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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
NASA NTRS2002

Microgravity: Molecular Dynamics Simulations at the NCCS Probe the Behavior of Liquids in Low Gravity

The life of the very small, whether in something as complicated as a human cell or as simple as a drop of water, is of fundamental scientific interest: By knowing how a tiny amount of material reacts to changes in its environment, scientists maybe able to answer questions about how a bulk of material would react to comparable changes. NASA is in the forefront of computational research into a broad range of basic scientific questions about fluid dynamics and the nature of liquid boundary instability. For example, one important issue for the space program is how drops of water and other materials will behave in the low-gravity environment of space and how the low gravity will affect the transport and containment of these materials. Accurate prediction of this behavior is among the aims of a set of molecular dynamics experiments carried out on the NCCSs Cray supercomputers. In conventional computational studies of materials, matter is treated as continuous - a macroscopic whole without regard to its molecular parts - and the behavior patterns of the matter in various physical environments are studied using well-established differential equations and mathematical parameters based on physical properties such as compressibility density, heat capacity, and vapor pressure of the bulk material.

Source record↗
DOE OSTI2015

Uncertainty quantification for nuclear density functional theory and information content of new measurements

Statistical tools of uncertainty quantification can be used to assess the information content of measured observables with respect to present-day theoretical models, to estimate model errors and thereby improve predictive capability, to extrapolate beyond the regions reached by experiment, and to provide meaningful input to applications and planned measurements. To showcase new opportunities offered by such tools, we make a rigorous analysis of theoretical statistical uncertainties in nuclear density functional theory using Bayesian inference methods. By considering the recent mass measurements from the Canadian Penning Trap at Argonne National Laboratory, we demonstrate how the Bayesian analysis and a direct least-squares optimization, combined with high-performance computing, can be used to assess the information content of the new data with respect to a model based on the Skyrme energy density functional approach. Employing the posterior probability distribution computed with a Gaussian process emulator, we apply the Bayesian framework to propagate theoretical statistical uncertainties in predictions of nuclear masses, two-neutron dripline, and fission barriers. Overall, we find that the new mass measurements do not impose a constraint that is strong enough to lead to significant changes in the model parameters. In addition, the example discussed in this study sets the stage for quantifying and maximizing the impact of new measurements with respect to current modeling and guiding future experimental efforts, thus enhancing the experiment-theory cycle in the scientific method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Second Order System Study

During my education in mathematics, engineering and physics, I learned transform pairs and their usage mechanics but I never remember seeing the derivations of the solutions to second order ordinary differential equations (ODE) and difference equations. A solution to a question posed in a potential funder meeting put me on a path to solving second order systems using the five principal Fourier based methods: Fourier transform (FT), Z-transform (ZT), discrete time Fourier transform (DTFT), discrete Fourier transform (DFT) and Laplace transform (LT).

42 ENGINEERING↗
DOE OSTI2016

2016 KIVA-hpFE Development: A Robust and Accurate Engine Modeling Software

Los Alamos National Laboratory and its collaborators are facilitating engine modeling by improving accuracy and robustness of the modeling, and improving the robustness of software. We also continue to improve the physical modeling methods. We are developing and implementing new mathematical algorithms, those that represent the physics within an engine. We provide software that others may use directly or that they may alter with various models e.g., sophisticated chemical kinetics, different turbulent closure methods or other fuel injection and spray systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Pauli potential formalism at finite temperature

At zero temperature, the Pauli potential—the functional derivative of the Pauli kinetic energy density functional—is the key to the accuracy of the orbital-free density functional theory (OFDFT) as it is supposed to capture all the effects associated with the Pauli exclusion principle. Here, we extend this concept to finite temperature by defining Pauli free energy and the modified Pauli free energy, both representing the natural generalizations of the Pauli term from zero- T to finite- T . We discuss their physical interpretation, the mathematical nuances, and the applicability, arguing that the modified Pauli potential should be used as an extension of the zero- T counterpart within the OF-DFT framework. Through analytical and numerical methods, we then analyze some of the exact properties concerning the modified Pauli free- and kinetic-energy terms and examine the temperature dependence of the modified Pauli potential.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Atomic Data and Their Application in Calculation of Plasma Radiative Properties

The Atomic and Molecular Data Research Center in the Institute of Applied Physics and Computational Mathematics has developed systemic code suites to calculate the atomic data including energy levels, cross sections and/or rate coefficients for radiative transition and electron collision with ion. Based on the data, codes were developed to calculate the radiative properties of both local-thermodynamic-equilibrium (LTE) and non-LTE plasmas in the framework of detailed configuration accounting model and detailed level accounting model. The recent work of above aspects, as well as the recent activities of Chinese Research Association of Atomic and Molecular Data will be introduced.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Uniform and Half‐Space Models for Magnetic Dipole Sources in a Conducting Medium: I. Theory and Results

Underground nuclear events result in electromagnetic signals near the event location. Of particular interest, because its signal can be potentially enhanced by the use of large cavities to decouple the seismic signal, is the generation of an EMP signal within the nuclear detonation (NUDET) cavity, from the formation of a bubble in the local magnetic field. This mechanism is equivalent to a buried time varying magnetic dipole. In order to model such signals Los Alamos National Laboratory is developing a detailed model for the propagation of RF signals from buried sources to nearby sensors, with a focus on sources that are magnetic dipole in character. In order to validate this code, models for simple geometries involving magnetic dipole sources have been implemented. These models represent the fields from vertical and horizontal dipoles in cylindrical coordinates, either in a uniform linear isotropic electrical medium, or in a space consisting of two half spaces interfacing at the plane z=0, with the upper half space having the electrical properties of free space and the lower half space having arbitrary linear conductivity and electrical permittivity. While primarily intended for the validation of the more detailed model, the shorter turnaround time of these models facilitates the study of the general properties of geomagnetic bubble signals. This report summarizes the theory and example results for those models. The use of the model for model validation is illustrated with the near and surface fields for dipoles with Gaussian time dependence. Also examined are the surface fields expected for the geomagnetic bubble predicted by the numerical model of Kovalenko et al for a 1 kt nuclear detonation. The model of Kovalenko et al was also rescaled to allow comparison with Zablocki’s electric field observations for Bilby, Event III, and Event V. While the rescaled Kovalenko et al model had approximately the right time scale for the duration of the main peak, and a slower fall than rise also in qualitative agreement with the observations, the predicted signals had very different polarizations, were too low by more than an order of magnitude, and had less temporal structure. A simple comparison with the vertical B field data of Sweeney, where the detailed event geometries and yields are classified, but the sensor range and bounds on the yields are given, suggest that the scaled Kovalenko et al model gives too small a peak field compared to observations for that data set as well, except perhaps for the Borate event. A companion report will give a detailed discussion of the implementation and code.

58 GEOSCIENCES↗
DOE OSTI2016

RELAP-7 Theory Manual

This document summarizes the physical models and mathematical formulations used in the RELAP-7 code. In summary, the MOOSE based RELAP-7 code development is an ongoing effort. The MOOSE framework enables rapid development of the RELAP-7 code. The developmental efforts and results demonstrate that the RELAP-7 project is on a path to success. This theory manual documents the main features implemented into the RELAP-7 code. Because the code is an ongoing development effort, this RELAP-7 Theory Manual will evolve with periodic updates to keep it current with the state of the development, implementation, and model additions/revisions.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2026

Stacked reverberation mapping of high-redshift quasars in DESI. I. Feasibility analysis

The broad-line region of quasars has long been probed by reverberation mapping techniques that measure time lags between continuum and broad emission-line variations. Stacked reverberation mapping has been proposed as a less observationally expensive alternative to traditional methods. This ensemble approach also reduces biases from small-number statistics. The Dark Energy Spectroscopic Instrument (DESI) is conducting the most extensive spectroscopic survey of quasars to date. We create mock light curves emulating expected DESI quasar observations at redshifts $1.48\lt z\lt 5.2$ and luminosities $44.68 \le \log \lambda L_{1350 \mathring{\rm A}{}} / \mathrm{erg\, s^{-1}} \le 45.99$ to test stacked reverberation mapping feasibility using sparse spectroscopic data paired with well-sampled photometric data. The pipeline, using the lag estimation code JAVELIN (Just Another Vehicle for Estimating Lags In Nuclei), successfully recovers the simulated C IV lags within 1σ of the true values using spectroscopic light curves composed of only a few spectral epochs (2–10) with irregular cadences. We investigate how observational factors, including C IV flux error magnitude, number of stacked quasars, and spectral epoch count, affect performance. This work motivates a pathway for future stacked reverberation mapping projects with large-scale spectroscopic surveys of quasars having $\ge 2$ spectroscopic observations. Our results suggest an economical alternative for constraining and extending the radius–luminosity relation to higher redshifts and luminosities. Subsequently, this relation can be employed more reliably in single-epoch black hole mass measurements and quasar cosmology in these distant regimes.

quasars: general, quasars: supermassive black hole↗
DOE OSTI2014

Recent advances in theoretical and numerical studies of wire array Z-pinch in the IAPCM

Fast Z-pinch has produced the most powerful X-ray radiation source in laboratory and also shows the possibility to drive inertial confinement fusion (ICF). Recent advances in wire-array Z-pinch researches at the Institute of Applied Physics and Computational Mathematics are presented in this paper. A typical wire array Z-pinch process has three phases: wire plasma formation and ablation, implosion and the MRT instability development, stagnation and radiation. A mass injection model with azimuthal modulation coefficient is used to describe the wire initiation, and the dynamics of ablated plasmas of wire-array Z-pinches in (r, θ) geometry is numerically studied. In the implosion phase, a two-dimensional(r, z) three temperature radiation MHD code MARED has been developed to investigate the development of the Magneto-Rayleigh-Taylor(MRT) instability. We also analyze the implosion modes of nested wire-array and find that the inner wire-array is hardly affected before the impaction of the outer wire-array. While the plasma accelerated to high speed in the implosion stage stagnates on the axis, abundant x-ray radiation is produced. The energy spectrum of the radiation and the production mechanism are investigated. The computational x-ray pulse shows a reasonable agreement with the experimental result. We also suggest that using alloyed wire-arrays can increase multi-keV K-shell yield by decreasing the opacity of K-shell lines. In addition, we use a detailed circuit model to study the energy coupling between the generator and the Z-pinch implosion. Recently, we are concentrating on the problems of Z-pinch driven ICF, such as dynamic hohlraum and capsule implosions. Our numerical investigations on the interaction of wire-array Z-pinches on foam convertors show qualitative agreements with experimental results on the “Qiangguang I” facility. An integrated two-dimensional simulation of dynamic hohlraum driven capsule implosion provides us the physical insights of wire-array plasma acceleration, shock generation and production, hohlraum formation, radiation ablation and fuel compression.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

WTEC Panel Report on International Assessment of Research and Development in Simulation-Based Engineering and Science

This WTEC panel report assesses the international research and development activities in the field of Simulation- Based Engineering and Science (SBE&S). SBE&S involves the use of computer modeling and simulation to solve mathematical formulations of physical models of engineered and natural systems. SBE&S today has reached a level of predictive capability that it now firmly complements the traditional pillars of theory and experimentation/observation. As a result, computer simulation is more pervasive today – and having more impact – than at any other time in human history. Many critical technologies, including those to develop new energy sources and to shift the cost-benefit factors in healthcare, are on the horizon that cannot be understood, developed, or utilized without simulation. A panel of experts reviewed and assessed the state of the art in SBE&S as well as levels of activity overseas in the broad thematic areas of life sciences and medicine, materials, and energy and sustainability; and in the crosscutting issues of next generation hardware and algorithms; software development; engineering simulations; validation, verification, and uncertainty quantification; multiscale modeling and simulation; and SBE&S education. The panel hosted a U.S. baseline workshop, conducted a bibliometric analysis, consulted numerous experts and reports, and visited 59 institutions and companies throughout East Asia and Western Europe to explore the active research projects in those institutions, the computational infrastructure used for the projects, the funding schemes that enable the research, the collaborative interactions among universities, national laboratories, and corporate research centers, and workforce needs and development for SBE&S.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

A mechanistic modeling framework for gas-phase adsorption kinetics and fixed-bed transport

Adsorption is a complex physicochemical process involving interparticle transport, interphase mass-transfer, intraparticle diffusion, and surface reactions. Although the exact description of the adsorption process will inevitably vary from system to system, it will always be governed by those primary mechanisms. Thus, by devising a model framework that can inherently include those mechanisms, it would be possible to create a modeling platform on which many different adsorption problems could be solved numerically. In order to accomplish this task, a generalized 1-D conservation law model was created to include the necessary mechanisms of adsorption on several different geometrical domains. Specific model applications for adsorption were developed under that framework and validated using experimental data available in literature or obtained in this work. This modeling platform makes it easier to model various adsorption problems and develop new adsorption models because of the common treatment of the mathematics governing the physical processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Nonlinear Elastic Plate in a Flow of Gas: Recent Results and Conjectures

We give a survey of recent results on flow-structure interactions modeled by a modified wave equation coupled at an interface with equations of nonlinear elasticity. Both subsonic and supersonic flow velocities are considered. The focus of the discussion here is on the interesting mathematical aspects of physical phenomena occurring in aeroelasticity, such as flutter and divergence. This leads to a partial differential equation treatment of issues such as well-posedness of finite energy solutions, and long-time (asymptotic) behavior. The latter includes theory of asymptotic stability, convergence to equilibria, and to global attracting sets. We complete the discussion with several well known observations and conjectures based on experimental/numerical studies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Minimizing Optimal Transport for Functions with Fixed-Size Nodal Sets

Consider the class of zero-mean functions with fixed L ∞ and L 1 norms and exactly N ϵ N nodal points. Which functions f minimize W p (f + ,f – ), the Wasserstein distance between the measures whose densities are the positive and negative parts? We provide a complete solution to this minimization problem on the line and the circle, which provides sharp constants for previously proven “uncertainty principle”-type inequalities, i.e., lower bounds on N • W p (f + ,f – ). We further show that, while such inequalities hold in many metric measure spaces, they are no longer sharp when the non-branching assumption is violated; indeed, for metric star-graphs, the optimal lower bound on W p (f + ,f – ) is not inversely proportional to the size of the nodal set, N. Here, based on similar reductions, we make connections between the analogous problem of minimizing W p (f + ,f – ) for f defined on Ω C R d with an equivalent optimal domain partition problem.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

An energy-dependent numerical model for the condensation probability, γ j

The “condensation” probability, γ j , is an important variable in the preequilibrium stage of nuclear spallation reactions. It represents the probability that p j excited nucleons (excitons) will “condense” to form complex particle type j in the excited residual nucleus. In addition, it has a significant impact on the emission width, or probability of emitting fragment type j from the residual nucleus. Previous formulations for γ j were energy-independent and valid for fragments up to 4 He only. This paper explores the formulation of a new model for γ j , one which is energy-dependent and valid for up to 28 Mg, and which provides improved fits compared to experimental fragment spectra.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗