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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 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Outlook on texture evolution in additively manufactured stainless steels: Prospects for hydrogen embrittlement resistance, overview of mechanical, and solidification behavior

Abstract Realizing application specific manufacture with fusion-based additive manufacturing (F-BAM) processes requires understanding of the physical phenomena that drive evolution of microstructural attributes, such as texture. Current approaches for understanding texture evolution in F-BAM are majorly considerate of the phenomena occurring only during solidification. This hinders the comprehensive understanding and control of texture during F-BAM. In this perspective article, we discuss several physical phenomena occurring during and after solidification that can determine texture in F-BAM processed stainless steels (SS). A crystal plasticity-coupled hydrogen adsorption-diffusion modeling framework is also leveraged to demonstrate the prospects of grain boundary engineering with F-BAM for enhanced hydrogen embrittlement resistance of SS. Implications of varying thermokinetics in F-BAM for solidification behavior of SS are discussed. Additionally, microstructural attributes that are key to high temperature mechanical performance of SS are highlighted. Considerations as outlined in this perspective article will enable grain boundary engineering and application specific microstructural design of SS with F-BAM. Graphical abstract

36 MATERIALS SCIENCE↗
DOE OSTI2024

High-dimensional and permutation invariant anomaly detection

Methods for anomaly detection of new physics processes are often limited to low-dimensional spaces due to the difficulty of learning high-dimensional probability densities. Particularly at the constituent level, incorporating desirable properties such as permutation invariance and variable-length inputs becomes difficult within popular density estimation methods. In this work, we introduce a permutation-invariant density estimator for particle physics data based on diffusion models, specifically designed to handle variable-length inputs. We demonstrate the efficacy of our methodology by utilizing the learned density as a permutation-invariant anomaly detection score, effectively identifying jets with low likelihood under the background-only hypothesis. To validate our density estimation method, we investigate the ratio of learned densities and compare to those obtained by a supervised classification algorithm.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Natural Tracers and Multi-Scale Assessment of Caprock Sealing Behavior: A Case Study of the Kirtland Formation, San Juan Basin

The assessment of caprocks for geologic CO{sub 2} storage is a multi-scale endeavor. Investigation of a regional caprock - the Kirtland Formation, San Juan Basin, USA - at the pore-network scale indicates high capillary sealing capacity and low permeabilities. Core and wellscale data, however, indicate a potential seal bypass system as evidenced by multiple mineralized fractures and methane gas saturations within the caprock. Our interpretation of {sup 4}He concentrations, measured at the top and bottom of the caprock, suggests low fluid fluxes through the caprock: (1) Of the total {sup 4}He produced in situ (i.e., at the locations of sampling) by uranium and thorium decay since deposition of the Kirtland Formation, a large portion still resides in the pore fluids. (2) Simple advection-only and advection-diffusion models, using the measured {sup 4}He concentrations, indicate low permeability ({approx}10-20 m{sup 2} or lower) for the thickness of the Kirtland Formation. These findings, however, do not guarantee the lack of a large-scale bypass system. The measured data, located near the boundary conditions of the models (i.e., the overlying and underlying aquifers), limit our testing of conceptual models and the sensitivity of model parameterization. Thus, we suggest approaches for future studies to better assess the presence or lack of a seal bypass system at this particular site and for other sites in general.

03 NATURAL GAS↗
DOE OSTI2011

On the Origin of Radiation Growth of HCP Crystals

The aim of the present work is to study theoretically the radiation growth (RG) of hcp-type materials with a particular focus on the effect of one-dimensionally (1-D) migrating clusters of self-interstitial atoms (SIAs), which are steadily produced in displacement cascades under neutron or heavy-ion irradiation. A reaction-diffusion model is developed for the description of RG in single hcp-type metallic crystals. The model reproduces all RG stages observed in neutron-irradiated annealed samples of pure Zr and Zr alloys, such as high strain rate at low, strain saturation at intermediate and breakaway growth at relatively high irradiation doses. In addition, it accounts for the striking observations of negative strains in prismatic directions and coexistence of vacancy- and SIA-type prismatic loops. The role of cold work in RG behavior and alignment of the vacancy-type loops along basal planes are revealed and the maximum strain rate is estimated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Partial Support for the Federal Committee for Meteorological Services and Supporting Research (Final Report)

The OFCM sponsored a session within the 16th annual George Mason University Atmospheric Transport and Diffusion Modeling Conference. The theme of the session was Identifying the Research Needs and Current/Planned Research Projects within the Operational and Research Planetary Boundary Layer Interagency Community. Subject matter experts (SME) from the NWS, U.S. Department of Energy, and the National Center for Atmospheric Research participated in the session’s panel discussion. The OFCM-sponsored special session SMEs identified the following areas as operational and research priorities/requirements: Transitioning from planetary boundary layer (PBL) schemes to large-scale eddy simulation; Separating out waves from turbulence and understanding when and how to simulate internal waves degenerating into turbulence; Treating stable boundary layers and unstable boundary layers as separate entities; Increasing the capacity to observe heterogenous boundary layers and to use these observations to improve data assimilation; Dealing with terrain (in all its variations) in a more appropriate way; Conducting a coordinated, joint field program to address the priorities/requirements listed above. The Federal Coordinator brought the results of the successful forum to the attention of the broader interagency PBL community with the goal of eliciting from that community how best to proceed in meeting the operational and research requirements articulated at the special session. On December 16, 2011, the Federal Coordinator also convened a meeting of the Interdepartmental Committee for Meteorological Services and Supporting Research (ICMSSR), a committee with members from 12 federal agencies, including DOE. One of the topics addressed at the meeting was the status of coupling ATD models and the impact across the federal meteorological community. A status report was provided to all ICMSSR members.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Entropy Stable Discretization of Compressible Flows in Thermochemical Nonequilibrium

Entropy stable numerical methods for compressible flow have been demonstrated to exhibit better robustness than purely linearly stable methods and need less overall artificial dissipation for long simulations in subsonic and transonic flows. In this work we seek to extend these benefits to multicomponent, multitemperature flows in thermochemical nonequilibrium such as combustion and hypersonic flight. We first derive entropy functions that symmetrize the governing equations and allow stability proofs for such systems. The impact of diffusion model selection on provable entropy stability is considered in detail, including both rigorous models of irreversible thermodynamics and simplified models of greater practical interest. Based on the proven entropy functions we develop affordable, entropy conservative two-point flux functions for solution in conservation form. We derive entropy conservative fluxes for calorically and thermally perfect mixtures, with heat capacities described by either polynomials of the temperature or formulas from statistical thermodynamics.

42 ENGINEERING↗
DOE OSTI2013

Probing Hohlraum Plasma Conditions by Neutronics From Fusion in the Hohlraum Volume

We propose a novel technique to measure the ion temperature in ignition scale hohlraums, namely by filling the hohlraum with DT gas. Quantifying the neutron production within the hohlraum volume (in space and time) will help measure the ion temperature. Varying the amount of cross beam energy transfer (CBET) is predicted to affect the ion temperature due to saturation effects. By varying CBET (via wavelength choices in the beams) we could monitor the DT production as a measure of this ion heating effect. Ion diffusion models in the simulations can also be tested in this manner.

Rosen, M. D.↗
DOE OSTI2025

Developing the Science Basis for Understanding Polymer Encapsulant Degradation Mechanisms: DuraMAT 2.0 Final Project Report

Polymeric encapsulants are essential materials in photovoltaic modules, protecting sensitive electronics from the environment while providing mechanical integrity to the multilayered assembly. However, these polymeric materials are susceptible to degradation processes driven by the ingress of environmental species, ultraviolet radiation, thermal stresses, and mechanical loading. In this study, we employ a combined atomistic simulation and accelerated aging experimental approach to study the molecular-scale mechanisms of encapsulant degradation. Classical molecular dynamics simulations quantify the diffusion of environmental and degradation species through the polymer matrix, producing composition-specific diffusion coefficients. Reactive simulations characterize activation energy barriers and reaction rate constants for key chemical pathways. In parallel, thermal-desorption analyses coupled with mass spectrometry monitor the emergence and concentration profiles of degradation products under controlled stressor conditions. By integrating simulation and experiment, we establish quantitative correlations between polymer composition, species diffusivity, and chemical reactivity. We anticipate that these relations and quantitative values could serve as high-fidelity inputs to reaction-diffusion models, enabling physics-informed lifetime predictions and guiding the design of more durable encapsulant materials for solar energy applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Global particle buildup simulations with gas puff scan: application to WEST discharge

This paper deals with the distribution of sources, transport, and exhaust of particles in a tokamak. Knowledge and understanding of all the physical phenomena involved in the global particle buildup are necessary to study and predict density regimes and subsequently to develop optimized scenarios for tokamak operation in order to control heat and particle exhaust. Neutral particles and their interactions with plasma are central in this perspective. This paper discusses the impact of varying the intensity of particle fueling in 2D transport simulations of a WEST discharge. Simulations are performed with an updated version of SOLEDGE-HDG that allows a more realistic transport of neutrals using a self-consistent diffusive model based on charge exchange and ionization processes. New code capabilities allow the entire WEST poloidal cross section to be simulated in a realistic configuration for both geometry and the range of control parameters. A gas puff scan illustrates the main features of the sheath-limited, high-recycling, and detached regimes, such as the buildup of the temperature gradient and the pressure drop in the scrape-off layer (SOL), the target temperature falling to 1 eV, and the ionization source moving away from the targets, as well as the particle flux rollover. A crude estimate of wall erosion is also provided, showing the respective role of each plasma wall component in each of these regimes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Advances in Computational Approaches for Estimating Passive Permeability in Drug Discovery

Passive permeation of cellular membranes is a key feature of many therapeutics. The relevance of passive permeability spans all biological systems as they all employ biomembranes for compartmentalization. A variety of computational techniques are currently utilized and under active development to facilitate the characterization of passive permeability. These methods include lipophilicity relations, molecular dynamics simulations, and machine learning, which vary in accuracy, complexity, and computational cost. This review briefly introduces the underlying theories, such as the prominent inhomogeneous solubility diffusion model, and covers a number of recent applications. Various machine-learning applications, which have demonstrated good potential for high-volume, data-driven permeability predictions, are also discussed. Due to the confluence of novel computational methods and next-generation exascale computers, we anticipate an exciting future for computationally driven permeability predictions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Environmental forcing does not induce diel or synoptic variation in the carbon isotope content of forest soil respiration

Recent studies have examined temporal fluctuations in the amount and carbon isotope content (δ 13 C) of CO 2 produced by the respiration of roots and soil organisms. These changes have been correlated with diel cycles of environmental forcing (e.g., sunlight and soil temperature) and with synoptic-scale atmospheric motion (e.g., rain events and pressure-induced ventilation). We used an extensive suite of measurements to examine soil respiration over 2 months in a subalpine forest in Colorado, USA (the Niwot Ridge AmeriFlux forest). Observations included automated measurements of CO 2 and δ 13 C of CO 2 in the soil efflux, the soil gas profile, and forest air. There was strong diel variability in soil efflux but no diel change in the δ 13 C of the soil efflux (δ R ) or the CO 2 produced by biological activity in the soil (δ J ). Following rain, soil efflux increased significantly, but δ R and δ J did not change. Temporal variation in the δ 13 C of the soil efflux was unrelated to measured environmental variables, and we failed to find an explanation for this unexpected result. Measurements of the δ 13 C of the soil efflux with chambers agreed closely with independent observations of the isotopic composition of soil CO 2 production derived from soil gas well measurements. Deeper in the soil profile and at the soil surface, results confirmed established theory regarding diffusive soil gas transport and isotopic fractionation. Deviation from best-fit diffusion model results at the shallower depths illuminated a pump-induced ventilation artifact that should be anticipated and avoided in future studies. There was no evidence of natural pressure-induced ventilation of the deep soil. However, higher variability in δ 13 C of the soil efflux relative to δ 13 C of production derived from soil profile measurements was likely caused by transient pressure-induced transport with small horizontal length scales.

54 ENVIRONMENTAL SCIENCES↗