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At least 1,135 records · Page 63

Assimilation of Surface Temperature in Land Surface Models

Hydrological models have been calibrated and validated using catchment streamflows. However, using a point measurement does not guarantee correct spatial distribution of model computed heat fluxes, soil moisture and surface temperatures. With the advent of satellites in the late 70s, surface temperature is being measured two to four times a day from various satellite sensors and different platforms. The purpose of this paper is to demonstrate use of satellite surface temperature in (a) validation of model computed surface temperatures and (b) assimilation of satellite surface temperatures into a hydrological model in order to improve the prediction accuracy of soil moistures and heat fluxes. The assimilation is carried out by comparing the satellite and the model produced surface temperatures and setting the "true"temperature midway between the two values. Based on this "true" surface temperature, the physical relationships of water and energy balance are used to reset the other variables. This is a case of nudging the water and energy balance variables so that they are consistent with each other and the true" surface temperature. The potential of this assimilation scheme is demonstrated in the form of various experiments that highlight the various aspects. This study is carried over the Red-Arkansas basin in the southern United States (a 5 deg X 10 deg area) over a time period of a year (August 1987 - July 1988). The land surface hydrological model is run on an hourly time step. The results show that satellite surface temperature assimilation improves the accuracy of the computed surface soil moisture remarkably.

Lakshmi, Venkataraman↗

Summary of theoretical and experimental investigation of grating type, silicon photovoltaic cells

Theoretical and experimental aspects are summarized for single crystal, silicon photovoltaic devices made by forming a grating pattern of p/n junctions on the light receiving surface of the base crystal. Based on the general semiconductor equations, a mathematical description is presented for the photovoltaic properties of such grating-like structures in a two dimensional form. The resulting second order elliptical equation is solved by computer modeling to give solutions for various, reasonable, initial values of bulk resistivity, excess carrier concentration, and surface recombination velocity. The validity of the computer model is established by comparison with p/n devices produced by alloying an aluminum grating pattern into the surface of n-type silicon wafers. Current voltage characteristics and spectral response curves are presented for cells of this type constructed on wafers of different resistivities and orientations.

Chen, L. Y.↗

Parasitic current collection by PASP Plus solar arrays

Solar cells at potentials positive with respect to a surrounding plasma collect electrons. Current is collected by the exposed high voltage surfaces: the interconnects and the sides of the solar cells. This current is a drain on the array power that can be significant for high-power arrays. In addition, this current influences the current balance that determines the floating potential of the spacecraft. One of the objectives of the Air Force (PL/GPS) PASP Plus (Photovoltaic Array Space Power Plus Diagnostics) experiment is an improved understanding fo parasitic current collection. We have done computer modeling of parasitic current collection and have examined current collection flight data from the first year of operations. Prior to the flight we did computer modeling to improve our understanding of the physical processes that control parasitic current collection. At high potentials, the current rapidly rises due to a phenomenon called snapover. Under snapover conditions, the equilibrium potential distribution across the dielectric surface is such that part of the area is at potentials greater than the first crossover of the secondary yield curve. Therefore, each incident electron generates more than one secondary electron. The net effect is that the high potential area and the collecting area increase. We did two-dimensional calculations for the various geometries to be flown. The calculations span the space of anticipated plasma conditions, applied potential, and material parameters. We used the calculations and early flight data to develop an analytic formula for the dependence of the current on the primary problem variables. The analytic formula was incorporated into the EPSAT computer code. EPSAT allows us to easily extend the results to other conditions. PASP Plus is the principal experiment integrated onto the Advanced Photovoltaic and Electronics Experiments (APEX) satellite bus. The experiment is testing twelve different solar array designs. Parasitic current collection is being measured for eight of the designs under various operational and environment conditions. We examined the current collected as a function of the various parameters for the six non-concentrator designs. The results are similar to those obtained in previous experiments and predicted by the calculations. We are using the flight data to validate the analytic formula developed. The formula can be used to quantify the parasitic current collected. Anticipating the parasitic current value allows the spacecraft designer to include this interaction when developing the design.

Davis, Victoria Ann↗

Temperature Field Reconstruction of Surfaces Heated Through Radiative Heat Transfer Using Convolutional Neural Networks

Microreactors could play a crucial role in decarbonizing our energy portfolio. However, their development and implementation come with specific challenges, particularly regarding cost. Due to their compact size and the harsh operational environment, collecting real-time data on reactor operation can be challenging. Many probe designs are unable to withstand extreme conditions (e.g., temperature, radiation) in the reactor. In this context, using convolutional neural networks (CNNs) can pave the way for developing a nonintrusive approach that relies solely on ex-core sensors. A well-trained physics-informed CNN can reconstruct the distribution of a given physical quantity over a domain using only a few sensors, allowing us to reconstruct the desired field distribution even in a limited space or complex geometries where a large array of sensors is impractical. In this work, we present the initial steps toward developing a real-time tool for monitoring the thermal behavior of nuclear reactor pressure vessels. Based on an experimental setup, a computational model using the Multiphysics Object-Oriented Simulation Environment (moose) framework was built, where the Ray Tracing and Heat Conduction modules were used to evaluate the temperature distribution over a convex metal surface heated through radiative heat transfer. This metal surface represents a section of a heated nuclear reactor vessel wall. The model also accounts for solid mechanics physics through the moose Solid Mechanics module. In situ experimental data, acquired from a Texas A&M facility, were used to validate the computational model. Part of the data generated by the moose model was used to train the convolutional neural network to reconstruct the vessel wall's outer surface temperature. The CNN generalization was then compared against the experimental and computational data.

Aldeia Machado, Luiz Carlos↗

Predictive Modeling in Plasma Reactor and Process Design

Research continues toward the improvement and increased understanding of high-density plasma tools. Such reactor systems are lauded for their independent control of ion flux and energy enabling high etch rates with low ion damage and for their improved ion velocity anisotropy resulting from thin collisionless sheaths and low neutral pressures. Still, with the transition to 300 mm processing, achieving etch uniformity and high etch rates concurrently may be a formidable task for such large diameter wafers for which computational modeling can play an important role in successful reactor and process design. The inductively coupled plasma (ICP) reactor is the focus of the present investigation. The present work attempts to understand the fundamental physical phenomena of such systems through computational modeling. Simulations will be presented using both computational fluid dynamics (CFD) techniques and the direct simulation Monte Carlo (DSMC) method for argon and chlorine discharges. ICP reactors generally operate at pressures on the order of 1 to 10 mTorr. At such low pressures, rarefaction can be significant to the degree that the constitutive relations used in typical CFD techniques become invalid and a particle simulation must be employed. This work will assess the extent to which CFD can be applied and evaluate the degree to which accuracy is lost in prediction of the phenomenon of interest; i.e., etch rate. If the CFD approach is found reasonably accurate and bench-marked with DSMC and experimental results, it has the potential to serve as a design tool due to the rapid time relative to DSMC. The continuum CFD simulation solves the governing equations for plasma flow using a finite difference technique with an implicit Gauss-Seidel Line Relaxation method for time marching toward a converged solution. The equation set consists of mass conservation for each species, separate energy equations for the electrons and heavy species, and momentum equations for the gas. The sheath is modeled by imposing the Bohm velocity to the ions near the walls. The DSMC method simulates each constituent of the gas as a separate species which would be analogous in CFD to employing separate species mass, momentum, and energy equations. All particles including electrons are moved and allowed to collide with one another with the stipulation that the electrons remain tied to the ions consistent with the concept of ambipolar diffusion. The velocities of the electrons are allowed to be modified during collisions and are not confined to a Maxwellian distribution. These benefits come at a price in terms of computational time and memory. The DSMC and CFD are made as consistent as possible by using similar chemistry and power deposition models. Although the comparison of CFD and DSMC is interesting, the main goal of this work is the increased understanding of high-density plasma flowfields that can then direct improvements in both techniques. This work is unique in the level of the physical models employed in both the DSMC and CFD for high-density plasma reactor applications. For example, the electrons are simulated in the present DSMC work which has not been done before for low temperature plasma processing problems. In the CFD approach, for the first time, the charged particle transport (discharge physics) has been self-consistently coupled to the gas flow and heat transfer.

Hash, D. B.↗

Streamwise Vorticity Generation in Laminar and Turbulent Jets

Complex streamwise vorticity fields are observed in the evolution of non-circular jets. Generation mechanisms are investigated via Reynolds-averaged (RANS), large-eddy (LES) and direct numerical (DNS) simulations of laminar and turbulent rectangular jets. Complex vortex interactions are found in DNS of laminar jets, but axis-switching is observed only when a single instability mode is present in the incoming mixing layer. With several modes present, the structures are not coherent and no axis-switching occurs, RANS computations also produce no axis-switching. On the other hand, LES of high Reynolds number turbulent jets produce axis-switching even for cases with several instability modes in the mixing layer. Analysis of the source terms of the mean streamwise vorticity equation through post-processing of the instantaneous results shows that, complex interactions of gradients of the normal and shear Reynolds stresses are responsible for the generation of streamwise vorticity which leads to axis-switching. RANS computations confirm these results. k - epsilon turbulence model computations fail to reproduce the phenomenon, whereas algebraic Reynolds stress model (ASM) computations, in which the secondary normal and shear stresses are computed explicitly, succeeded in reproducing the phenomenon accurately.

Demuren, Aodeji O.↗

Distributed Computing for the Project 8 Experiment

The Project 8 collaboration aims to measure the absolute neutrino mass or improve on the current limit by measuring the tritium beta decay electron spectrum. We present the current distributed computing model for the Project 8 experiment. Project 8 is in its second phase of data taking with a near continuous data rate of 1Gbps. The current computing model uses DIRAC (Distributed Infrastructure with Remote Agent Control) for its workflow and data management. A detailed meta-data assignment using the DIRAC File Catalog is used to automate raw data transfers and subsequent stages of data processing. The DIRAC system is deployed on containers managed using a Kubernetes cluster to provide a scalable infrastructure. A modified DIRAC Site Director provides the ability to submit jobs using Singularity on opportunistic High-Performance Computing (HPC) sites.

Distributed Computing, Kubernetes, DIRAC, Project ↗

The use of plasma ashers and Monte Carlo modeling for the projection of atomic oxygen durability of protected polymers in low Earth orbit

The results of ground laboratory and in-space exposure of polymeric materials to atomic oxygen has enabled the development of a Monte Carlo computational model which simulates the oxidation processes of both environments. The cost effective projection of long-term low-Earth-orbital durability of protected polymeric materials such as SiO(x)-coated polyimide Kapton photovoltaic array blankets will require ground-based testing to assure power system reliability. Although silicon dioxide thin film protective coatings can greatly extend the useful life of polymeric materials in ground-based testing, the projection of in-space durability based on these results can be made more reliable through the use of modeling which simulates the mechanistic properties of atomic oxygen interaction, and replicates test results in both environments. Techniques to project long-term performance of protected materials, such as the Space Station Freedom solar array blankets, are developed based on ground laboratory experiments, in-space experiments, and computational modeling.

Banks, Bruce A.↗

Numerical Formulation for the Prediction of Solid/Liquid Change of a Binary Alloy

A computational model is presented for the prediction of solid/liquid phase change energy transport including the influence of free convection fluid flow in the liquid phase region. The computational model considers the velocity components of all non-liquid phase change material control volumes to be zero but fully solves the coupled mass-momentum problem within the liquid region. The thermal energy model includes the entire domain and uses an enthalpy like model and a recently developed method for handling the phase change interface nonlinearity. Convergence studies are performed and comparisons made with experimental data for two different problem specifications. The convergence studies indicate that grid independence was achieved and the comparison with experimental data indicates excellent quantitative prediction of the melt fraction evolution. Qualitative data is also provided in the form of velocity vector diagrams and isotherm plots for selected times in the evolution of both problems. The computational costs incurred are quite low by comparison with previous efforts on solving these problems.

Schneider, G. E.↗

Magnetic-Field-Driven Electron Dynamics in Graphene

Graphene exhibits unique optoelectronic properties originating from the band structure at the Dirac points. It is an ideal model structure to study the electronic and optical properties under the influence of the applied magnetic field. In graphene, electric field, laser pulse, and voltage can create electron dynamics which is influenced by momentum dispersion. However, computational modeling of momentum-influenced electron dynamics under the applied magnetic field remains challenging. In this work, we perform computational modeling of the photoexcited electron dynamics achieved in graphene under an applied magnetic field. Our results show that magnetic field leads to local deviation from momentum conservation for charge carriers. With the increasing magnetic field, the delocalization of electron probability distribution increases and forms a cyclotron-like trajectory. Our work facilitates understanding of momentum resolved magnetic field effect on non-equilibrium properties of graphene, which is critical for optoelectronic and photovoltaic applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Crystal Engineering of Hydrogen Bonding for Direct Air Capture of CO2: A Quantum Crystallography Perspective

Rising atmospheric CO2 levels demand efficient and sustainable carbon capture solutions. Direct air capture (DAC) via crystallizing hydrogen-bonded frameworks such as carbonate salts has emerged as a promising approach. This review explores the potential of crystal engineering, in tandem with advanced quantum crystallography techniques and computational modeling, to unlock the full potential of DAC materials. We examine the critical role of hydrogen bonding and other noncovalent interactions within a family of bis-guanidines that governs the formation of carbonate salts with high CO2 capture capacity and low regeneration energies for utilization. Quantum crystallography and charge density analysis prove instrumental in elucidating these interactions. A case study of a highly insoluble carbonate salt of a 2,6-pyridine-bis-(iminoguanidine) exemplifies the effectiveness of these approaches. However, challenges remain in the systematic and precise determination of hydrogen atom positions and atomic displacement parameters within DAC materials using quantum crystallography, and limitations persist in the accuracy of current energy estimation models for hydrogen bonding interactions. Future directions lie in exploring diverse functional groups, designing advanced hydrogen-bonded frameworks, and seamlessly integrating experimental and computational modeling with machine learning. This synergistic approach promises to propel the design and optimization of DAC materials, paving the way for a more sustainable future.

36 MATERIALS SCIENCE↗

Finite-difference fluid dynamics computer mathematical models for the design and interpretation of experiments for space flight

Numerical methods are used to design a spherical baroclinic flow model experiment of the large scale atmosphere flow for Spacelab. The dielectric simulation of radial gravity is only dominant in a low gravity environment. Computer codes are developed to study the processes at work in crystal growing systems which are also candidates for space flight. Crystalline materials rarely achieve their potential properties because of imperfections and component concentration variations. Thermosolutal convection in the liquid melt can be the cause of these imperfections. Such convection is suppressed in a low gravity environment. Two and three dimensional finite difference codes are being used for this work. Nonuniform meshes and implicit iterative methods are used. The iterative method for steady solutions is based on time stepping but has the options of different time steps for velocity and temperature and of a time step varying smoothly with position according to specified powers of the mesh spacings. This allows for more rapid convergence. The code being developed for the crystal growth studies allows for growth of the crystal as the solid-liquid interface. The moving interface is followed using finite differences; shape variations are permitted. For convenience in applying finite differences in the solid and liquid, a time dependent coordinate transformation is used to make this interface a coordinate surface.

Roberts, G. O.↗

Informatics and High Throughput Screening of Thermophysical Properties

The combination of computer-aided experiments with computational modeling enables a new class of powerful tools for materials research. A non-contact method for measuring density, thermal expansion, and creep of undercooled and high-temperature materials has been developed, using electrostatic levitation and optical diagnostics, including digital video. These experiments were designed to take advantage of the large volume of data (many gigabytes/experiment, terabytes/campaign) to gain additional information about the samples. For example, using sub-pixel interpolation to measure about 1000 vectors per image of the sample's surface allows the density of an axisymmetric sample to be determined to an accuracy of about 200 ppm (0.02%). A similar analysis applied to the surface shape of a rapidly rotating sample is combined with finite element modeling to determine the stress-dependence of creep in the sample in a single test. Details of the methods for both the computer-aided experiments and computational models will be discussed.

Hyers, Robert W.↗

Lattice Thermal Conductivity from Atomistic Simulations: ZrB2 and HfB2

Ultra high temperature ceramics (UHTC) including ZrB2 and HfB2 have a number of properties that make them attractive for applications in extreme environments. One such property is their high thermal conductivity. Computational modeling of these materials will facilitate understanding of fundamental mechanisms, elucidate structure-property relationships, and ultimately accelerate the materials design cycle. Progress in computational modeling of UHTCs however has been limited in part due to the absence of suitable interatomic potentials. Recently, we developed Tersoff style parameterizations of such potentials for both ZrB2 and HfB2 appropriate for atomistic simulations. As an application, Green-Kubo molecular dynamics simulations were performed to evaluate the lattice thermal conductivity for single crystals of ZrB2 and HfB2. The atomic mass difference in these binary compounds leads to oscillations in the time correlation function of the heat current, in contrast to the more typical monotonic decay seen in monoatomic materials such as Silicon, for example. Results at room temperature and at elevated temperatures will be reported.

Lawson, John W.↗

Lattice Thermal Conductivity of Ultra High Temperature Ceramics (UHTC) ZrB2 and HfB2 from Atomistic Simulations

Ultra high temperature ceramics (UHTC) including ZrB2 and HfB2 have a number of properties that make them attractive for applications in extreme environments. One such property is their high thermal conductivity. Computational modeling of these materials will facilitate understanding of fundamental mechanisms, elucidate structure-property relationships, and ultimately accelerate the materials design cycle. Progress in computational modeling of UHTCs however has been limited in part due to the absence of suitable interatomic potentials. Recently, we developed Tersoff style parameterizations of such potentials for both ZrB2 and HfB2 appropriate for atomistic simulations. As an application, Green-Kubo molecular dynamics simulations were performed to evaluate the lattice thermal conductivity for single crystals of ZrB2 and HfB2. The atomic mass difference in these binary compounds leads to oscillations in the time correlation function of the heat current, in contrast to the more typical monotonic decay seen in monoatomic materials such as Silicon, for example. Results at room temperature and at elevated temperatures will be reported.

Lawson, John W.↗

Orbital maneuvering engine feed system coupled stability investigation

A digital computer model used to analyze and predict engine feed system coupled instabilities over a frequency range of 10 to 1000 Hz was developed and verified. The analytical approach to modeling the feed system hydrodynamics, combustion dynamics, chamber dynamics, and overall engineering model structure is described and the governing equations in each of the technical areas are presented. This is followed by a description of the generalized computer model, including formulation of the discrete subprograms and their integration into an overall engineering model structure. The operation and capabilities of the engineering model were verified by comparing the model's theoretical predictions with experimental data from an OMS-type engine with a known feed system/engine chugging history.

Kahn, D. R.↗

Progress in InP solar cell research

Progress, in the past year, in InP solar cell research is reviewed. Small area cells with AMO, total area efficiencies of 18.8 percent were produced by OMCVD and Ion Implantation. Larger area cells (2 and 4 sq cm) were processed on a production basis. One thousand of the 2 sq cm cells will be used to supply power to a small piggyback lunar orbiter scheduled for launch in February 1990. Laboratory tests of ITO/InP cells, under 10 MeV proton irradiation, indicate radiation resistance comparable to InP n/p homojunction cells. Computer modeling studies indicate that, for identical geometries and dopant concentrations, InP solar cells are significantly more radiation resistant than GaAs under 1 MeV electron irradiation. Additional computer modeling calculations were used to produce rectangular and circular InP concentrator cell designs for both the low concentration SLATS and higher concentration Cassegrainian Concentrators.

Weinberg, Irving↗