tomography. A novel AM process metric is introduced to quantify the relative exposure to spatter ejecta impacts and incorporation throughout the sequence of the PBF-LB/M process. Further characterization using optical metallography and scanning electron microscopy indicated that both keyhole and lack of fusion porosity correlated statistically with the spatter ejecta impact field of the PBF-LB/M process. Both keyhole and lack of fusion porosity can be predicted by the spatter exposure process metric, which can be exploited to control the fusion sequence.

Additive Manufacturing↗
DOE OSTI2024

Cloud-Resolving ICON Simulations of Secondary Ice Production in Arctic Mixed-Phase Stratocumuli Observed during M-PACE

Field measurements and modeling studies suggest that secondary ice production (SIP) may close the gap between observed Arctic ice nucleating particle (INP) concentrations and ice crystal number concentrations ni. Here, we explore sensitivities with respect to the complexity of different INP parameterizations under the premise that ni is governed by SIP. Idealized, cloud-resolving simulations are performed for the marine cold air outbreak cloud deck sampled during the Mixed-Phase Arctic Cloud Experiment (M-PACE) with the Icosahedral Nonhydrostatic (ICON) model. The impact of the droplet shattering (DS) of raindrops and collisional breakup (BR) in addition to the existing Hallet–Mossop rime splintering mechanism were investigated. Overall, 12 different model experiments (12-h runs) were performed and analyzed. Despite the considerable amount of uncertainty remaining with regard to SIP mechanisms and their process representation in numerical models, we conclude from these experiments that (i) only simulations where DS dominates the SIP signal (potentially amplified by BR) capture observed ice-phase and liquid-phase cloud properties, and (ii) SIP events cluster around the convective outflow region and are structurally linked to mesoscale cloud organization. In addition, interactions with primary nucleation parameterizations of varied complexity were investigated. Here, our simulations show that (i) a stable long-lived mixed-phase cloud (MPC) can be maintained in the absence of primary nucleation once SIP is established, (ii) experiments using a computationally more efficient relaxation-based parameterization of primary nucleation are statistically invariant from simulations considering prognostic INP, and (iii) primary nucleation at cloud-top controls the areal extent of the mixed-phase cloud region, and reduces SIP efficacy via DS due to increased depletion of cloud liquid throughout the entire cloud column.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Exploratory calculation of 𝐾 L → 𝜇 + ⁢𝜇 − decay from lattice QCD at physical pion mass

We compute the complex, long-distance two-photon-exchange amplitude which contributes to the rare 𝐾 L → 𝜇 + ⁢𝜇 − decay from lattice QCD. We use a 24 3 × 64 physical-pion-mass gauge field ensemble at an inverse lattice spacing of 1.023 GeV and a QED ∞ -based formalism. Our implementation strategies for all five non-SU(3)-flavor-suppressed diagram topologies are given in detail. We achieve a 25% statistical precision on the dispersive part of this long-distance amplitude. This calculation is carried out with 2+1 quark flavors and therefore requires the addition of counterterms to compensate for the absence of the Glashow-Iliopoulos-Maiani mechanism. These counterterms are not included in the current calculation and will be the subject of a second paper. Although a direct comparison to experiment cannot yet be made because of those omitted counterterms, the present exploratory calculation allows one to identify principal sources of statistical uncertainty in this calculation. The precision of our results is limited by the reconstruction of the physical contribution of the 𝜂 intermediate state, for which various strategies are tested and compared.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2006

The Effect of Cumulus Cloud Field Anisotropy on Domain-Averaged Solar Fluxes and Atmospheric Heating Rates

Cumulus clouds can become tilted or elongated in the presence of wind shear. Nevertheless, most studies of the interaction of cumulus clouds and radiation have assumed these clouds to be isotropic. This paper describes an investigation of the effect of fair-weather cumulus cloud field anisotropy on domain-averaged solar fluxes and atmospheric heating rate profiles. A stochastic field generation algorithm was used to produce twenty three-dimensional liquid water content fields based on the statistical properties of cloud scenes from a large eddy simulation. Progressively greater degrees of x-z plane tilting and horizontal stretching were imposed on each of these scenes, so that an ensemble of scenes was produced for each level of distortion. The resulting scenes were used as input to a three-dimensional Monte Carlo radiative transfer model. Domain-average transmission, reflection, and absorption of broadband solar radiation were computed for each scene along with the average heating rate profile. Both tilt and horizontal stretching were found to significantly affect calculated fluxes, with the amount and sign of flux differences depending strongly on sun position relative to cloud distortion geometry. The mechanisms by which anisotropy interacts with solar fluxes were investigated by comparisons to independent pixel approximation and tilted independent pixel approximation computations for the same scenes. Cumulus anisotropy was found to most strongly impact solar radiative transfer by changing the effective cloud fraction, i.e., the cloud fraction when the field is projected on a surface perpendicular to the direction of the incident solar beam.

Hinkelman, Laura M.↗
DOE OSTI2021

Deep potential generation scheme and simulation protocol for the Li 10 GeP 2 S 12 -type superionic conductors

We report solid-state electrolyte materials with superior lithium ionic conductivities are vital to the next-generation Li-ion batteries. Molecular dynamics could provide atomic scale information to understand the diffusion process of Li-ion in these superionic conductor materials. Here, we implement the deep potential generator to set up an efficient protocol to automatically generate interatomic potentials for Li 10 GeP 2 S 12 -type solid-state electrolyte materials (Li 10 GeP 2 S 12 , Li 10 SiP 2 S 12 , and Li 10 SnP 2 S 12 ). The reliability and accuracy of the fast interatomic potentials are validated. With the potentials, we extend the simulation of the diffusion process to a wide temperature range (300 K–1000 K) and systems with large size (~1000 atoms). Important technical aspects such as the statistical error and size effect are carefully investigated, and benchmark tests including the effect of density functional, thermal expansion, and configurational disorder are performed. The computed data that consider these factors agree well with the experimental results, and we find that the three structures show different behaviors with respect to configurational disorder. Our work paves the way for further research on computation screening of solid-state electrolyte materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Equilibrium field theory of magnetic monopoles in degenerate square spin ice: Correlations, entropic interactions, and charge screening regimes

In this work, we describe degenerate square spin as an ensemble of magnetic monopoles coupled via an emergent entropic field that subsumes the effect of the underlying spin vacuum. We compute their effective free energy, entropic interaction, correlations, screening, and structure factor, and find that they coincide with the experimental ones. Unlike in pyrochlore ices, a dimensional mismatch between real and entropic interactions leads to weak singularities at the pinch points and algebraic correlations at long distances. This algebraic screening can be, however, camouflaged by a pseudoscreening regime.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Microscopic Theory of Fluctuating Hydrodynamics in Nonlinear Lattices

The theory of fluctuating hydrodynamics has been an important tool for analyzing macroscopic behavior in nonlinear lattices. However, despite its practical success, its microscopic derivation is still incomplete. In this work, we provide the microscopic derivation of fluctuating hydrodynamics, using the coarse-graining and projection technique; the equivalence of ensembles turns out to be critical. The Green-Kubo (GK)-like formula for the bare transport coefficients are presented in a numerically computable form. Our numerical simulations show that the bare transport coefficients exist for a sufficiently large but finite coarse-graining length in the infinite lattice within the framework of the GK-like formula. Finally, this demonstrates that the bare transport coefficients uniquely exist for each physical system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Advanced Laboratory and Field Arrays (ALFA)/Lab Collaboration Project (LCP) for Marine Energy (Final Scientific/Technical Report)

The objective of the Advanced Laboratory and Field Arrays (ALFA) project was to reduce the Levelized Cost of Energy (LCOE) of Marine and Hydrokinetic (MHK) energy by leveraging research, development, and testing capabilities at Oregon State University, University of Washington, and the University of Alaska, Fairbanks. ALFA is a project within the Pacific Marine Energy Center (PMEC; formerly NNMREC), a multi-institution entity with a diverse funding base that focuses on research and development for marine renewables. The ALFA project aimed to accelerate the development of next-generation arrays of wave energy conversion (WEC) and tidal energy conversion (TEC) devices through a suite of field-focused R&D activities spanning a broad range of strategic opportunity areas identified in the Funding Opportunity Announcement: • Device and/or array operation and maintenance (O&M) logistics development; • High-fidelity resource characterization and/or modeling technique development and validation; • Array-specific component technology development (e.g. moorings and foundations, transmission, and other offshore grid components); • Array performance testing and evaluation; and • Novel cost-effective environmental monitoring techniques and instrumentation testing and evaluation. The objective of the Lab Collaboration Project (LCP) was to accelerate the development of next-generation marine energy conversion systems. The LCP aimed to achieve these project objectives in collaboration with the national laboratories by: • Developing concept generation and assessment tools; • Improving access to existing testing resources; • Validating collision risk models between fish and turbines; and • Advancing analysis and simulation capabilities for wave-WEC interactions and PTO analysis in nonlinear ocean waves. The ALFA portion of the project was comprised of six overarching technical tasks: • Task 1: Debris Modeling, Detection and Mitigation; • Task 2: Autonomous Monitoring & Intervention; • Task 3: Resource Characterization for Extreme Conditions; • Task 4: Robust Models for Design of Offshore Anchoring and Mooring Systems; • Task 5: Performance Enhancement for Marine Energy Converter (MEC) Arrays; and • Task 6: Evaluating Sampling Techniques for MHK Biological Monitoring. The LCP was divided into four overarching technical tasks: • Task 7: Project Management and Reporting • Task 8: Novel Design and Assessment Methodologies for Wave Energy Converter Design (Wave- SPARC) • Task 9: Testing Access for Commercial Marine Renewable Energy Technology Developers • Task 10: Quantifying Collision Risk for Fish and Turbines • Task 11: Nonlinear Ocean Waves and PTO Control Strategy Each ALFA/LCP task listed above functioned as a separate and discreet project. A final Technical Report was written for each individual task and these reports were uploaded to OSTI, after receiving DOE approval. The following document is a compilation of each of these final, approved reports arranged as individual chapters.

13 HYDRO ENERGY↗
NASA NTRS1993

Clouding tracing: Visualization of the mixing of fluid elements in convection-diffusion systems

This paper describes a highly interactive method for computer visualization of the basic physical process of dispersion and mixing of fluid elements in convection-diffusion systems. It is based on transforming the vector field from a traditionally Eulerian reference frame into a Lagrangian reference frame. Fluid elements are traced through the vector field for the mean path as well as the statistical dispersion of the fluid elements about the mean position by using added scalar information about the root mean square value of the vector field and its Lagrangian time scale. In this way, clouds of fluid elements are traced and are not just mean paths. We have used this method to visualize the simulation of an industrial incinerator to help identify mechanisms for poor mixing.

Ma, Kwan-Liu↗
NASA NTRS2013

Direct Numerical Simulation of Transition in a Swept-Wing Boundary Layer

Direct numerical simulation (DNS) is performed to examine laminar to turbulent transition due to high-frequency secondary instability of stationary crossflow vortices in a subsonic swept-wing boundary layer for a realistic natural-laminar-flow airfoil configuration. The secondary instability is introduced via inflow forcing derived from a two-dimensional, partial-differential-equation based eigenvalue computation; and the mode selected for forcing corresponds to the most amplified secondary instability mode which, in this case, derives a majority of its growth from energy production mechanisms associated with the wall-normal shear of the stationary basic state. Both the growth of the secondary instability wave and the resulting onset of laminar-turbulent transition are captured within the DNS computations. The growth of the secondary instability wave in the DNS solution compares well with linear secondary instability theory when the amplitude is small; the linear growth is followed by a region of reduced growth resulting from nonlinear effects before an explosive onset of laminar breakdown to turbulence. The peak fluctuations are concentrated near the boundary layer edge during the initial stage of transition, but rapidly propagates towards the surface during the process of laminar breakdown. Both time-averaged statistics and flow visualization based on the DNS reveal a sawtooth transition pattern that is analogous to previously documented surface flow visualizations of transition due to stationary crossflow instability. The memory of the stationary crossflow vortex is found to persist through the transition zone and well beyond the location of the maximum skin friction.

Duan, Lian↗
DOE OSTI2022

Ancilla-free continuous-variable SWAP test

We propose a continuous-variable (CV) SWAP test that requires no ancilla register, thereby generalizing the ancilla-free SWAP test for qubits. In this ancilla-free CV SWAP test, the computational basis measurement is replaced by photon number-resolving measurement, and we calculate an upper bound on the error of the overlap estimate obtained from a finite Fock cutoff in the detector. As an example, we show that estimation of the overlap of pure, centered, single-mode Gaussian states of energy E and squeezed in opposite quadratures can be obtained to error ϵ using photon statistics below a Fock basis cutoff O(Elnϵ –1 ). This cutoff is greatly reduced to E + O(√ Elnϵ –1 ) when the states have rapidly decaying Fock tails, such as coherent states. We show how the ancilla-free CV SWAP test can be extended to many modes and applied to quantum algorithms such as variational compiling and entanglement spectroscopy in the CV setting. For the latter we also provide a new algorithm which does not have an analog in qubit systems. The ancilla-free CV SWAP test is implemented on Xanadu's 8-mode photonic processor in order to estimate the vacuum probability of a two-mode squeezed state.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1994

A time-dependent gyro-kinetic model of thermal ion upflows in the high-latitude F region

Ample evidence supports the significance of the high-latitude ionospheric contribution to magnetospheric plasma. Assuming flux conservation along a flux tube, the upward field-aligned ion flows observed in the magnetosphere require high-latitude ionospheric field-aligned ion upflows of the order of 10(exp 8) to 10(exp 9)/sq cm/s. Since radar and satellite observations of high-latitude F region flows at times exceed this flux requirement by an order of magnitude, the thermal ionospheric upflows are not simply the ionospheric response to a magnetospheric flux requirement. Several ionospheric ion upflow mechanisms have been proposed, but simulations based on fluid theory do not reproduce all the observed features of ionospheric ion upflows. Certain asymmetries in the statistical morphology of high-latitude F region ion upflows suggest that the ion upflows may be generated by ion-neutral frictional heating. We developed a single-component (O(+)), time-dependent gyro-kinetic model of the high-latitude F region response to frictional heating in which the neutral exobase is a discontinuous boundary between fully collisional and collisionless plasmas. The concept of a discontinuous neutreal exobase and the assumption of a constant and uniform polarization electric field reduce the ion velocity distribution function, from which we can compute the ion density, parallel velocity, parallel and perpendicular temperature, and parallel flux. Using our model, we simulated the response of a convecting flux tube between 500 km and 2500 km to various frictional heating inputs; the results were both qualitatively and quantitatively different from fluid model results, which may indicate an inadequacy of the fluid theory approach. The gyro-kinetic frictional heating model responses to the various simulations were qualitatively similar: (1) initial perturbations of all the modeled parameters propagated rapidly up the flux tube, (2) transient values of the ion parallel velocity, temperature, and flux exceeded 3 km/s, 2 x 10(exp 4) K, and 10(exp 9)/sq cm/s, respectively, (3) a second transient regime developed wherein the parallel temperature drops to very low values (a few hundred Kelvins), and (4) well after heating ceased, large parallel temperatures and large downward parallel velocities and fluxes developed as the flux tube slowly returned to diffusive equilibrium. The ion velocity distributions during the simulation are often non-Maxwellian and are sometimes composed of two distinct ion populations.

Loranc, M.↗
NASA NTRS1992

A new animal model for modulating myosin isoform expression by altered mechanical activity

The purpose of this study was to develop a new rodent model that is capable of delineating the importance of mechanical loading on myosin heavy chain (MHC) isoform expression of the plantar and dorsi flexor muscles of the ankle. The essential components of this system include 1) stimulating electrodes that are chronically implanted into a muscle, allowing for the control of the activation pattern of the target muscle(s); 2) a training apparatus that translates the moment of the ankle into a linear force; and 3) a computer-controlled Cambridge 310 ergometer. The isovelocity profile of the ergometer ensured that the medial gastrocnemius (MG) produced forces that were > 90% of maximal isometric force (Po), and the eccentric contractions of the tibialis anterior (TA) were typically 120% of Po. Both the concentric and eccentric training programs produced statistically significant increases in the muscle mass of the MG (approximately 15%) and TA (approximately 7%) as well as a decrease in myofibrillar adenosinetriphosphatase activity. Both the white and red regions of the MG and TA exhibited significant increases in the relative content of the type IIa MHC and concomitant decreases in type IIb MHC expression. Although the red regions of the MG and red TA contained approximately 10% type I MHC, the training programs did not affect this isoform. It appears that when a fast-twitch muscle is stimulated at a high frequency (100 Hz) and required to contract either concentrically or eccentrically under high loading conditions, the expression of the type IIa MHC isoform will be upregulated, whereas that of the type IIb MHC will be concomitantly downregulated.

NASA Discipline Musculoskeletal↗
NASA NTRS1975

Study of noise sources in a subsonic fan using measured blade pressures and acoustic theory

Sources of noise in a 1.4 m (4.6 ft) diameter subsonic tip speed propulsive fan running statically outdoors are studied using a combination of techniques. Signals measured with pressure transducers on a rotor blade are plotted in a format showing the space-time history of inlet distortion. Study of these plots visually and with statistical correlation analysis confirms that the inlet flow contains long, thin eddies of turbulence. Turbulence generated in the boundary layer of the shroud upstream of the rotor tips was not found to be an important noise source. Fan noise is diagnosed by computing narrowband spectra of rotor and stator sound power and comparing these with measured sound power spectra. Rotor noise is computed from spectra of the measured blade pressures and stator noise is computed using the author's stator noise theory. It is concluded that the rotor and stator sources contribute about equally at frequencies in the vicinity of the first three harmonics of blade passing frequency. At higher frequencies, the stator contribution diminishes rapidly and the rotor/inlet turbulence mechanism dominates. Two parametric studies are performed by using the rotor noise calculation procedure which was correlated with test. In the first study, the effects on noise spectrum and directivity are calculated for changes in turbulence properties, rotational Mach number, number of blades, and stagger angle. In the second study the influences of design tip speed and blade number on noise are evaluated.

Hanson, D. B.↗