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At least 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

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↗
NASA NTRS1984

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.↗
NASA NTRS2008

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.↗
NASA NTRS2012

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.↗
NASA NTRS2012

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.↗
NASA NTRS1975

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.↗
NASA NTRS1988

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↗
NASA NTRS1988

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, I.↗
NASA NTRS1993

Establishing a relationship between maximum torque production of isolated joints to simulate EVA ratchet push-pull maneuver: A case study

As manned exploration of space continues, analytical evaluation of human strength characteristics is critical. These extraterrestrial environments will spawn issues of human performance which will impact the designs of tools, work spaces, and space vehicles. Computer modeling is an effective method of correlating human biomechanical and anthropometric data with models of space structures and human work spaces. The aim of this study is to provide biomechanical data from isolated joints to be utilized in a computer modeling system for calculating torque resulting from any upper extremity motions: in this study, the ratchet wrench push-pull operation (a typical extravehicular activity task). Established here are mathematical relationships used to calculate maximum torque production of isolated upper extremity joints. These relationships are a function of joint angle and joint velocity.

Pandya, Abhilash↗
NASA NTRSDate not supplied

Modeling of A Large-Scale Liquid Oxygen Propellant Transfer Test

Current planned NASA missions to the Moon and Mars involve the transfer of cryogenic propellants in orbit. Correctly predicting the flow rate during the propellant transfer operation could help with planning these operations. In lieu of expensive tests conducted on-orbit, accurate predictive computational models of these propellant transfer processes can be used to predict the propellant transfer flow rate. To gain confidence in these computational models, appropriate anchoring and validation to experimental data can be performed. Ground tests conducted at SpaceX involving the transfer of liquid oxygen were carried out to investigate the effect of the thermodynamic conditions including inlet pressure and temperature and downstream pressure on the flow rate. The results from the test were compared against flow rate predictions from a commercially available two-phase flow software. On average the model predicted the flow rates within 10% of the experimentally observed flow rates for the full range of thermodynamic inlet and outlet conditions.

Daniel Hauser↗
DOE OSTI2024

Computational multiphysics modeling of radioactive aerosol deposition in diverse human respiratory tract geometries

The evaluation of aerosol exposure relies on generic mathematical models that assume uniform particle deposition profiles over the human respiratory tract and do not account for subject-specific characteristics. Here we introduce a hybrid-automated computational workflow that generates personalized particle deposition profiles in 3D reconstructed human airways from computed tomography scans using Computational Fluid and Particle Dynamics simulations. This is the first large-scale study to consider realistic airways variability, where 380 lower and 40 upper human respiratory tract 3D geometries are reconstructed and parameterized. The data is clustered into nine groups using random forest regression. Computational fluid and particle dynamics simulations are conducted on these representative geometries using a realistic heavy-breathing respiratory cycle and radioactive iodine-131 as a source term. Monte Carlo radiation transport simulations are performed to obtain detailed energy deposition maps. Our findings emphasize the importance of personalized studies, as minor respiratory tract variations notably influence deposition patterns rather than global parameters of the lower airways, observing more than 30% variance in the mass deposition fraction.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
NASA NTRS1978

Prediction of nearfield jet entrainment by an interactive mixing/afterburning model

The development of a computational model (BOAT) for calculating nearfield jet entrainment, and its application to the prediction of nozzle boattail pressures, is discussed. BOAT accounts for the detailed turbulence and thermochemical processes occurring in the nearfield shear layers of jet engine (and rocket) exhaust plumes while interfacing with the inviscid exhaust and external flowfield regions in an overlaid, interactive manner. The ability of the model to analyze simple free shear flows is assessed by detailed comparisons with fundamental laboratory data. The overlaid methodology and the entrainment correction employed to yield the effective plume boundary conditions are assessed via application of BOAT in conjunction with the codes comprising the NASA/LRC patched viscous/inviscid model for determining nozzle boattail drag for subsonic/transonic external flows. Comparisons between the predictions and data on underexpanded laboratory cold air jets are presented.

Dash, S. M.↗
NASA NTRS1986

A model of Comet P/Giacobini-Zinner

A computer model of Comet P/Giacobini-Zinner is presented which contains photoprocesses, gas-phase chemical kinetics, energy balance, multifluid hydrodynamics with a transition to free molecular flow, and solar wind interaction. Recently the physics for electrons in the model has been improved by including electron impact ionization and dissociation and separately accounting for electron energetics. Electron heating and cooling mechanisms include photoprocesses, recombination processes, inelastic and elastic collisions with heavy molecules, and expansion cooling. The model incorporates an internally consistent interaction of the solar wind with the coma gas using the axisymmetric ideal fluid dynamic equations. The nuclear size and composition have been chosen to make the calculations relevant to the September 11, 1985 International Cometary Explorer (ICE) encounter with Comet P/Giacobini-Zinner. Model profiles of the temperature, velocity, and number density of the electrons are in good agreement with measurements along ICE's trajectory. The results indicate the probe passed through a region of the coma at the onset of the plasma tail.

Boice, D. C.↗
NASA NTRS2001

Shuttle Spacesuit: Fabric/LCVG Model Validation

A detailed spacesuit computational model is being developed at the Langley Research Center for radiation exposure evaluation studies. The details of the construction of the spacesuit are critical to estimation of exposures and assessing the risk to the astronaut on EVA. Past evaluations of spacesuit shielding properties assumed the basic fabric lay-up (Thermal Micrometeroid Garment, fabric restraints, and pressure envelope) and Liquid Cooling and Ventilation Garment (LCVG) could be homogenized as a single layer overestimating the protective properties over 60 percent of the fabric area. The present spacesuit model represents the inhomogeneous distributions of LCVG materials (mainly the water filled cooling tubes). An experimental test is performed using a 34-MeV proton beam and highresolution detectors to compare with model-predicted transmission factors. Some suggestions are made on possible improved construction methods to improve the spacesuit's protection properties.

Wilson, J. W.↗
NASA NTRS2001

Shuttle Spacesuit (Radiation) Model Development

A detailed spacesuit computational model is being developed at the Langley Research Center for exposure evaluation studies. The details of the construction of the spacesuit are critical to an estimate of exposures and for assessing the health risk to the astronaut during extravehicular activity (EVA). Fine detail of the basic fabric structure, helmet, and backpack is required to assure a valid evaluation. The exposure fields within the Computerized Anatomical Male (CAM) and Female (CAF) are evaluated at 148 and 156 points, respectively, to determine the dose fluctuations within critical organs. Exposure evaluations for ambient environments will be given and potential implications for geomagnetic storm conditions discussed.

Anderson, Brooke M.↗
NASA NTRS2001

Shuttle Spacesuit: Fabric/LCVG Model Validation

A detailed spacesuit computational model is being developed at the Langley Research Center for radiation exposure evaluation studies. The details of the construction of the spacesuit are critical to estimation of exposures and assessing the risk to the astronaut on EVA. Past evaluations of spacesuit shielding properties assumed the basic fabric lay-up (Thermal Micrometeroid Garment, fabric restraints, and pressure envelope) and Liquid Cooling and Ventilation Garment (LCVG) could be homogenized as a single layer overestimating the protective properties over 60 percent of the fabric area. The present spacesuit model represents the inhomogeneous distributions of LCVG materials (mainly the water filled cooling tubes). An experimental test is performed using a 34-MeV proton beam and high- resolution detectors to compare with model-predicted transmission factors. Some suggestions are made on possible improved construction methods to improve the spacesuit's protection properties.

Wilson, J. W.↗
NASA NTRS2002

Vortex Generator Model Developed for Turbomachinery

A computational model was developed at the NASA Glenn Research Center to investigate possible uses of vortex generators (VG's) for improving the performance of turbomachinery. A vortex generator is a small, winglike device that generates vortices at its tip. The vortices mix high-speed core flow with low-speed boundary layer flow and, thus, can be used to delay flow separation. VG's also turn the flow near the walls and, thus, can be used to control flow incidence into a turbomachinery blade row or to control secondary flows.

Chima, Rodrick V.↗