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At least 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
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↗
DOE OSTI2012

Measurement of the Cosmic Ray e+ plus e- Spectrum from 20 GeV to 1 TeV with the Fermi Large Area Telescope

Designed as a high-sensitivity gamma-ray observatory, the Fermi Large Area Telescope is also an electron detector with a large acceptance exceeding 2 m{sup 2}sr at 300 GeV. Building on the gamma-ray analysis, we have developed an efficient electron detection strategy which provides sufficient background rejection for measurement of the steeply-falling electron spectrum up to 1 TeV. Our high precision data show that the electron spectrum falls with energy as E{sup -3.0} and does not exhibit prominent spectral features. Interpretations in terms of a conventional diffusive model as well as a potential local extra component are briefly discussed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Deuterium Retention in Neutron-Irradiated Single-Crystal Tungsten

A critical challenge for burning plasma operation is to predict tritium behavior (retention and permeation) in plasma-facing components under intense high heat, particle and neutron flux conditions to minimize the in-vessel tritium inventory and the annual operational tritium release to the public and environment. The Task 3 of the US-Japan Joint Project on Technological Assessment of Plasma Facing Components for DEMO Reactors (PHENIX) aims at advancing the scientific understanding of tritium retention in neutron-irradiated tungsten and tungsten alloys for fusion fuel cycle and safety. A combination of thermal desorption spectroscopy, nuclear reaction analysis, and rate-diffusion modeling code (e.g. Tritium Migration Analysis Program) are used to elucidate deuterium behavior in neutron-irradiated tungsten. This paper will discuss one-of-a-kind neutron irradiation under the PHENIX project and recent progress in neutron-irradiated single-crystal and polycrystalline tungsten material irradiated by low-dose neutron and exposed to high-flux deuterium plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2011

A dynamically adaptive wavelet approach to stochastic computations based on polynomial chaos - capturing all scales of random modes on independent grids

Highlights: {yields} New approach for stochastic computations based on polynomial chaos. {yields} Development of dynamically adaptive wavelet multiscale solver using space refinement. {yields} Accurate capture of steep gradients and multiscale features in stochastic problems. {yields} All scales of each random mode are captured on independent grids. {yields} Numerical examples demonstrate the need for different space resolutions per mode. - Abstract: In stochastic computations, or uncertainty quantification methods, the spectral approach based on the polynomial chaos expansion in random space leads to a coupled system of deterministic equations for the coefficients of the expansion. The size of this system increases drastically when the number of independent random variables and/or order of polynomial chaos expansions increases. This is invariably the case for large scale simulations and/or problems involving steep gradients and other multiscale features; such features are variously reflected on each solution component or random/uncertainty mode requiring the development of adaptive methods for their accurate resolution. In this paper we propose a new approach for treating such problems based on a dynamically adaptive wavelet methodology involving space-refinement on physical space that allows all scales of each solution component to be refined independently of the rest. We exemplify this using the convection-diffusion model with random input data and present three numerical examples demonstrating the salient features of the proposed method. Thus we establish a new, elegant and flexible approach for stochastic problems with steep gradients and multiscale features based on polynomial chaos expansions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

Comparison of actinide production in traveling wave and pressurized water reactors

The geopolitical problems associated with civilian nuclear energy production arise in part from the accumulation of transuranics in spent nuclear fuel. A traveling wave reactor is a type of breed-burn reactor that could, if feasible, reduce the overall production of transuranics. In one possible configuration, a cylinder of natural or depleted uranium would be subjected to a fast neutron flux at one end. The neutrons would transmute the uranium, producing plutonium and higher actinides. Under the right conditions, the reactor could become critical, at which point a self-stabilizing fission wave would form and propagate down the length of the reactor cylinder. The neutrons from the fission wave would burn the fissile nuclides and transmute uranium ahead of the wave to produce additional fuel. Fission waves in uranium are driven largely by the production and fission of {sup 239}Pu. Simulations have shown that the fuel burnup can reach values greater than 400 MWd/kgIHM, before fission products poison the reaction. In this work we compare the production of plutonium and minor actinides produced in a fission wave to that of a UOX fueled light water reactor, both on an energy normalized basis. The nuclide concentrations in the spent traveling wave reactor fuel are computed using a one-group diffusion model and are verified using Monte Carlo simulations. In the case of the pressurized water reactor, a multi-group collision probability model is used to generate the nuclide quantities. We find that the traveling wave reactor produces about 0.187 g/MWd/kgIHM of transuranics compared to 0.413 g/MWd/kgIHM for a pressurized water reactor running fuel enriched to 4.95 % and burned to 50 MWd/kgIHM. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2018

Atomistic models of Cu diffusion in CuInSe 2 under variations in composition

Here we construct an analytic model for the composition dependence of the vacancy-mediated Cu diffusion coefficient in undoped CuInSe 2 using parameters from density functional theory. The applicability of this model is supported numerically with kinetic lattice Monte Carlo and Onsager transport tensors. We discuss how this model relates to experimental measurements of Cu diffusion, arguing that our results can account for significant contributions to the bulk diffusion of Cu tracers in non-stoichiometric CuInSe 2 .

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Tropical Cyclone Super Resolution using conditional diffusion denoising probabilistic model from mesoscale simulation to LES

Accurate modeling of tropical cyclone wind fields is essential for the design, risk assessment, and operational planning of offshore energy infrastructure. While mesoscale simulations are widely used thanks to their computational efficiency, they lack the necessary resolution to capture key features such as wind shear and veer profiles as well as the distribution turbulent kinetic energy (TKE). High-fidelity large-eddy simulation (LES) models on the other hand, can resolve turbulent structures and provide a more accurate representation of the complex wind field, albeit at a higher computational cost. To address this modeling gap, we introduce a two-part generative framework to enhance the resolution and physics-capturing ability of mesoscale simulations. First, a reduced-order model based on Karhunen–Loève (KL) decomposition is used to extract dominant spatial modes from one-dimensional mean wind profiles. A multilayer perceptron (MLP) is trained to map mesoscale mode weights to their LES counterparts, enabling accurate reconstruction of vertical velocity profiles. Second, a conditional Diffusion Denoising Probabilistic Model (DDPM) is developed to super-resolve coarse and low-fidelity mesoscale velocity fields, recovering fine-scale turbulence structures and stress distributions. The framework is evaluated across different tropical cyclone intensity categories defined by the Saffir–Simpson scale and demonstrates strong performance in both interpolation and extrapolation tasks. The generated fields accurately reproduce spatial coherence, stress distributions, and spectral energy characteristics observed in LES data. By bridging the fidelity gap between mesoscale and LES outputs, this approach offers a scalable, data-driven solution for enhancing the representation of tropical cyclone wind fields, enabling more robust offshore energy infrastructure systems design in tropical-cyclone-prone areas.

17 WIND ENERGY↗
DOE OSTI2014

Developing A Laser Shockwave Model For Characterizing Diffusion Bonded Interfaces

12. Other advances in QNDE and related topics: Preferred Session Laser-ultrasonics Developing A Laser Shockwave Model For Characterizing Diffusion Bonded Interfaces 41st Annual Review of Progress in Quantitative Nondestructive Evaluation Conference QNDE Conference July 20-25, 2014 Boise Centre 850 West Front Street Boise, Idaho 83702 James A. Smith, Jeffrey M. Lacy, Barry H. Rabin, Idaho National Laboratory, Idaho Falls, ID ABSTRACT: The US National Nuclear Security Agency has a Global Threat Reduction Initiative (GTRI) which is assigned with reducing the worldwide use of high-enriched uranium (HEU). A salient component of that initiative is the conversion of research reactors from HEU to low enriched uranium (LEU) fuels. An innovative fuel is being developed to replace HEU. The new LEU fuel is based on a monolithic fuel made from a U-Mo alloy foil encapsulated in Al-6061 cladding. In order to complete the fuel qualification process, the laser shock technique is being developed to characterize the clad-clad and fuel-clad interface strengths in fresh and irradiated fuel plates. The Laser Shockwave Technique (LST) is being investigated to characterize interface strength in fuel plates. LST is a non-contact method that uses lasers for the generation and detection of large amplitude acoustic waves to characterize interfaces in nuclear fuel plates. However the deposition of laser energy into the containment layer on specimen’s surface is intractably complex. The shock wave energy is inferred from the velocity on the backside and the depth of the impression left on the surface from the high pressure plasma pulse created by the shock laser. To help quantify the stresses and strengths at the interface, a finite element model is being developed and validated by comparing numerical and experimental results for back face velocities and front face depressions with experimental results. This paper will report on initial efforts to develop a finite element model for laser shock.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Coupled diffusion-deformation-damage model for polymers used in hydrogen infrastructure

The soft materials used in the infrastructure of hydrogen storage and distribution systems are vulnerable because exposure to high-pressure hydrogen can lead to mechanical damage and property degradation. Some materials, such as polymers, can undergo mechanical failure due to a phenomenon wherein hydrogen gas diffuses through the polymer chains and occupies preexisting cavities or voids inside the polymer material. If the hydrogen gas pressure is reduced more quickly than hydrogen can diffuse back out of the polymer which is necessary for some applications, the trapped hydrogen gas instead escapes by rupturing the material, causing surface blistering or permanent damage. In this study, a continuum mechanics-based fully coupled diffusion-deformation model with damage is developed to predict the stress distribution and damage propagation while the polymer undergoes rapid decompression failure. The hyperelastic material model, along with the maximum principal strain failure theory, was chosen for this study as it represents the nonlinear material response with brittle failure observed in uniaxial tensile tests perfectly. EPDM polymer was chosen for this study because of its commercial availability and common use in hydrogen storage and distribution system. It has superior mechanical properties, high and low temperature resistance, and certain compounds work well in hydrogen gas. This work is useful for design engineers to alter the parameters while manufacturing polymer composites to increase their performance in a high-pressure hydrogen environment.

Kulkarni, Shank S.↗
DOE OSTI2012

A GENERALIZED MODEL OF NONLINEAR DIFFUSIVE SHOCK ACCELERATION COUPLED TO AN EVOLVING SUPERNOVA REMNANT

To better model the efficient production of cosmic rays (CRs) in supernova remnants (SNRs) with the associated coupling between CR production and SNR dynamics, we have generalized an existing cr-hydro-NEI code to include the following processes: (1) an explicit calculation of the upstream precursor structure including the position-dependent flow speed, density, temperature, and magnetic field strength; (2) a momentum- and space-dependent CR diffusion coefficient; (3) an explicit calculation of magnetic field amplification; (4) calculation of the maximum CR momentum using the amplified magnetic field; (5) a finite Alfven speed for the particle scattering centers; and (6) the ability to accelerate a superthermal seed population of CRs, as well as the ambient thermal plasma. While a great deal of work has been done modeling SNRs, most work has concentrated on either the continuum emission from relativistic electrons or ions or the thermal emission from the shock heated plasma. Our generalized code combines these elements and describes the interplay between CR production and SNR evolution, including the nonlinear coupling of efficient diffusive shock acceleration, based mainly on the work of P. Blasi and coworkers, and a non-equilibrium ionization (NEI) calculation of thermal X-ray line emission. We believe that our generalized model will provide a consistent modeling platform for SNRs, including those interacting with molecular clouds, and improve the interpretation of current and future observations, including the high-quality spectra expected from Astro-H. SNR RX J1713.7-3946 is modeled as an example.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Phosphorus vacancy cluster model for phosphorus diffusion gettering of metals in Si

In this work, we develop models for the gettering of metals in silicon by high phosphorus concentration. We first performed ab initio calculations to determine favorable configurations of complexes involving phosphorus and transition metals (Fe, Cu, Cr, Ni, Ti, Mo, and W). Our ab initio calculations found that the P{sub 4}V cluster, a vacancy surrounded by 4 nearest-neighbor phosphorus atoms, which is the most favorable inactive P species in heavily doped Si, strongly binds metals such as Cu, Cr, Ni, and Fe. Based on the calculated binding energies, we build continuum models to describe the P deactivation and Fe gettering processes with model parameters calibrated against experimental data. In contrast to previous models assuming metal-P{sub 1}V or metal-P{sub 2}V as the gettered species, the binding of metals to P{sub 4}V satisfactorily explains the experimentally observed strong gettering behavior at high phosphorus concentrations.

36 MATERIALS SCIENCE↗
DOE OSTI2013

MODELING THE THERMAL DIFFUSE SOFT AND HARD X-RAY EMISSION IN M17

We present numerical models of very young wind driven superbubbles. The parameters chosen for the simulations correspond to the particular case of the M17 nebula, but are appropriate for any young superbubble in which the wind sources have not completely dispersed their parental cloud. From the simulations, we computed the diffuse emission in the soft ([0.5-1.5] keV) and hard ([1.5-5] keV) X-ray bands. The total luminosity in our simulations agrees with the observations of Hyodo et al., about two orders of magnitude below the prediction of the standard model of Weaver et al.. The difference with respect to the standard (adiabatic) model is the inclusion of radiative cooling, which is still important in such young bubbles. We show that for this type of object the diffuse hard X-ray luminosity is significant compared to that of soft X-rays, contributing as much as 10% of the total luminosity, in contrast with more evolved bubbles where the hard X-ray emission is indeed negligible, being at least four orders of magnitude lower than the soft X-ray emission.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

A fractional model for anomalous diffusion with increased variability: Analysis, algorithms and applications to interface problems

Fractional equations have become the model of choice in several applications where heterogeneities at the microstructure result in anomalous diffusive behavior at the macroscale. Here, we introduce a new fractional operator characterized by a doubly-variable fractional order and possibly truncated interactions. Under certain conditions on the model parameters and on the regularity of the fractional order we show that the corresponding Poisson problem is well-posed. Additionally, we introduce a finite element discretization and describe an efficient implementation of the finite-element matrix assembly in the case of piecewise constant fractional order. Through several numerical tests, we illustrate the improved descriptive power of this new operator across media interfaces. Furthermore, we present one-dimensional and two-dimensional h-convergence results that show that the variable-order model has the same convergence behavior as the constant-order model.

97 MATHEMATICS AND COMPUTING↗