Arctic Stratus and Tropical Deep Convection. Integrating Measurements and Simulations
Final report summarizing published material.
54 ENVIRONMENTAL SCIENCES↗
SEARCH · Engineering Papers
Results for “Materials simulation”
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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Correlation of predicted and measured thermal stresses on an advanced aircraft structure with similar materials
A laboratory heating test simulating hypersonic heating was conducted on a heat-sink type structure to provide basic thermal stress measurements. Six NASTRAN models utilizing various combinations of bar, shear panel, membrane, and plate elements were used to develop calculated thermal stresses. Thermal stresses were also calculated using a beam model. For a given temperature distribution there was very little variation in NASTRAN calculated thermal stresses when element types were interchanged for a given grid system. Thermal stresses calculated for the beam model compared similarly to the values obtained for the NASTRAN models. Calculated thermal stresses compared generally well to laboratory measured thermal stresses. A discrepancy of signifiance occurred between the measured and predicted thermal stresses in the skin areas. A minor anomaly in the laboratory skin heating uniformity resulted in inadequate temperature input data for the structural models.
Jenkins, J. M.↗
Modelling of photodegradation in solar cell modules of substrate and superstrate design made with ethylene-vinyl acetate as pottant material
A computer model which simulates, in principle, the chemical changes in the photooxidation of hydrocarbons using as input data a set of elementary reactions, corresponding kinetic rate data and appropriate initial conditions was developed. The Model was refined and exploited to examine more closely the photooxidation and photostabilization of a hydrocarbon polymer. The results lead to the following observations. (1) The time to failure, tau sub f (chosen as the level of 5% C-H bond oxidation which is within the range anticipated for marked change in mechanical properties) varies as the inverse square root of the light intensity. However, tau sub f is almost unaffected by both the photoinitiator type and concentration. (2) The time to failure decreases with the rate of abstraction of C-H by peroxy radicals but increases with the rate of bimolecular radical termination controlled by diffusion. (3) Of the various stabilization mechanisms considered, the trapping of peroxy radicals is distinctly the most effective, although the concommitant decomposition of hydroperoxide is also desirable.
Somersall, A. C.↗
The Production of Cold Gas Within Galaxy Outflows
I present a suite of three-dimensional simulations of the evolution of initially hot material ejected by starburst-driven galaxy outflows. The simulations are conducted in a comoving frame that moves with the material, tracking atomic/ionic cooling, Compton cooling, and dust cooling and destruction. Compton cooling is the most efficient of these processes, while the main role of atomic/ionic cooling is to enhance density inhomogeneities. Dust, on the other hand, has little effect on the outflow evolution, and is rapidly destroyed in all the simulations except for the case with the smallest mass flux. I use the results to construct a simple steady-state model of the observed UV/optical emission from each outflow. The velocity profiles in this case are dominated by geometric effects, and the overall luminosities are extremely strong functions of the properties of the host system, as observed in ultra-luminous infrared galaxies (ULIRGs). Furthermore the luminosities and maximum velocities in several models are consistent with emission-line observations of ULIRGs, although the velocities are significantly greater than observed in absorption-line studies. It may be that absorption line observations of galaxy outflows probe entrained cold material at small radii, while emission-line observations probe cold material condensing from the initially hot medium at larger distances.
79 ASTRONOMY AND ASTROPHYSICS↗
Simulation Study of High-Precision Characterization of MeV Electron Interactions for Advanced Nano-Imaging of Thick Biological Samples and Microchips
The resolution of a mega-electron-volt scanning transmission electron microscope (MeV-STEM) is primarily governed by the properties of the incident electron beam and angular broadening effects that occur within thick biological samples and microchips. A precise understanding and mitigation of these constraints require detailed knowledge of beam emittance, aberrations in the STEM column optics, and energy-dependent elastic and inelastic critical angles of the materials being examined. This simulation study proposes a standardized experimental framework for comprehensively assessing beam intensity, divergence, and size at the sample exit. This framework aims to characterize electron-sample interactions, reconcile discrepancies among analytical models, and validate Monte Carlo (MC) simulations for enhanced predictive accuracy. Our numerical findings demonstrate that precise measurements of these parameters, especially angular broadening, are not only feasible but also essential for optimizing imaging resolution in thick biological samples and microchips. By utilizing an electron source with minimal emittance and tailored beam characteristics, along with amorphous ice and silicon samples as biological proxies and microchip materials, this research seeks to optimize electron beam energy by focusing on parameters to improve the resolution in MeV-STEM/TEM. This optimization is particularly crucial for in situ imaging of thick biological samples and for examining microchip defects with nanometer resolutions. Our ultimate goal is to develop a comprehensive mapping of the minimum electron energy required to achieve a nanoscale resolution, taking into account variations in sample thickness, composition, and imaging mode.
36 MATERIALS SCIENCE↗
Multi-fidelity equations of state and transport coefficient datasets for pulsed-power applications
Reliably simulating experiments relevant to the National Nuclear Security Administration (NNSA) requires a detailed description of material properties across a wide range of conditions. Such properties include the equations of state, charged-particle transport coefficients, and optical properties like the opacity. Together, these properties make up the material models used in radiation-magnetohydrodynamic simulations of nuclear fusion experiments. Many of these models do not incorporate uncertainties in the data used to produce them. It is unknown whether these uncertainties significantly impact the interpretation of simulation results and diagnostics. The purpose of this work is to quantify how such uncertainties impact simulations of pulsed-power experiments. We accomplished this task by first assessing discrepancies between approaches used to generate the data. This included bringing together members of the high-energy-density community spanning the three NNSA laboratories and multiple universities. Then, using these data, we developed a general framework that systematically incorporates physical uncertainties within the material models suitable for uncertainty quantification analyses. The framework utilizes machine learning, Bayesian inference, and incorporates multi-fidelity datasets. We demonstrated the framework by quantifying the impact that material model uncertainties have on simulations of pulsed-power experiments underway on Z at Sandia National Laboratories. As a result of this work, we discovered that modest uncertainties in material models (roughly 20%) correspond to significant uncertainties in the outputs from simulations. Our framework has enabled rapid construction of material models through an automated procedure and allows for the generation of material models of interest to the NNSA.
36 MATERIALS SCIENCE↗
Simulation of high-speed (orbital) releases of electron attachment materials in the ionosphere
The dynamics of ionospheric plasma irregularities produced by the release of electron attachment materials at orbital velocities across the geomagnetic field is studied. A two-dimensional electrostatic fluid model which includes electron attachment and mutual neutralization chemistry, self-consistent electric fields, and three-species transport is developed. Numerical simulations are performed to study the behavior at early and at late times after the release. At early times, of the order of or less than the attachment material neutral collision time, the negative ion cloud produced by the release may structure owing to the shear in the E x B velocity within the cloud. At high altitudes the cloud may bifurcate and form vortices on the back. At lower altitudes where ion-neutral collisional effects dominate, this structuring is suppressed. At late times, after a plasma depletion has formed due to neutralization chemistry, the cloud structures by the E x B interchange instability. Depending on the release altitude, the depletion structures by the collisional or inertial limit of this instability.
Scales, W. A.↗
Phase transitions of macromolecular microsphere composite hydrogels based on the stochastic Cahn–Hilliard equation
We use the stochastic Cahn–Hilliard equation to simulate the phase transitions of the macromolecular microsphere composite (MMC) hydrogels under a random disturbance. Based on the Flory–Huggins lattice model and the Boltzmann entropy theorem, we develop a reticular free energy suit for the network structure of MMC hydrogels. Taking the random factor into account, with the time-dependent Ginzburg-Landau (TDGL) mesoscopic simulation method, we set up a stochastic Cahn–Hilliard equation, designated herein as the MMC-TDGL equation. The stochastic term in the equation is constructed appropriately to satisfy the fluctuation-dissipation theorem and is discretized on a spatial grid for the simulation. A semi-implicit difference scheme is adopted to numerically solve the MMC-TDGL equation. Some numerical experiments are performed with different parameters. The results are consistent with the physical phenomenon, which verifies the good simulation of the stochastic term.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
An Integrated Simulation of Multiple-Pass U-10Mo Alloy Hot Rolling and Static Recrystallization
To achieve a desired microstructure and minimize the thickness variation in rolled foils, researchers must understand the effects of foil fabrication process variables on microstructure evolution. We developed an integrated simulation of deformation and recrystallization that employs the finite element method (FEM) and the kinetic Monte Carlo (KMC) Potts model, respectively, to investigate microstructure evolution during multiple-pass hot rolling and heat treatment in polycrystalline U-10Mo fuel. Scanning electron microscopy and electron backscatter diffraction images of microstructures were directly used as input in FEM calculation of deformation, and the calculated strains were used to determine the driving force of nucleation and growth of recrystallized grains in the Potts model. Grain structures predicted by the Potts model were used to update the grain structure and material properties for FEM. Simulation alternated between FEM and the Potts model to simulate grain structure evolution during multiple rolling and heat treatments. The initial model parameters were determined by benchmarking the recrystallization kinetics against experimental data. Then, the model was applied to predict the grain structure evolution. Results showed that our model can capture the coupling between deformation and recrystallization and can quantitatively reproduce the observed U-10Mo recrystallization and grain growth kinetics. The simulation results demonstrated that the developed model can predict U-10Mo grain structures as a function of initial microstructure and foil fabrication parameters.
36 MATERIALS SCIENCE↗
The Young's modulus of high-aspect-ratio carbon/carbon nanotube composite microcantilevers by experimental and modeling validation
This paper reports the Young's modulus of a carbon nanotube (CNT)-reinforced carbon/CNT (C/CNT) composite microcantilevers measured by laser Doppler vibrometer and validated by finite element method. Also, the microfabrication process of the high-aspect-ratio C/CNT microcantilever arrays based on silicon micromolding and pyrolysis is presented in detail. With the in-plane natural resonant frequencies of the microcantilevers measured by a laser Doppler vibrometer, a single degree of freedom (SDoF) model based on Euler-Bernoulli (E-B) beam theory is used to calculate the Young's modulus of this composite. To figure out whether this SDoF model can be applied to these composite microcantilevers, the finite element (FE) simulation of these microcantilevers was performed. The Young's modulus of C/CNT composite microcantilevers fabricated by the pyrolysis process at 600 °C is 9391 MPa, and a good agreement between the results from experiments and FE simulation is obtained.
77 NANOSCIENCE AND NANOTECHNOLOGY↗
Ion Distribution in Microphase-Separated Copolymers with Periodic Dielectric Permittivity
We examine the distribution of ionic species in charged, microphase-separated diblock copolymers by relying on coarse-grained simulations of the underlying materials. The model adopted here has been particularly useful in understanding the behavior of neutral block polymer systems. In this work, it is extended to describe charged molecules. A simulation methodology is proposed in which dielectric inhomogeneities within the phase-separated systems are taken into account by solving on-the-fly Poisson's equation for spatially varying dielectric permittivity and calculating the corresponding electric fields. The Green's function appropriate for a periodic and ionic system is explicitly calculated and used in simulations to arrive at phase diagrams as a function of salt concentration and copolymer composition. In conclusion, the systems considered here are representative of lithium salt-doped diblock copolymers, which could be of potential use for solid-electrolyte batteries.
74 ATOMIC AND MOLECULAR PHYSICS↗
SU-E-T-101: Determination and Comparison of Correction Factors Obtained for TLDs in Small Field Lung Heterogenous Phantom Using Acuros XB and EGSnrc
Purpose: To determine and compare the correction factors obtained for TLDs in 2 × 2cm{sup 2} small field in lung heterogenous phantom using Acuros XB (AXB) and EGSnrc. Methods: This study will simulate the correction factors due to the perturbation of TLD-100 chips (Harshaw/Thermoscientific, 3 × 3 × 0.9mm{sup 3}, 2.64g/cm{sup 3}) in small field lung medium for Stereotactic Body Radiation Therapy (SBRT). A physical lung phantom was simulated by a 14cm thick composite cork phantom (0.27g/cm{sup 3}, HU:-743 ± 11) sandwiched between 4cm thick Plastic Water (CIRS,Norfolk). Composite cork has been shown to be a good lung substitute material for dosimetric studies. 6MV photon beam from Varian Clinac iX (Varian Medical Systems, Palo Alto, CA) with field size 2 × 2cm{sup 2} was simulated. Depth dose profiles were obtained from the Eclipse treatment planning system Acuros XB (AXB) and independently from DOSxyznrc, EGSnrc. Correction factors was calculated by the ratio of unperturbed to perturbed dose. Since AXB has limitations in simulating actual material compositions, EGSnrc will also simulate the AXB-based material composition for comparison to the actual lung phantom. Results: TLD-100, with its finite size and relatively high density, causes significant perturbation in 2 × 2cm{sup 2} small field in a low lung density phantom. Correction factors calculated by both EGSnrc and AXB was found to be as low as 0.9. It is expected that the correction factor obtained by EGSnrc wlll be more accurate as it is able to simulate the actual phantom material compositions. AXB have a limited material library, therefore it only approximates the composition of TLD, Composite cork and Plastic water, contributing to uncertainties in TLD correction factors. Conclusion: It is expected that the correction factors obtained by EGSnrc will be more accurate. Studies will be done to investigate the correction factors for higher energies where perturbation may be more pronounced.
60 APPLIED LIFE SCIENCES↗
International Low-Earth-Orbit Spacecraft Materials Test Program Initiated for Better Prediction of Durability and Performance
Spacecraft in low Earth orbit (LEO) are subjected to many components of the environment, which can cause them to degrade much more rapidly than intended and greatly shorten their functional life. The atomic oxygen, ultraviolet radiation, and cross contamination present in LEO can affect sensitive surfaces such as thermal control paints, multilayer insulation, solar array surfaces, and optical surfaces. The LEO Spacecraft Materials Test (LEO-SMT) program is being conducted to assess the effects of simulated LEO exposure on current spacecraft materials to increase understanding of LEO degradation processes as well as to enable the prediction of in-space performance and durability. Using ground-based simulation facilities to test the durability of materials currently flying in LEO will allow researchers to compare the degradation evidenced in the ground-based facilities with that evidenced on orbit. This will allow refinement of ground laboratory test systems and the development of algorithms to predict the durability and performance of new materials in LEO from ground test results. Accurate predictions based on ground tests could reduce development costs and increase reliability. The wide variety of national and international materials being tested represent materials being functionally used on spacecraft in LEO. The more varied the types of materials tested, the greater the probability that researchers will develop and validate predictive models for spacecraft long-term performance and durability. Organizations that are currently participating in the program are ITT Research Institute (USA), Lockheed Martin (USA), MAP (France), SOREQ Nuclear Research Center (Israel), TNO Institute of Applied Physics (The Netherlands), and UBE Industries, Ltd. (Japan). These represent some of the major suppliers of thermal control and sensor materials currently flying in LEO. The participants provide materials that are exposed to selected levels of atomic oxygen, vacuum ultraviolet radiation, contamination, or synergistic combined environments at the NASA Lewis Research Center. Changes in characteristics that could affect mission performance or lifetime are then measured. These characteristics include changes in mass, solar absorptance, and thermal emittance. The durability of spacecraft materials from U.S. suppliers is then compared with those of materials from other participating countries. Lewis will develop and validate performance and durability prediction models using this ground data and available space data. NASA welcomes the opportunity to consider additional international participants in this program, which should greatly aid future spacecraft designers as they select materials for LEO missions.
Rutledge, Sharon K.↗
Comparison between Si/SiO{sub 2} and InP/Al{sub 2}O{sub 3} based MOSFETs
Electron transport properties of InP-based MOSFET as a new channel material with Al{sub 2}O{sub 3} as a high-k dielectric oxide layer in comparison with Si-based MOSFET are studied by the ensemble Monte Carlo simulation method in which the conduction band valleys in InP are based on three valley models with consideration of quantum effects (effective potential approach). I{sub d}–V{sub d} characteristics for Si-based MOSFET are in good agreement with theoretical and experimental results. Our results show that I{sub d} of InP-based MOSFET is about 2 times that of Si-based MOSFET. We simulated the diagrams of longitudinal and transverse electric fields, conduction band edge, average electron velocity, and average electron energy for Si-based MOSFET and compared the results with those for InP-based MOSFET. Our results, as was expected, show that the transverse electric field, the conduction band edge, the electron velocity, and the electron energy in a channel in the InP-based MOSFET are greater than those for Si-based MOSFET. But the longitudinal electric field behaves differently at different points of the channel.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Design of a Critical Experiment to Validate Yttrium Hydride at Varying Temperatures
As microreactors become an emerging nuclear energy source for remote applications, designers are looking at the use of high temperature moderator material to reduce the fuel mass in the core by up to a factor of two. The microreactor community is in constant search of the best moderator material to retain hydrogen at high temperatures while optimizing neutronic performance. Recent simulation work has shown that materials which have a high and low Z component are optimal for this application. Material properties studies have further shown that yttrium hydride maintains hydrogen and stays as a solid until well over the needed temperatures, and thus retains hydrogen. A critical experiment is planned at the National Criticality Experiments Research Center (NCERC) to test the reactivity behavior of yttrium hydride at standard and elevated temperatures.
22 GENERAL STUDIES OF NUCLEAR REACTORS↗
HybriSol Hybrid nanostructures for high-energy-density solar thermal fuels (Final Report)
In this project, we used theory and experiment to expand the concept of solar thermal fuels, in which a material absorbs sunlight and stores the energy in chemical form for later release as heat, like a solar cell plus a battery plus a resistor, but all in a single material that can undergo many reversible cycles. This technology can help solve the problem that solar energy is only available intermittently, namely when it is daytime and sunny, which is one of the problems holding back more widespread deployment of solar electricity generation. It also has many other promising applications in which solar energy is used to provide a clean and controllable source of heat on demand. De-icing of windshields and solar cookers for off-grid use are two particular applications we studied in this work. Our work advanced solar thermal fuels by theoretically identifying new candidate materials and approaches for higher performance, making new materials and validating predictions of their improved properties, and furthering the fundamental understanding of how these materials work via computer simulations. The prospects are good for solar thermal fuels since their basic functionality (photochromism) is a phenomenon that has long been known in chemistry, and our work has advanced the materials closer to the properties that will enable practical applications.
14 SOLAR ENERGY↗
Experimental investigation of a charring ablative material exposed to combined convec- tive and radiative heating in oxidizing and nonoxidizing environments
Interaction between material ablation products and simulated atmosphere entry heat studied in tests on phenolic nylon
ABLATING MATERIAL↗
Isotope heat source simulator for testing of space power systems
A reliable isotope heat source simulator was designed for use in a Brayton power system. This simulator is composed of an electrically heated tungsten wire which is wound around a boron nitride core and enclosed in a graphite jacket. Simulator testing was performed at the expected operating temperature of the Brayton power system. Endurance testing for 5012 hours was followed by cycling the simulator temperature. The integrity of this simulator was maintained throughout testing. Alumina beads served as a diffusion barrier to prevent interaction between the tungsten heater and boron nitride core. The simulator was designed to maintain a surface temperature of 1311 to 1366 K (1900 to 2000 F) with a power input of approximately 400 watts. The design concept and the materials used in the simulator make possible man different geometries. This flexibility increases its potential use.
Prok, G. M.↗