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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Lectures on statistical mechanics

Presented here is a transcription of the lecture notes from Professor Allan N. Kaufman’s graduate statistical mechanics course Physics 212A and 212B at the University of California Berkeley from the 1972–1973 academic year. 212A addressed equilibrium statistical mechanics with topics: fundamentals (micro-canonical and sub-canonical ensembles, adiabatic law and action conservation, fluctuations, pressure, and virial theorem), classical fluids and other systems (equation of state, deviations from ideality, virial coefficients and van der Waals potential, canonical ensemble and partition function, quasistatic evolution, grand-canonical ensemble and partition function, chemical potential, simple model of a phase transition, quantum virial expansion, numerical simulation of equations of state, and phase transition), chemical equilibrium (systems with multiple species and chemical reactions, law of mass action, Saha equation, chemical equilibrium including ionization and excited states), and long-range interactions (including Coulomb, dipole, and gravitational interactions, Debye–Hückel theory, and shielding). 212B addressed nonequilibrium statistical mechanics with topics: fundamentals (definitions: realizations, moments, characteristic function, and discrete variables), Brownian motion (Langevin equation, fluctuation–dissipation theorem, spatial diffusion, Boltzmann’s H-theorem), Liouville and Klimontovich equations, Landau equation (derivation, elaboration, and H-theorem, and irreversibility), Markov processes and Fokker–Planck equation (derivations of the Fokker–Planck equation and a master equation), linear response and transport theory (linear Boltzmann equation, linear response theory of Kubo and Mori, relation of entropy production to electrical conductivity, transport relations and coefficients, normal mode solutions of the transport equations, sketch of a generalized Langevin equation method for transport theory), and an introduction to nonequilibrium quantum statistical mechanics.

plasma dynamics↗
DOE OSTI2022

Characterization of the Finite Element Computational Fluid Dynamics Capabilities in the Multiphysics Object Oriented Simulation Environment

We report the multiphysics object-oriented simulation environment (moose) is a code package that couples a variety of physics modules, allowing for highly accessible multiphysics simulations. The physics modules include a finite element Navier–Stokes (N–S) module that is designed to solve laminar fluid dynamics problems. The usage of this module in multiple recent studies coupled with the growing interest in moose for usage in nonlight water reactor safety studies by the Nuclear Regulatory Commission (NRC) prompted the authors to investigate the computational fluid dynamics capabilities of moose. A two-dimensional laminar flow past a circular cylinder scenario is simulated in the moose framework to investigate the effectiveness of the N–S module. Simulations assumed an unsteady laminar flow with a Reynolds number of 200. To verify the results from moose, similar simulations were conducted using the well-utilized simulation of turbulent flow in arbitrary regions—computational continuum mechanics C++ (star-ccm + ) finite volume code. Results from both codes are also compared to some results from literature. Velocity and pressure profiles of both transient simulations were compared. The numerical and input errors in moose are also visualized with contour plots to qualitatively understand the evolution of the errors across time and space. The comparisons between moose and star-ccm + showed nearly perfect agreement between the codes for velocity and pressure, especially after the development of the vortex street in later time-steps. The force coefficients showed excellent agreement after the development of the vortex street, but demonstrated notable discrepancies prior to the vortex street development, which is likely due to how each code simulated the approach to the vortex street in earlier time-steps.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Benchmark Calculation for Surry Unit 1 Cycles 1-3 Using the SCALE 6.3/Polaris–PARCS v3.4.2 Code Package

The benchmark calculations were performed for Surry Unit 1 cycles 1–3 to validate the SCALE 6.3/Polaris–Purdue Advanced Reactor Core Simulator (PARCS) v3.4.2 with the ENDF/B–VII.1 56–group library by comparing the simulated results with the measured data. The benchmark results will be used to evaluate uncertainties of the SCALE/Polaris–PARCS code package for pressurized water reactor physics analysis for key nuclear parameters such as reactivity, control bank worth, temperature coefficients, and pin and assembly power peaking factors. This report details plant and fuel design specifications and input data for SCALE/Polaris, GenPMAXS, and PARCS. Additional details are provided for the input and output files produced for the benchmark calculations. The benchmark results were summarized such that they can be used in evaluating uncertainties with other benchmark results for key nuclear parameters.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Benchmark Calculation for the Watts Bar Unit 1 Cycles 1-3 Using the SCALE 6.3/Polaris–PARCS v3.4.2 Code Package

Benchmark calculations for the Watts Bar Unit 1 cycles 1–3 were performed to validate the SCALE 6.3/Polaris–PARCS v3.4.2 with the ENDF/B-VII.1 56-group library by comparing the simulated results with the measured data. The benchmark results are used in evaluating uncertainties of the SCALE/Polaris–PARCS code package for pressurized water reactor physics analysis for key nuclear parameters such as reactivity, control bank worth, temperature coefficients, and pin and assembly power peaking factors. This report details plant and fuel design specifications and input data for SCALE/Polaris, GenPMAXS, and PARCS. Additional details are provided for the input and output files produced for the benchmark calculations. The benchmark results were summarized such that they can be used in evaluating uncertainties for key nuclear parameters with other benchmark results.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2024

Benchmark Calculation for BEAVRS Cycles 1 and 2 Using the SCALE 6.3/Polaris–PARCS v3.4.2 Code Package

This study performed the benchmark calculation for BEAVRS to validate the SCALE 6.3/Polaris–PARCS v3.4.2 code package with the ENDF/B-VII.1 56-group library, comparing the simulated results with the measured data. The benchmark results will be used in evaluating uncertainties of the SCALE/Polaris–PARCS code package for pressurized water reactor physics analysis for key nuclear parameters such as reactivity, control bank worth, temperature coefficients, and pin and assembly power peaking factors. This report details plant and fuel design specifications and input data for SCALE/Polaris as well as GenPMAXS and PARCS. Additionally, detailed information is provided for all the input and output files produced for the benchmark calculations. The benchmark results are summarized herein so that they can be used in evaluating uncertainties for key nuclear parameters with other benchmark results.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Non-Boussinesq subgrid-scale model with dynamic tensorial coefficients

A major drawback of Boussinesq-type subgrid-scale stress models used in large-eddy simulations is the inherent assumption of alignment between large-scale strain rates and filtered subgrid-stresses. A priori analyses using direct numerical simulation (DNS) data have shown that this assumption is invalid locally as subgrid-scale stresses are poorly correlated with the large-scale strain rates [J. Bardina, J. Ferziger, and W. Reynolds, Improved subgrid-scale models for large-eddy simulation, in Proceedings of the 13th Fluid and Plasmadynamics Conference, AIAA (1980); C. Meneveau and K. Katz, Scale-invariance and turbulence models for large-eddy simulation, Ann. Rev. Fluid Mech. 32, 1 (2000)]. In the present work, a new, non-Boussinesq subgrid-scale model is presented where the model coefficients are computed dynamically. Some previous non-Boussinesq models have observed issues in providing adequate dissipation of turbulent kinetic energy [e.g., Bardina et al., Proceedings of the 13th Fluid and Plasmadynamics Conference (1980); R. A. Clark, J. Ferziger, and W.C. Reynolds. Evaluation of subgrid-scale models using an accurately simulated turbulent flow, J. Fluid Mech. 91, 1 (1979); S. Stolz and N. A. Adams, An approximate deconvolution procedure for large-eddy simulation, Phys. Fluids 11, 1699 (1999)]; however, the present model is shown to provide sufficient dissipation using dynamic coefficients. Modeled subgrid-scale Reynolds stresses satisfy the consistency requirements of the governing equations for large-eddy simulation (LES), vanish in laminar flow and at solid boundaries, and have the correct asymptotic behavior in the near-wall region of a turbulent boundary layer. The new model, referred to as the dynamic tensor-coefficient Smagorinsky model (DTCSM), has been tested in simulations of canonical flows: decaying and forced homogeneous isotropic turbulence, and wall-modeled turbulent channel flow at high Reynolds numbers. The results show favorable agreement with DNS data. It has been shown that DTCSM offers similar predictive capabilities as the dynamic Smagorinsky model for canonical flows. In order to assess the performance of DTCSM in more complex flows, wall-modeled simulations of high Reynolds number flow over a Gaussian bump (Boeing speed bump) exhibiting smooth-body flow separation are performed. Predictions of surface pressure and skin friction, compared against DNS and experimental data, show improved accuracy from DTCSM in comparison to existing static coefficient (Vreman) and dynamic Smagorinsky model. The computational cost of performing LES with this model is up to 15% higher than the dynamic Smagorinsky model.

42 ENGINEERING↗
DOE OSTI2023

Novel method for accurately estimating membrane transport properties and mass transfer coefficients in reverse osmosis

Here, we present a simple and robust method to simultaneously characterize the water and salt permeability (A, B) of reverse osmosis (RO) membranes and mass transfer coefficient (k) in membrane modules. The proposed methodology comprises a set of RO experiments performed at different operating pressures or stages. The measured water and salt fluxes in each stage are simultaneously fitted to the RO transport equations by performing a non-linear regression, using A, B, and k as regression parameters. We first perform a systematic accuracy analysis of the proposed method across the full operational range of RO. The assessment shows that the method accuracy is substantially higher than current methods and increases with number of experimental stages and driving forces. This assessment is used to inform the design of an experimental protocol that minimizes errors in estimated A, B, and k. We then evaluate two commercial RO membranes following the new protocol. For both membranes, A and B parameters decrease by 17% and 15% from the dilute solution to seawater concentrations, whereas the k parameter remains constant. Our study demonstrates that the proposed method, informed by data-driven experimental designs, provides a new approach for accurately characterizing transport phenomenon in membrane processes with feeds of less than 100 g/L total dissolved solids.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Self‐Lubricating Tribo‐Catalytic Activity of 2D High Entropy Alloy Nanoflakes

High Entropy Alloys (HEAs) have garnered attention due to their remarkable tribological attributes. Predominantly, failure mechanisms in HEAs emanate from stress‐induced dislocations, culminating in crack propagation and film delamination. In this study, we report on the synthesis of 2D HEA of (MoWNbTaV) 0.2 S 2 which facilitates shear‐induced energy dissipation at sliding interfaces. The ball‐on‐disk tribological investigations demonstrate unprecedentedly low average coefficients of friction (0.076) and wear rates (10 −9 mm 3 (N∙m) −1 ) under high contact pressures (0.936 GPa) within ambient conditions. Employing multi‐scale characterizations alongside molecular dynamic simulations, we elucidate that the presence of the HEA triggers tribocatalytic activity under high contact pressures emerging as a pivotal factor in extending lubricant lifespan during tribological tests. The resilient lubriciousness coupled with the facile spray coating methodology of (MoWNbTaV) 0.2 S 2 in ambient environments paves the way for the development of a new class of solid lubricants based on 2D HEA.

2D solid lubricant↗
DOE OSTI2021

Pressure dependence of Poisson’s ratio of glassy Baltic amber studied by Brillouin scattering spectroscopy

Amber is a typical natural glass with very long aging time. Elastic properties of amber at high pressures have been studied using Brillouin scattering and a diamond anvil cell. Both longitudinal and transverse acoustic modes have been observed up to 12 GPa. The pressure dependences of longitudinal, shear, Young’s, and bulk moduli, compressibility, and Poisson’s ratio were determined. The longitudinal, shear, Young’s, bulk moduli show the remarkable increase, and compressibility shows a marked decrease with increasing pressure. However, it is found that the pressure dependence of Poisson’s ratio is very small. The mechanism of this small pressure dependence was discussed. Finally, the Cauchy type relation between longitudinal and shear moduli was examined. Its coefficients show the deviation from the Cauchy relation owing to the coexistence of different intermolecular interactions in amber.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2021

High-pressure high-temperature synthesis and thermal equation of state of high-entropy transition metal boride

High-entropy transition metal boride (Hf 0.2 Ti 0.2 Zr 0.2 Ta 0.2 Mo 0.2 )B 2 sample was synthesized under high-pressure and high-temperature starting from ball-milled oxide precursors (HfO 2 , TiO 2 , ZrO 2 , Ta 2 O 5 , MoO 3 ) mixed with graphite and boron-carbide. Experiments were conducted in a large-volume Paris Edinburgh press combined with an in-situ Energy Dispersive X-ray Diffraction. The hexagonal AlB 2 phase with an ambient pressure volume V 0 = 27.93 ± 0.03 Å 3 was synthesized at a pressure of 0.9 GPa and temperatures above 1373K. High-pressure high-temperature studies on the synthesized high-entropy transition metal boride sample were performed to 7.6 GPa and 1873 K. The thermal equation of state fitted to the experimental data resulted in an ambient pressure bulk-modulus K 0 = 344 ± 39 GPa, dK/dT = –0.108 ± 0.027 GPa/K, and a temperature dependent volumetric thermal expansion coefficient α = α 0 + α 1 T + α 2 T –2 . The thermal stability combined with a high bulk-modulus establishes this high-entropy transition metal boride as an ultrahard high-temperature ceramic material.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Simultaneous Absorption and Desorption Isotherms of Various Hydrogen and Deuterium Mixtures between 20 and 120 °C Are Used to Determine the Activity Coefficients for Palladium-Hydride Solutions

A test bed was constructed to measure the absorption and desorption isotherms for palladium hydride using H 2 , D 2 , and various H 2 /D 2 mixtures for temperatures in the range 20 °C ≤ T ≤ 120 °C. The pressure–composition–temperature isotherms were measured. The pressures obtained with mixtures between each pure isotope were monotonic, yet nonlinear. This nonlinear dependence of total pressure with feed gas protium concentration reveals the mixed isotope hydride system behaves nonideally. A thermodynamic model was adapted from the literature, which accounts for the nonideal nature of the mixed-isotope system. The measured data were used as constraints in this model in order to calculate the protium mole fractions in the hydride phase and the protium activity coefficients for palladium hydride at various temperatures and protium concentrations in the system. Knowing the protium mole fraction and activity coefficients allows for a priori calculation of the isotopologue distribution in the gas phase and the isotope distribution in the hydride phase, given a palladium temperature and equilibrium pressure.

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

Transformational challenge reactor design characteristics

The Transformational Challenge Reactor (TCR) program was conceived with the goal to reduce costs and time frames associated with advanced reactor deployment by leveraging developments in advanced manufacturing, advanced materials, data science, and rapid prototyping and testing. The final deliverable of the TCR program was to be an operational test of a novel reactor design. The TCR core design incorporates a dense tri-structural-isotropic/SiC fuel form and volumetrically efficient yttrium hydride moderator, both of which were manufactured and characterized under the TCR program. The TCR is a 3 MW{sub th} He-cooled experimental nuclear reactor designed to reach a total integrated burnup of less than 24 effective full-power hours to keep the radioactive source term to a very low level. TCR design process revealed a positive moderator coefficient; however, the negative doppler coefficients for the fuel and thermal expansion of fuel, moderator, and core support plate yield an overall negative reactivity coefficient. Calculated fuel element temperatures and stresses are well within safety margins. The maximum hypothetical accident (i.e., de-pressurized loss of forced cooling) yields only a modest increase in reactor temperatures that are all within safety margins. This paper summarizes the high-level TCR design characteristics, which were derived from neutronics, thermohydraulics, thermomechanics, and safety analyses.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2024

Experimental investigation of Multi-Mode heat transfer to a Free-Falling dilute particle cloud in a heated vertical tube

The development of dilute particle heat exchangers and reactors for advanced energy systems requires an understanding of the multi-mode heat transfer from a heated wall to falling particles. This study presents experimental results of the overall heat transfer coefficient for a free-falling, dilute flow of particles with solid volume fraction from 0.0005 to 0.006 corresponding to feed rates from 3.7 kg s -1 m -2 to 44 kg s -1 m -2 in a vertical, heated tube containing quiescent air at atmospheric pressure. Tube wall temperatures are varied between 300°C to 900°C while keeping the particle inlet temperature constant. The experimental results show that the overall heat transfer coefficient is a strong function of particle feed rate and surface temperature. Good agreement was obtained with prior studies conducted at comparable temperatures but lower particle feed rates (< 4 kg m -2 s -1 ). The established correlations for particle-to-wall radiation and particle-to-gas convection were used to estimate the wall-to-gas convective contribution from the measured overall heat transfer coefficient. The experimental results indicated a 4 to 6 times improvement in the wall convection in the solid-gas mixture compared to that expected from natural convection in a single-phase gas. Furthermore, the data presented here are applicable to characterize heat transfer in dilute particle heat exchangers, furnaces, and solar receivers.

14 SOLAR ENERGY↗
DOE OSTI2022

Correction to: Investigating the rheology of fluidized and non-fluidized gas-particle beds: implications for the dynamics of geophysical flows and substrate entrainment

We report natural geophysical mass flows are among the most complex granular systems and their dynamics are often modified by the presence of an interstitial fluid. Prediction of their runout requires the development of models estimating the solid stresses in these hazardous currents wherein excess pore-fluid pressure can develop. We use discrete element modelling (DEM-CFD) with a Coarse-Graining post-processing technique (CG) to investigate the rheology of unsteady gas-particle fluidized to non-fluidized granular beds placed on horizontal and inclined planes. Similar to fluidized beds immersed in viscous fluids, the effective friction coefficient of air-fluidized beds can be defined as a function of the classic μ(I)-rheology and the non-dimensional fluid or solid pressure to explain the failure and dynamics of granular flows with excess pore pressure on inclines. However, dilation imposed by fluid drag and particle collisions in gas-particle fluidized beds can drastically change its effective frictional properties. In contrast with the common assumption in water-particle flows that granular temperature is negligible, in our gas-particle simulations, the contribution of the velocity fluctuations to the stress tensor is significant. Hence, the shear stress is found to be non-zero even when the flow is fully fluidized in the inertial regime. These results suggest the need to better understand velocity fluctuations to predict the effective viscosity of sheared fluidized mixtures and are relevant for many applications. Notably, a unified approach is useful for many geophysical flows that encompass a range of fluidization conditions in a single flow such as pyroclastic density currents and snow avalanches.

58 GEOSCIENCES↗
DOE OSTI2024

Hydrogen Diffusion in Slit Pores: Role of Temperature, Pressure, Confinement, and Roughness

Diffusion of hydrogen (H 2 ) is important to understand the leakage risk and transport behavior for H 2 geologic storage. We applied molecular dynamics simulations to investigate the influencing factors of H2 diffusion in the slit pores of calcite, hematite, and quartz, owing to their abundance. It is revealed that the H2 self-diffusion coefficient increases with the temperature, regardless of the type of pore minerals. The diffusion of H 2 in the 20 nm slit pores falls into the bulk diffusion regime when the pressure is 10 MPa. The self-diffusion of H 2 decreases with pressure in all three types of slit pores, following a power law model with the exponents ranging from -0.825 to -0.964. Furthermore, the impact of confinement on H 2 diffusion is more pronounced for the slit pores with stronger interactions with H 2 -like calcite. The role of surface roughness in H 2 diffusion depends on the slit aperture. The rough surface enhances H 2 diffusion in the larger slit pores due to the enlarged effective pore space, whereas it weakens H 2 diffusion in the small slit pores due to stronger adsorption. These findings will fill the knowledge gap on the coupling effect of different factors influencing H 2 diffusion.

08 HYDROGEN↗
DOE OSTI2026

FOILPOLARS (Grassmannian Foil Shape Sweeps for Polar Generation) [SWR-26-095]

FOILPOLARS (Grassmannian Foil Shape Sweeps for Polar Generation): Multifidelity aerodynamic polar data generation for hydrofoil/tidal-turbine airfoil sections. Foilpolars ties together three pieces: *AeroSandbox supplies the baseline airfoil coordinates (UIUC database). *G2Aero parameterizes those shapes on a Grassmannian manifold (Karcher mean + PGA basis) and samples new perturbed shapes around that basis. *XFoil (panel method) and NeuralFoil (neural-network surrogate, shipped with AeroSandbox) each solve the resulting shapes for lift, drag, moment, and pressure at the swept angles of attack, Reynolds numbers, and n_crit values. Design optimization of foil shapes in a computationally efficient way requires polars data across many candidate shapes, not just a handful of baseline foils. However, high-fidelity CFD at that scale is too costly, and naive shape perturbation strays from realistic geometries. FOILPOLARS addresses this by loading baseline airfoils (via AeroSandbox) and mapping them onto a Grassmannian manifold (via G2Aero), computing a Karcher mean and principal geodesic analysis (PGA) basis. New shapes are sampled by perturbing PGA coefficients, keeping them close to the manifold of realistic foils. Each sampled shape is evaluated across a configurable sweep of angle of attack, Reynolds number, and critical amplification factor using two solvers: XFoil (panel method) and NeuralFoil (neural-network surrogate), producing a paired dataset of lift, drag, moment, pressure, convergence, and confidence, indexed alongside each shape's PGA coefficients and shared Grassmannian basis in a single xarray dataset. From this, FOILPOLARS produces convergence summaries and comparison plots per shape, Reynolds number, and n_crit. A command-line interface exposes each pipeline stage independently, supporting data-driven design, optimization, and machine-learning workflows for foils.

Sandhu, Rimple [National Laboratory of the Rockies↗
DOE OSTI2023

Improved Modeling of Waste Isolation Pilot Plant Disposal Room Porosity

Disposal rooms at the Waste Isolation Pilot Plant (WIPP) contain waste and gas, and their porosity evolves over time. This report presents several improvements to the disposal room porosity model and presents new porosity predictions for use in future WIPP Performance Assessment activities. The improvements pertain to three sub-models: the geomechanical model, the waste compaction model, and the gas pressurization model. The impacts of each major improvement were quantified and the new porosity predictions were shown to be both mesh and domain size converged. Also, sensitivity studies on the disposal room horizon, clay seam friction coefficients, and homogenized waste representation were performed to support assumptions in the disposal room porosity model. To compare the legacy and new porosity predictions, the simulation results were plotted as a response surface, where gas pressure and time are inputs and porosity is the output. The new porosity response surface is insensitive to pressures beneath lithostatic pressure and highly sensitive to pressures above lithostatic pressure. The legacy porosity response surface, on the other hand, has moderate porosity gradients over all pressures. The new porosity response surface has a stronger scientific foundation than the legacy surface and may now be used for Compliance Decision Analyses.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2026

Effect of non-stoichiometry and pressure on superconductivity in topological semimetal PdTe

Research into topological superconductivity has been at the forefront of condensed matter physics due to both fundamental interest and potential applications in quantum computing. PdTe, is such a superconductor with a transition temperature T c ∼ 4.5 K and exhibits a nontrivial topological electronic structure, thus receiving significant attention. We report an experimental and theoretical investigation of the pressure effect on superconductivity by applying chemical non-stoichiometry and hydrostatic pressure. While T c decreases with increasing pressure through electrical resistivity, magnetization, and specific heat measurements, chemical pressure has a distinct impact from hydrostatic pressure, which could increase T c by creating negative pressure via non-stoichiometric Pd x Te with x > 1. Accompanied with this is a sign change of the Hall coefficient from negative at x < 1 to positive at x > 1. This indicates extreme sensitivity of the electronic structure to chemical non-stoichiometry, which occurs as a Pd vacancy for x < 1 and Pd interstitial for x > 1.

nonstoichiometry↗