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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 1,783 records · Page 99
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Modeling and sensitivity analysis of mass transfer in active multilayer polymeric film for food applications

The barrier performance of multilayer polymeric films for food applications has been significantly improved by incorporating oxygen scavenging materials. The scavenging activity depends on parameters such as diffusion coefficient, solubility, concentration of scavenger loaded and the number of available reactive sites. These parameters influence the barrier performance of the film in different ways. Virtualization of the process is useful to characterize, design and optimize the barrier performance based on physical configuration of the films. Also, the knowledge of values of parameters is important to predict the performances. Inverse modeling and sensitivity analysis are sole way to find reasonable values of poorly defined, unmeasured parameters and to analyze the most influencing parameters. Thus, the objective of this work was to develop a model to predict barrier properties of multilayer film incorporated with reactive layers and to analyze and characterize their performances. Polymeric film based on three layers of Polyethylene terephthalate (PET), with a core reactive layer, at different thickness configurations was considered in the model. A one dimensional diffusion equation with reaction was solved numerically to predict the concentration of oxygen diffused into the polymer taking into account the reactive ability of the core layer. The model was solved using commercial software for different film layer configurations and sensitivity analysis based on inverse modeling was carried out to understand the effect of physical parameters. The results have shown that the use of sensitivity analysis can provide physical understanding of the parameters which highly affect the gas permeation into the film. Solubility and the number of available reactive sites were the factors mainly influencing the barrier performance of three layered polymeric film. Multilayer films slightly modified the steady transport properties in comparison to net PET, giving a small reduction in the permeability and oxygen transfer rate values. Scavenging capacity of the multilayer film increased linearly with the increase of the reactive layer thickness and the oxygen absorption reaction at short times decreased proportionally with the thickness of the external PET layer.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Challenges and transformative opportunities in superconductor vortex physics

In superconductors, the motion of vortices introduces unwanted dissipation that is disruptive to applications. Fortunately, material defects can immobilize vortices, acting as vortex pinning centers, which engenders dramatic improvements in superconductor material properties and device operation. This has motivated decades of research into developing methods of tailoring the disorder landscape in superconductors to increase the strength of vortex pinning. Yet, efficacious materials engineering still eludes us. The electromagnetic properties of real (disordered) superconducting materials cannot yet be reliably predicted, such that designing superconductors for applications remains a largely inefficient process of trial and error. This is ultimately due to large gaps in our knowledge of vortex dynamics: the field is challenged by the extremely complex interplay between vortex elasticity, vortex-vortex interactions, and material disorder. Here, we review obstacles and recent successes in understanding and controlling vortex dynamics in superconducting materials and devices. We further identify major open questions and discuss opportunities for transformative research in the field. This includes improving our understanding of vortex creep, determining and reaching the ceiling for the critical current, advanced microscopy to garner accurate structure-property relationships, frontiers in predictive simulations and the benefits of artificial intelligence, as well as controlling and exploiting vortices in quantum information applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Cross-Cutting Software Solutions in Support of Experimental Analysis Challenges at National Scattering Facilities

Rapid improvements in instrumentation at neutron and light source combined with new capabilities in computing, data analytics, and machine learning offer unprecedented scientific capabilities to address fundamental and applied science questions in a wide area of subjects from quantum materials to biological systems. In order to make these capabilities accessible to the broader scientific community, significant developments are needed related to workflow spanning from experimental control to advanced materials simulations as well as the underpinning scientific software. In this chapter, we explore these needs and recent developments at the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory. A central part of the workflow at the SNS is the data reduction framework Mantid which is developed as a partnership between European and US neutron-scattering facilities.

Proffen, Thomas↗
DOE OSTI2024

Quantum error mitigation by layerwise Richardson extrapolation

A widely used method for mitigating errors in noisy quantum computers is Richardson extrapolation, a technique in which the overall effect of noise on the estimation of quantum expectation values is captured by a single parameter that, after being scaled to larger values, is eventually extrapolated to the zero-noise limit. We generalize this approach by introducing layerwise Richardson extrapolation (LRE), an error mitigation protocol in which the noise of different individual layers (or larger chunks of the circuit) is amplified and the associated expectation values are linearly combined to estimate the zero-noise limit. The coefficients of the linear combination are analytically obtained from the theory of multivariate Lagrange interpolation. LRE leverages the flexible configurational space of layerwise unitary folding, allowing for a more nuanced mitigation of errors by treating the noise level of each layer of the quantum circuit as an independent variable. Furthermore, we provide numerical simulations demonstrating scenarios where LRE achieves superior performance compared to traditional (single-variable) Richardson extrapolation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Large-eddy and unsteady RANS simulations of a shock-accelerated heavy gas cylinder

Two-dimensional numerical simulations of the Richtmyer–Meshkov unstable “shock-jet” problem are conducted using both large-eddy simulation (LES) and unsteady Reynolds-averaged Navier–Stokes (URANS) approaches in an arbitrary Lagrangian–Eulerian hydrodynamics code. Turbulence statistics are extracted from LES by running an ensemble of simulations with multimode perturbations to the initial conditions. Detailed grid convergence studies are conducted, and LES results are found to agree well with both experiment and high-order simulations conducted by Shankar et al. (Phys Fluids 23, 024102, 2011). URANS results using a k–L approach are found to be highly sensitive to initialization of the turbulence lengthscale L and to the time at which L becomes resolved on the computational mesh. As a result, it is observed that a gradient diffusion closure for turbulent species flux is a poor approximation at early times, and a new closure based on the mass-flux velocity is proposed for low-Reynolds-number mixing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Analytic Modeling of a Deep Shielding Problem

Previous generations of scientists would make tremendous efforts to simplify non-tractable problems and generate simpler models that preserved the fundamental physics. This process involved applying assumptions and simplifications to reduce the complexity of the problem until it reached a solvable form. Each assumption and simplification was chosen and applied with the intent to preserve the essential physics of the problem, since, if the core physics of the problem were eliminated, the simplified model served no purpose. Moreover, if done correctly, solutions to the reduced model would serve as useful approximations to the original problem. In a sense, solving the simple models laid the ground-work for and provided insight into the more complex problem. Today, however, the affordability of high performance computing has essentially replaced the process for analyzing complex problems. Rather than "building up" a problem by understanding smaller, simpler models, a user generally relies on powerful computational tools to directly arrive at solutions to complex problems. As computational resources grow, users continue trying to simulate new, more complex, or more detailed problems, resulting in continual stress on both the code and computational resources. When these resources are limited, the user will have to make concessions by simplifying the problem while trying to preserve important details. In the context of MCNP, simplifications typically come as reductions in geometry, or by using variance reduction techniques. Both approaches can influence the physics of the problem, leading to potentially inaccurate or non-physical results. Errors can also be introduced as a result of faulty input into a computational tool: something as simple as transposing numbers in a tally input can result in incorrect answers. In this paradigm, reduced complexity computational and analytical models still have an important purpose. The explicit form of an analytic solution is arguably the best way to understand the qualitative properties of simple models. In contrast to "building up" a complex problem through understanding simpler problems, results from detailed computational scenarios can be better explained by "building down" the complex model through simple models rooted in the fundamental or essential phenomenology. Simplified analytic and computational models can be used to 1) increase a user's confidence in the computational solution of a complex model, 2) confirm there are no user input errors, and 3) ensure essential assumptions of the simulation tool are preserved. This process of using analytic models to develop a more valuable analysis of simulation results is named the results analysis methodology. The utility of the results assessment methodology and a complimentary sensitivity analysis is exemplified through the analysis of the neutron flux in a dry used fuel storage cask. This application was chosen due to current scientific interest in used nuclear fuel storage.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Thermal tensor renormalization group simulations of square-lattice quantum spin models

In this work, we benchmark the well-controlled and numerically accurate exponential thermal tensor renormalization group (XTRG) in the simulation of interacting spin models in two dimensions. Finite temperature introduces a finite thermal correlation length ξ, such that for system sizes L >> ξ finite-size calculations actually simulate the thermodynamic limit. Here in this paper, we focus on the square lattice Heisenberg antiferromagnet (SLH) and quantum Ising models (QIM) on open and cylindrical geometries up to width W = 10 . We explore various one-dimensional mapping paths in the matrix product operator (MPO) representation, whose performance is clearly shown to be geometry dependent. We benchmark against quantum Monte Carlo (QMC) data, yet also the series-expansion thermal tensor network results. Thermal properties including the internal energy, specific heat, and spin structure factors, etc. are computed with high precision, obtaining excellent agreement with QMC results. XTRG also allows us to reach remarkably low temperatures. For SLH, we obtain an energy per site u$^*_g$ ≃ -0.6694 (4) and a spontaneous magnetization m$^*_S$ ≃ 0.30 ( 1 ) already consistent with the ground-state properties, which is obtained from extrapolated low-T thermal data on W ≤ 8 cylinders and W ≤ 10 open strips, respectively. We extract an exponential divergence versus T of the structure factor S (M), as well as the correlation length ξ, at the ordering wave vector M = ($π,π$) , which represents the renormalized classical behavior and can be observed over a narrow but appreciable temperature window, by analyzing the finite-size data by XTRG simulations. For the QIM with a finite-temperature phase transition, we employ several thermal quantities, including the specific heat, Binder ratio, as well as the MPO entanglement to determine the critical temperature $T_c$.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Simulation of electron transmittance and tunnel current in n{sup +} Poly-Si/HfSiO{sub x}N/Trap/SiO{sub 2}/Si(100) capacitors using analytical and numerical approaches

In this paper, we discuss the electron transmittance and tunneling current in high-k-based-MOS capacitors with trapping charge by including the off-diagonal effective-mass tensor elements and the effect of coupling between transverse and longitudinal energies represented by an electron velocity in the gate. The HfSiO{sub x}N/SiO{sub 2} dual ultrathin layer is used as the gate oxide in an n{sup +} poly- Si/oxide/Si capacitor to replace SiO{sub 2}. The main problem of using HfSiO{sub x}N is the charge trapping formed at the HfSiO{sub x}N/SiO{sub 2} interface that can influence the performance of the device. Therefore, it is important to develop a model taking into account the presence of electron traps at the HfSiO{sub x}N/SiO{sub 2} interface in the electron transmittance and tunneling current. The transmittance and tunneling current in n{sup +} poly- Si/HfSiO{sub x}N/trap/SiO2/Si(100) capacitors are calculated by using Airy wavefunctions and a transfer matrix method (TMM) as analytical and numerical approaches, respectively. The transmittance and tunneling current obtained from the Airy wavefunction are compared to those computed by the TMM. The effects of the electron velocity on the transmittance and tunneling current are also discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

An adhesive contact mechanics formulation based on atomistically induced surface traction

In this work, we have developed a novel multiscale computational contact formulation based on the generalized Derjuguin approximation for continua that are characterized by atomistically enriched constitutive relations in order to study macroscopic interaction between arbitrarily shaped deformable continua. The proposed adhesive contact formulation makes use of the microscopic interaction forces between individual particles in the interacting bodies. In particular, the double-layer volume integral describing the contact interaction (energy, force vector, matrix) is converted into a double-layer surface integral through a mathematically consistent approach that employs the divergence theorem and a special partitioning technique. The proposed contact model is formulated in the nonlinear continuum mechanics framework and implemented using the standard finite element method. With no large penalty constant, the stiffness matrix of the system will in general be well-conditioned, which is of great significance for quasi-static analysis. Three numerical examples are presented to illustrate the capability of the proposed method. Results indicate that with the same mesh configuration, the finite element computation based on the surface integral approach is faster and more accurate than the volume integral based approach. In addition, the proposed approach is energy preserving even in a very long dynamic simulation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

External control of electron energy distributions in a dual tandem inductively coupled plasma

The control of electron energy probability functions (EEPFs) in low pressure partially ionized plasmas is typically accomplished through the format of the applied power. For example, through the use of pulse power, the EEPF can be modulated to produce shapes not possible under continuous wave excitation. This technique uses internal control. In this paper, we discuss a method for external control of EEPFs by transport of electrons between separately powered inductively coupled plasmas (ICPs). The reactor incorporates dual ICP sources (main and auxiliary) in a tandem geometry whose plasma volumes are separated by a grid. The auxiliary ICP is continuously powered while the main ICP is pulsed. Langmuir probe measurements of the EEPFs during the afterglow of the main ICP suggests that transport of hot electrons from the auxiliary plasma provided what is effectively an external source of energetic electrons. The tail of the EEPF and bulk electron temperature were then elevated in the afterglow of the main ICP by this external source of power. Results from a computer simulation for the evolution of the EEPFs concur with measured trends.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

A Fast and Accurate Reduced-Order Model for High-Intensity Transferred Arc Discharges

Arc discharges are widely used in welding, plasma smelting, and other industrial processes, where variations in operating conditions strongly affect arc stability, temperature distribution, and energy transfer. Accurate modeling of these phenomena typically requires computationally expensive high-fidelity simulations. This study presents a hierarchy of three arc discharge models with progressively reduced physical fidelity. The high-fidelity model provides a fully physics-resolved reference, the reduced-order model reproduces the dominant thermal and flow characteristics of the arc with reasonable accuracy, and the Elenbaas-Heller model captures key trends in a simplified, rapid formulation. This hierarchy demonstrates that reduced-order model can effectively balance predictive fidelity and computational efficiency, providing practical tools for arc simulation and parametric studies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

False vacuum decay and nucleation dynamics in neutral atom systems

Metastable states of quantum many-body systems with confinement offer a means to simulate false vacuum phenomenology, including nonequilibrium dynamical processes like decay by nucleation, in truncated limits. Recent work has examined the decay process in one-dimensional (1D) ferromagnetic Ising spins and superfluids. Here, in this paper, we study nucleation dynamics in 1D antiferromagnetic neutral atom chains with Rydberg interactions, using both numerical simulations and analytic modeling. We apply a staggered local detuning field to generate the metastable and ground states. Our efforts focus on two dynamical regimes: decay and annealing. In the first, we corroborate the phenomenological decay rate scaling and determine the associated parameter range for the decay process; in the second, we uncover and elucidate a procedure to anneal the metastable state from the initial to the final system, with intermediate nucleation events. We further propose experimental protocols to prepare the required states and perform quenches on near-term neutral atom quantum simulators, examining the experimental feasibility of our proposed setup and parameter regime.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

First-principles simulations of warm dense lithium fluoride

Here we perform first-principles path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of LiF. Our simulations cover a wide density-temperature range of 2.08–15.70g cm -3 and 10 4 –10 9 K. Since PIMC and DFT-MD accurately treat effects of atomic shell structure, we find a pronounced compression maximum and a shoulder on the principal Hugoniot curve attributed to K-shell and L-shell ionization. The results provide a benchmark for widely used EOS tables, such as SESAME, LEOS, and models. In addition, we compute pair-correlation functions that reveal an evolving plasma structure and ionization process that is driven by thermal and pressure ionization. Finally, we compute electronic density of states of liquid LiF from DFT-MD simulations and find that the electronic gap can remain open with increasing density and temperature to at least 15.7 g cm -3 .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

LLNL Macroscopic Anisotropic Explosives Research at INL National Security Test Range - Test Results

A select team of 23 engineers, scientists, and explosives specialists from LLNL, LANL, INL, and Marine Raiders from Marine Special Operations Command (MARSOC) and U.S. Special Operations Command (SOCOM) assembled during the second week of November at the INL National Security Test Range near Idaho Falls to investigate and demonstrate fundamental principles of explosives anisotropy. Today's explosives are isotropic in their detonation performance. That is, no matter what direction a detonation runs through bulk explosive, the performance is the same; whereas, anisotropic explosives exhibit different performance, depending on which direction the detonation wave moves through the explosive. The ANISO Team worked in subfreezing temperatures on the Snake River Plain, carrying out 55 experimental explosives shots in four days that lead to a clear understanding of the performance and behavior of an assembly of small, linerless, C4 shaped charges. These shots clearly demonstrated, for the first time, on a macroscopic scale, the principle of anisotropy in measured progression of the detonation through the explosive assembly. The outputs of nine piezo timing pins in the explosive assembly clearly showed detonation progressing through the assembly faster than nominal detonation velocity and moving slower than nominal detonation velocity in the opposite direction. Basic data from these experiments will be used to design and construct explosives assemblies that will be shot in the LLNL High Explosives Applications Facility's (HEAF). These experimental tests will provide refined basic data that will then be used by modelers to develop high explosives models. Computer simulations using these models will then be run to predict performance and design inhomogeneous, anisotropic bulk explosive charges that will be tested at LLNL.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2014

Multilevel Monte Carlo simulation of Coulomb collisions

We present a new, for plasma physics, highly efficient multilevel Monte Carlo numerical method for simulating Coulomb collisions. The method separates and optimally minimizes the finite-timestep and finite-sampling errors inherent in the Langevin representation of the Landau–Fokker–Planck equation. It does so by combining multiple solutions to the underlying equations with varying numbers of timesteps. For a desired level of accuracy ε, the computational cost of the method is O(ε{sup −2}) or O(ε{sup −2}(lnε){sup 2}), depending on the underlying discretization, Milstein or Euler–Maruyama respectively. This is to be contrasted with a cost of O(ε{sup −3}) for direct simulation Monte Carlo or binary collision methods. We successfully demonstrate the method with a classic beam diffusion test case in 2D, making use of the Lévy area approximation for the correlated Milstein cross terms, and generating a computational saving of a factor of 100 for ε=10{sup −5}. We discuss the importance of the method for problems in which collisions constitute the computational rate limiting step, and its limitations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Model Order Reduction Algorithm for Estimating the Absorption Spectrum

The ab initio description of the spectral interior of the absorption spectrum poses both a theoretical and computational challenge for modern electronic structure theory. Due to the often spectrally dense character of this domain in the quantum propagator’s eigenspectrum for medium-to-large sized systems, traditional approaches based on the partial diagonalization of the propagator often encounter oscillatory and stagnating convergence. Electronic structure methods which solve the molecular response problem through the solution of spectrally shifted linear systems, such as the complex polarization propagator, offer an alternative approach which is agnostic to the underlying spectral density or domain location. This generality comes at a seemingly high computational cost associated with solving a large linear system for each spectral shift in some discretization of the spectral domain of interest. In this work, we present a novel, adaptive solution to this high computational overhead based on model order reduction techniques via interpolation. Model order reduction reduces the computational complexity of mathematical models and is ubiquitous in the simulation of dynamical systems and control theory. The efficiency and effectiveness of the proposed algorithm in the ab initio prediction of X-ray absorption spectra is demonstrated using a test set of challenging water clusters which are spectrally dense in the neighborhood of the oxygen K-edge. On the basis of a single, user defined tolerance we automatically determine the order of the reduced models and approximate the absorption spectrum up to the given tolerance. We also illustrate that, for the systems studied, the automatically determined model order increases logarithmically with the problem dimension, compared to a linear increase of the number of eigenvalues within the energy window. Furthermore, we observed that the computational cost of the proposed algorithm only scales quadratically with respect to the problem dimension.

IDREAM, K-Edge, theoretical, computational, electr↗
DOE OSTI2024

A-B Transition in Superfluid $^3$He and Cosmological Phase Transitions

First-order phase transitions in the very early universe are a prediction of many extensions of the Standard Model of particle physics and could provide the departure from equilibrium needed for a dynamical explanation of the baryon asymmetry of the Universe. They could also produce gravitational waves of a frequency observable by future space-based detectors such as the Laser Interferometer Space Antenna. All calculations of the gravitational wave power spectrum rely on a relativistic version of the classical nucleation theory of Cahn-Hilliard and Langer, due to Coleman and Linde. The high purity and precise control of pressure and temperature achievable in the laboratory made the first-order A to B transition of superfluid $^3$He ideal for test of classical nucleation theory. As Leggett and others have noted, the theory fails dramatically. The lifetime of the metastable A phase is measurable, typically of order minutes to hours, far faster than classical nucleation theory predicts. If the nucleation of B phase from the supercooled A phase is due to a new, rapid intrinsic mechanism that would have implications for first-order cosmological phase transitions as well as predictions for gravitational wave production in the early universe. Here we discuss studies of the A-B phase transition dynamics in $^3$He, both experimental and theoretical, and show how the computational technology for cosmological phase transition can be used to simulate the dynamics of the A-B transition, support the experimental investigations of the A-B transition in the QUEST-DMC collaboration with the goal of identifying and quantifying the mechanism(s) responsible for nucleation of stable phases in ultra-pure metastable quantum phases.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Frequency-independent approach to calculate physical optics radiations with the quadratic concave phase variations

In this work, we develop the numerical steepest descent path (NSDP) method to calculate the physical optics (PO) radiations with the quadratic concave phase variations. With the surface integral equation method, the physical optics (PO) scattered fields are formulated and further reduced to the surface integrals. The high frequency physical critical points contributions, including the stationary phase points, the boundary resonance points and the vertex points are comprehensively studied via the proposed NSDP method. The key contributions of this work are twofold. One is that together with the PO integrals taking the quadratic parabolic and hyperbolic phase terms, this work makes the NSDP theory be complete for treating the PO integrals with quadratic phase variations. Another is that, in order to illustrate the transition effect of the high frequency physical critical points, in this work, we consider and further extend the NSDP method to calculate the PO integrals with the coalescence of the high frequency critical points. Numerical results for the highly oscillatory PO integral with the coalescence of the critical points are given to verify the efficiency of the proposed NSDP method. The NSDP method could achieve the frequency independent computational workload and error controllable accuracy in all the numerical experiments, especially for the case of the coalescence of the high frequency critical points.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗