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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Computational models for the berry phase in semiconductor quantum dots

By developing a new model and its finite element implementation, we analyze the Berry phase low-dimensional semiconductor nanostructures, focusing on quantum dots (QDs). In particular, we solve the Schrödinger equation and investigate the evolution of the spin dynamics during the adiabatic transport of the QDs in the 2D plane along circular trajectory. Based on this study, we reveal that the Berry phase is highly sensitive to the Rashba and Dresselhaus spin-orbit lengths.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Computational modeling of electrophotonics nanomaterials: Tunneling in double quantum dots

Single electron localization and tunneling in double quantum dots (DQD) and rings (DQR) and in particular the localized-delocalized states and their spectral distributions are considered in dependence on the geometry of the DQDs (DQRs). The effect of violation of symmetry of DQDs geometry on the tunneling is studied in details. The cases of regular and chaotic geometries are considered. It will be shown that a small violation of symmetry drastically affects localization of electron and that anti-crossing of the levels is the mechanism of tunneling between the localized and delocalized states in DQRs.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Mathematical and computational modeling of the diffraction problems by discrete singularities method

The main objective of this study is reduced the boundary-value problems of scattering and diffraction waves on plane-parallel structures to the singular or hypersingular integral equations. For these cases we use a method of the parametric representations of the integral and pseudo-differential operators. Numerical results of the model scattering problems on periodic and boundary gratings and also on the gratings above a flat screen reflector are presented in this paper.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Dehydration of multilamellar fatty acid membranes: Towards a computational model of the stratum corneum

The level of hydration controls the cohesion between apposed lamellae of saturated free fatty acids found in the lipid matrix of stratum corneum, the outermost layer of mammalian skin. This multilamellar lipid matrix is highly impermeable to water and ions, so that the local hydration shell of its fatty acids may not always be in equilibrium with the acidity and relative humidity, which significantly change over a course of days during skin growth. The homeostasis of the stratum corneum at each moment of its growth likely requires a balance between two factors, which affect in opposite ways the diffusion of hydrophilic species through the stratum corneum: (i) an increase in water order as the lipid lamellae come in closer contact, and (ii) a decrease in water order as the fraction of charged fatty acids is lowered by pH. Herein molecular dynamics simulations are employed to estimate the impact of both effects on water molecules confined between lamellae of fatty acids. Under conditions where membrane undulations are energetically favorable, the charged fatty acids are able to sequester cations around points of contact between lamellae that are fully dehydrated, while essentially maintaining a multilamellar structure for the entire system. This observation suggests that the undulations of the fatty acid lamellae control the diffusion of hydrophilic species through the water phase by altering the positional and rotational order of water molecules in the embedded/occluded “droplets.”

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

Precise control of polymer coated nanopores by nanoparticle additives: Insights from computational modeling

Polymer-nanoparticle composites are a promising new class of materials for creation of controllable nano-patterned surfaces and nanopores. We use coarse-grained molecular dynamics simulations augmented with analytical theory to study the structural transitions of surface grafted polymer layers (brushes) induced by infiltration of nanoparticles that are attracted to the polymers in the layer. We systematically compare two different polymer brush geometries: one where the polymer chains are grafted to a planar surface and the other where the chains are grafted to the inside of a cylindrical nanochannel. We perform a comprehensive study of the effects of the material parameters such as the polymer chain length, chain grafting density, nanoparticle size, strength of attraction between nanoparticles and polymer monomers, and, in the case of the cylindrically grafted brush, the radius of the cylinder. We find a very general behavioral motif for all geometries and parameter values: the height of the polymer brush is non-monotonic in the nanoparticle concentration in solution. As the nanoparticle concentration increases, the brush height first decreases and after passing through a minimum value begins to increase, resulting in the swelling of the nanoparticle infused brush. These morphological features may be useful for devising tunable “smart” nano-devices whose effective dimensions can be reversibly and precisely adjusted by changing the nanoparticle concentration in solution. The results of approximate Self-Consistent Field Theory (SCFT) calculations, applicable in the regime of strong brush stretching, are compared to the simulation results. The SCFT calculations are found to be qualitatively, even semi-quantitatively, accurate when applied within their intended regime of validity, and provide a useful and efficient tool for modeling such materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Mechanism-Based Energy Regularization in Computational Modeling of Quasibrittle Fracture

Abstract Quasibrittle materials are featured by a strain-softening constitutive behavior under many loading scenarios, which could eventually lead to localization instability. It has long been known that strain localization would result in spurious mesh sensitivity in finite element (FE) simulations. Previous studies have shown that, for the case of fully localized damage, the mesh sensitivity can be mitigated through energy regularization of the material constitutive law. However, depending on the loading configuration and structural geometry, quasibrittle structures could exhibit a complex damage process, which involves both localized and diffused damage patterns at different stages of loading. This study presents a generalized energy regularization method that considers the spatial and temporal evolution of damage pattern. The method introduces a localization parameter, which describes the local damage pattern. The localization parameter governs the energy regularization of the constitutive model, which captures the transition from diffused to localized damage during the failure process. The method is cast into an isotropic damage model, and is further extended to rate-dependent behavior. The energy regularization scheme is directly incorporated into the kinetics of damage growth. The model is applied to simulate static and dynamic failures of ceramic specimens. It is shown that the present model is able to effectively mitigate the spurious mesh sensitivity in FE simulations of both types of failure. The present analysis demonstrates the essential role of mechanism-based energy regularization of constitutive relation in FE simulations of quasibrittle fracture.

Mechanics↗
DOE OSTI2013

Long-term safety assessment of trench-type surface repository at Chernobyl, Ukraine - computer model and comparison with results from simplified models

The Radioactive Waste Disposal Facility (RWDF) Buryakovka was constructed in 1986 as part of the intervention measures after the accident at Chernobyl NPP (ChNPP). Today, the surface repository for solid low and intermediate level waste (LILW) is still being operated but its maximum capacity is nearly reached. Long-existing plans for increasing the capacity of the facility shall be implemented in the framework of the European Commission INSC Programme (Instrument for Nuclear Safety Co-operation). Within the first phase of this project, DBE Technology GmbH prepared a safety analysis report of the facility in its current state (SAR) and a preliminary safety analysis report (PSAR) for a future extended facility based on the planned enlargement. In addition to a detailed mathematical model, also simplified models have been developed to verify results of the former one and enhance confidence in the results. Comparison of the results show that - depending on the boundary conditions - simplifications like modeling the multi trench repository as one generic trench might have very limited influence on the overall results compared to the general uncertainties associated with respective long-term calculations. In addition to their value in regard to verification of more complex models which is important to increase confidence in the overall results, such simplified models can also offer the possibility to carry out time consuming calculations like probabilistic calculations or detailed sensitivity analysis in an economic manner. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Computational Modeling of Multi-Pass Rolling Parameters Effect on Resulting Fuel Foil Shape

A focus of the U.S. Department of Energy is to improve production yield and reduce the cost of Low Enriched Uranium (LEU)-molybdenum alloy (U-10Mo) monolithic fuel plates that will be replacing High Enriched Uranium (HEU) oxide dispersion fuels used currently in the United States High Performance Research Reactors (USHPRR). One area of improvement is lowering the high transverse waviness and longitudinal waviness currently present within rolled foils prior to cladding to produce fuel plates. Traditional rolling manufacturing techniques for other metal foils use winders to pull and straighten the foil as it is rolled back and forth to the final thickness. This approach cannot be used to roll thin U-10Mo foils (0.008-0.025” thick) because only small castings can be rolled due to nuclear criticality safety concerns. As a result, the fuel foils are too short (1 m in length) to use traditional winders. Therefore, it is crucial to identify other rolling parameters (i.e., roller friction, axial tension load, roller diameter, and roll pass reduction percent) that might reduce transverse waviness and longitudinal waviness in the rolled fuel foil and develop a high-yield, low-cost multi-pass rolling manufacturing process. This report documents a systematic finite element modeling study to investigate the effects of numerous rolling parameters to reduce resulting transverse waviness and longitudinal waviness in the fuel foil during multi-pass rolling of U-10Mo foils. The rolling of a U-10Mo plate with initial dimensions of 1”x1”x 0.048” is modeled using Abaqus CAE. This rolling is modeled to undergo eight 20% reduction roll passes to a final fuel foil thickness of 0.01”. The elastic-plastic constitutive model of the U-10Mo alloy was input to the fuel foil rolling model. The rollers were modeled as rigid bodies. A comparison of rolling friction coefficients of 0.3 and 0.7 over a wide range of applied axial tension loads were investigated in order to evaluate the effect of using a lubricant during rolling. The effect of roller diameter on the resulting transverse waviness and longitudinal waviness of the fuel foil over a wide range of axial tension loads were also investigated by modeling rollers 7/8” and 3.75” in diameter. The results of this systematic finite element method study will aid manufacturers in producing low transverse waviness and reduced longitudinal waviness in U-10Mo fuel foils.

U-10Mo, FEA, Rolling, Residual Stress, Fuel Foil↗
DOE OSTI2012

Comprehensive computer model for magnetron sputtering. I. Gas heating and rarefaction

The complex interaction between several variables in magnetron sputtering discharges is a challenge in developing engineering design tools for industrial applications. For instance, at high pressures, rarefaction and gas heating should no longer be neglected for determining several parameters of the process. In this article, we use a comprehensive 3D reactor-scale simulator that incorporates most phenomena of interest in a self-consistent manner to simulate the transport of sputtered particles over a wide range of pressures and powers. Calculations of aluminum deposition rates and metal vapor densities are in reasonable agreement with experiments over a wide range of pressures and powers. Of the elements investigated (Al, Ti, and Cu), copper showed the greatest rarefaction (30%) due to its higher sputtering yield. Titanium, despite a slightly lower sputtering yield than Al, shows a greater rarefaction than aluminum as more particles are reflected from the target as high energy neutrals. In this case, a more efficient energy transfer process is responsible for the higher rarefaction observed in Ti sputtering when compared to Al. The authors also observed that by sputtering at a higher pressure, the probability of electron impact ionization of sputtered particles is increased and speculate about the role of this process in contrast to penning ionization, which is believed to be the dominant ionization mechanism in magnetron sputtering.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Dosimetric accuracy of a deterministic radiation transport based {sup 192}Ir brachytherapy treatment planning system. Part III. Comparison to Monte Carlo simulation in voxelized anatomical computational models

Purpose: To compare TG43-based and Acuros deterministic radiation transport-based calculations of the BrachyVision treatment planning system (TPS) with corresponding Monte Carlo (MC) simulation results in heterogeneous patient geometries, in order to validate Acuros and quantify the accuracy improvement it marks relative to TG43. Methods: Dosimetric comparisons in the form of isodose lines, percentage dose difference maps, and dose volume histogram results were performed for two voxelized mathematical models resembling an esophageal and a breast brachytherapy patient, as well as an actual breast brachytherapy patient model. The mathematical models were converted to digital imaging and communications in medicine (DICOM) image series for input to the TPS. The MCNP5 v.1.40 general-purpose simulation code input files for each model were prepared using information derived from the corresponding DICOM RT exports from the TPS. Results: Comparisons of MC and TG43 results in all models showed significant differences, as reported previously in the literature and expected from the inability of the TG43 based algorithm to account for heterogeneities and model specific scatter conditions. A close agreement was observed between MC and Acuros results in all models except for a limited number of points that lay in the penumbra of perfectly shaped structures in the esophageal model, or at distances very close to the catheters in all models. Conclusions: Acuros marks a significant dosimetry improvement relative to TG43. The assessment of the clinical significance of this accuracy improvement requires further work. Mathematical patient equivalent models and models prepared from actual patient CT series are useful complementary tools in the methodology outlined in this series of works for the benchmarking of any advanced dose calculation algorithm beyond TG43.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2013

Commissioning dose computation models for spot scanning proton beams in water for a commercially available treatment planning system

Purpose: To present our method and experience in commissioning dose models in water for spot scanning proton therapy in a commercial treatment planning system (TPS). Methods: The input data required by the TPS included in-air transverse profiles and integral depth doses (IDDs). All input data were obtained from Monte Carlo (MC) simulations that had been validated by measurements. MC-generated IDDs were converted to units of Gy mm{sup 2}/MU using the measured IDDs at a depth of 2 cm employing the largest commercially available parallel-plate ionization chamber. The sensitive area of the chamber was insufficient to fully encompass the entire lateral dose deposited at depth by a pencil beam (spot). To correct for the detector size, correction factors as a function of proton energy were defined and determined using MC. The fluence of individual spots was initially modeled as a single Gaussian (SG) function and later as a double Gaussian (DG) function. The DG fluence model was introduced to account for the spot fluence due to contributions of large angle scattering from the devices within the scanning nozzle, especially from the spot profile monitor. To validate the DG fluence model, we compared calculations and measurements, including doses at the center of spread out Bragg peaks (SOBPs) as a function of nominal field size, range, and SOBP width, lateral dose profiles, and depth doses for different widths of SOBP. Dose models were validated extensively with patient treatment field-specific measurements. Results: We demonstrated that the DG fluence model is necessary for predicting the field size dependence of dose distributions. With this model, the calculated doses at the center of SOBPs as a function of nominal field size, range, and SOBP width, lateral dose profiles and depth doses for rectangular target volumes agreed well with respective measured values. With the DG fluence model for our scanning proton beam line, we successfully treated more than 500 patients from March 2010 through June 2012 with acceptable agreement between TPS calculated and measured dose distributions. However, the current dose model still has limitations in predicting field size dependence of doses at some intermediate depths of proton beams with high energies. Conclusions: We have commissioned a DG fluence model for clinical use. It is demonstrated that the DG fluence model is significantly more accurate than the SG fluence model. However, some deficiencies in modeling the low-dose envelope in the current dose algorithm still exist. Further improvements to the current dose algorithm are needed. The method presented here should be useful for commissioning pencil beam dose algorithms in new versions of TPS in the future.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Light output measurements and computational models of microcolumnar CsI scintillators for x-ray imaging

Purpose: The authors report on measurements of light output and spatial resolution of microcolumnar CsI:Tl scintillator detectors for x-ray imaging. In addition, the authors discuss the results of simulations aimed at analyzing the results of synchrotron and sealed-source exposures with respect to the contributions of light transport to the total light output. Methods: The authors measured light output from a 490-μm CsI:Tl scintillator screen using two setups. First, the authors used a photomultiplier tube (PMT) to measure the response of the scintillator to sealed-source exposures. Second, the authors performed imaging experiments with a 27-keV monoenergetic synchrotron beam and a slit to calculate the total signal generated in terms of optical photons per keV. The results of both methods are compared to simulations obtained with hybridMANTIS, a coupled x-ray, electron, and optical photon Monte Carlo transport package. The authors report line response (LR) and light output for a range of linear absorption coefficients and describe a model that fits at the same time the light output and the blur measurements. Comparing the experimental results with the simulations, the authors obtained an estimate of the absorption coefficient for the model that provides good agreement with the experimentally measured LR. Finally, the authors report light output simulation results and their dependence on scintillator thickness and reflectivity of the backing surface. Results: The slit images from the synchrotron were analyzed to obtain a total light output of 48 keV{sup −1} while measurements using the fast PMT instrument setup and sealed-sources reported a light output of 28 keV{sup −1}. The authors attribute the difference in light output estimates between the two methods to the difference in time constants between the camera and PMT measurements. Simulation structures were designed to match the light output measured with the camera while providing good agreement with the measured LR resulting in a bulk absorption coefficient of 5 × 10{sup −5} μm{sup −1}. Conclusions: The combination of experimental measurements for microcolumnar CsI:Tl scintillators using sealed-sources and synchrotron exposures with results obtained via simulation suggests that the time course of the emission might play a role in experimental estimates. The procedure yielded an experimentally derived linear absorption coefficient for microcolumnar Cs:Tl of 5 × 10{sup −5} μm{sup −1}. To the author’s knowledge, this is the first time this parameter has been validated against experimental observations. The measurements also offer insight into the relative role of optical transport on the effective optical yield of the scintillator with microcolumnar structure.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗