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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
NASA NTRS2000

Theoretical Modeling and Computer Simulations for the Origins and Evolution of Reproducing Molecular Systems and Complex Systems with Many Interactive Parts

Our research effort has produced nine publications in peer-reviewed journals listed at the end of this report. The work reported here are in the following areas: (1) genetic network modeling; (2) autocatalytic model of pre-biotic evolution; (3) theoretical and computational studies of strongly correlated electron systems; (4) reducing thermal oscillations in atomic force microscope; (5) transcription termination mechanism in prokaryotic cells; and (6) the low glutamine usage in thennophiles obtained by studying completely sequenced genomes. We discuss the main accomplishments of these publications.

Liang, Shoudan↗
NASA NTRS2003

Subgrid Combustion Modeling for the Next Generation National Combustion Code

In the first year of this research, a subgrid turbulent mixing and combustion methodology developed earlier at Georgia Tech has been provided to researchers at NASA/GRC for incorporation into the next generation National Combustion Code (called NCCLES hereafter). A key feature of this approach is that scalar mixing and combustion processes are simulated within the LES grid using a stochastic 1D model. The subgrid simulation approach recovers locally molecular diffusion and reaction kinetics exactly without requiring closure and thus, provides an attractive feature to simulate complex, highly turbulent reacting flows of interest. Data acquisition algorithms and statistical analysis strategies and routines to analyze NCCLES results have also been provided to NASA/GRC. The overall goal of this research is to systematically develop and implement LES capability into the current NCC. For this purpose, issues regarding initialization and running LES are also addressed in the collaborative effort. In parallel to this technology transfer effort (that is continuously on going), research has also been underway at Georgia Tech to enhance the LES capability to tackle more complex flows. In particular, subgrid scalar mixing and combustion method has been evaluated in three distinctly different flow field in order to demonstrate its generality: (a) Flame-Turbulence Interactions using premixed combustion, (b) Spatially evolving supersonic mixing layers, and (c) Temporal single and two-phase mixing layers. The configurations chosen are such that they can be implemented in NCCLES and used to evaluate the ability of the new code. Future development and validation will be in spray combustion in gas turbine engine and supersonic scalar mixing.

Menon, Suresh↗
NASA NTRS2017

Physiological and Molecular Changes in Various Biological Organisms Cultured under Simulated Microgravity Conditions

Microgravity is one of the most import factors in space flight where its impact on living biological organisms is concerned. Many different ailments have been reported in astronauts such as spaceflight related osteopenia, cardiovascular concerns, and loss of eye sight. In order to understand why µg causes these issues we must understand what is happening at the most basic of biological structures, the cell. The work done in this report is a culmination of contributions made to a much larger project. The project seeks to understand how cellular physiology is changing in SMG conditions and use this knowledge to feed into a follow-up study on the genetic changes that are seen in SMG environments. Cells were imaged using confocal microscopy after 20hrs and 48hrs in a 3D clinostat called the Gravite. Lengths, widths, heights, and total cell areas were measured using an image analysis software package ImageJ. There were significant differences in lengths and widths of cell nuclei, and total area of cell coverage. The report then discusses some of the problems with the testing apparatus and how 3D printing technology may be used to create better sample holders for the 3D clinostat.

cell biology↗
NASA NTRSDate not supplied

A Simulated Drilling Mission to Search for Bio-molecular Signatures of Life on Mars Performed in the Atacama Desert (Chile): Demonstrating Drilling, Sample Handling, and Life-Detection Instruments Remotely Operated with Mission-like Protocols

The search for evidence of life on Mars requires accessing materials that are protected from the oxidizing and irradiated conditions at the surface. Mars rovers Curiosity and Perseverance have performed shallow (few cm) drilling to access relevant samples. The upcoming ExoMars mission will acquire samples from up to 2 meters depth. Field experiments in Mars analog sites help prepare for this and other future deep drilling missions. In Sept. 2019 the ARADS (Atacama Rover Astrobiology Drilling Studies project (Glass et al. 2022) conducted a rover-based drilling mission to search for bio-molecular evidence of life in a Mars analog site in Atacama Chile.

Carol R. Stoker↗
NASA NTRS1993

Simulated rarefied aerodynamics of the Magellan spacecraft during aerobraking

Aerodynamic loads upon the Magellan spacecraft during aerobraking through the atmosphere of Venus are computed at off-design attitudes with a direct simulation Monte Carlo (DSMC) particle method. Simulated rarefied flows at nominal altitudes near 140 km and an entry speed of 8.6 km/s were compared to simulated and analytic free molecular results. Aerodynamic moments, forces, and heating for rarefied entry at all attitudes were 7-10 percent below free molecular results. All moments acted to restore the vehicle to its nominal zero-pitch, zero-yaw attitude. Suggested canting of the solar panels is an innovative configuration to assess gas-surface interaction during aerobraking. The resulting roll torques about the central body-axis as predicted in rarefied flow simulations were nearly twice that predicted for free molecular flow, although differences became less distinct for thermal accommodation coefficients well below unity. Roll torques increased dramatically with reduced accommodation coefficients employed in the simulation. In the DSMC code, periodic free-molecule boundary conditions and a coarse computational grid and body resolution served to minimize the simulation size and cost while retaining solution validity.

Haas, Brian L.↗
NASA NTRS1995

High Performance Parallel Computational Nanotechnology

At a recent press conference, NASA Administrator Dan Goldin encouraged NASA Ames Research Center to take a lead role in promoting research and development of advanced, high-performance computer technology, including nanotechnology. Manufacturers of leading-edge microprocessors currently perform large-scale simulations in the design and verification of semiconductor devices and microprocessors. Recently, the need for this intensive simulation and modeling analysis has greatly increased, due in part to the ever-increasing complexity of these devices, as well as the lessons of experiences such as the Pentium fiasco. Simulation, modeling, testing, and validation will be even more important for designing molecular computers because of the complex specification of millions of atoms, thousands of assembly steps, as well as the simulation and modeling needed to ensure reliable, robust and efficient fabrication of the molecular devices. The software for this capacity does not exist today, but it can be extrapolated from the software currently used in molecular modeling for other applications: semi-empirical methods, ab initio methods, self-consistent field methods, Hartree-Fock methods, molecular mechanics; and simulation methods for diamondoid structures. In as much as it seems clear that the application of such methods in nanotechnology will require powerful, highly powerful systems, this talk will discuss techniques and issues for performing these types of computations on parallel systems. We will describe system design issues (memory, I/O, mass storage, operating system requirements, special user interface issues, interconnects, bandwidths, and programming languages) involved in parallel methods for scalable classical, semiclassical, quantum, molecular mechanics, and continuum models; molecular nanotechnology computer-aided designs (NanoCAD) techniques; visualization using virtual reality techniques of structural models and assembly sequences; software required to control mini robotic manipulators for positional control; scalable numerical algorithms for reliability, verifications and testability. There appears no fundamental obstacle to simulating molecular compilers and molecular computers on high performance parallel computers, just as the Boeing 777 was simulated on a computer before manufacturing it.

Saini, Subhash↗
NASA NTRS2003

Iron catalyst chemistry in modeling a high-pressure carbon monoxide nanotube reactor

The high-pressure carbon monoxide (HiPco) technique for producing single-wall carbon nanotubes (SWNTs) is analyzed with the use of a chemical reaction model coupled with flow properties calculated along streamlines, calculated by the FLUENT code for pure carbon monoxide. Cold iron pentacarbonyl, diluted in CO at about 30 atmospheres, is injected into a conical mixing zone, where hot CO is also introduced via three jets at 30 degrees with respect to the axis. Hot CO decomposes the Fe(CO)5 to release atomic Fe. Then iron nucleates and forms clusters that catalyze the formation of SWNTs by a disproportionation reaction (Boudouard) of CO on Fe-containing clusters. Alternative nucleation rates are estimated from the theory of hard sphere collision dynamics with an activation energy barrier. The rate coefficient for carbon nanotube growth is estimated from activation energies in the literature. The calculated growth was found be about an order of magnitude greater than measured, regardless of the nucleation rate. A study of cluster formation in an incubation zone prior to injection into the reactor shows that direct dimer formation from Fe atoms is not as important as formation via an exchange reaction of Fe with CO in FeCO.

Evaluation Studies↗
NASA NTRS2015

Effects of Atomic-Scale Structure on the Fracture Properties of Amorphous Carbon - Carbon Nanotube Composites

The fracture of carbon materials is a complex process, the understanding of which is critical to the development of next generation high performance materials. While quantum mechanical (QM) calculations are the most accurate way to model fracture, the fracture behavior of many carbon-based composite engineering materials, such as carbon nanotube (CNT) composites, is a multi-scale process that occurs on time and length scales beyond the practical limitations of QM methods. The Reax Force Field (ReaxFF) is capable of predicting mechanical properties involving strong deformation, bond breaking and bond formation in the classical molecular dynamics framework. This has been achieved by adding to the potential energy function a bond-order term that varies continuously with distance. The use of an empirical bond order potential, such as ReaxFF, enables the simulation of failure in molecular systems that are several orders of magnitude larger than would be possible in QM techniques. In this work, the fracture behavior of an amorphous carbon (AC) matrix reinforced with CNTs was modeled using molecular dynamics with the ReaxFF reactive forcefield. Care was taken to select the appropriate simulation parameters, which can be different from those required when using traditional fixed-bond force fields. The effect of CNT arrangement was investigated with three systems: a single-wall nanotube (SWNT) array, a multi-wall nanotube (MWNT) array, and a SWNT bundle system. For each arrangement, covalent bonds are added between the CNTs and AC, with crosslink fractions ranging from 0-25% of the interfacial CNT atoms. The SWNT and MWNT array systems represent ideal cases with evenly spaced CNTs; the SWNT bundle system represents a more realistic case because, in practice, van der Waals interactions lead to the agglomeration of CNTs into bundles. The simulation results will serve as guidance in setting experimental processing conditions to optimize the mechanical properties of CNT composites.

Jensen, Benjamin D.↗
NASA NTRS1982

Detonation propulsion experiments and theory

Test data are presented for the use of a single detonation of explosives in long-cone, short-cone, straight, and firing-plug nozzles to provide propulsion in a simulated Jupiter atmosphere, as well as the ambient gases N, CO2 and He. The long-cone nozzle yielded a progressive increase with ambient pressure for the higher molecular weight gases CO2 and N, while the lower molecular weight He and simulated Jupiter atmosphere showed a specific pulse decrease with increasing ambient pressure. The short-plug nozzle yielded a small specific impulse reduction with increasing ambient pressure, and its results were found to be nearly independent of ambient gas molecular weight. All data gathered are analyzed by using first principles, approximate blast wave theory predictions, and two-dimensional numerical calculations. Rarefaction and oscillatory wave phenomena are found to significantly influence specific impulse.

Back, L. H.↗
NASA NTRS2005

DNA Damage by Ionizing Radiation: Tandem Double Lesions by Charged Particles

Oxidative damages by ionizing radiation are the source of radiation-induced carcinogenesis, damage to the central nervous system, lowering of the immune response, as well as other radiation-induced damages to human health. Monte Carlo track simulations and kinetic modeling of radiation damages to the DNA employ available molecular and cellular data to simulate the biological effect of high and low LET radiation io the DNA. While the simulations predict single and double strand breaks and base damages, so far all complex lesions are the result of stochastic coincidence from independent processes. Tandem double lesions have not yet been taken into account. Unlike the standard double lesions that are produced by two separate attacks by charged particles or radicals, tandem double lesions are produced by one single attack. The standard double lesions dominate at the high dosage regime. On the other hand, tandem double lesions do not depend on stochastic coincidences and become important at the low dosage regime of particular interest to NASA. Tandem double lesions by hydroxyl radical attack of guanine in isolated DNA have been reported at a dosage of radiation as low as 10 Gy. The formation of two tandem base lesions was found to be linear with the applied doses, a characteristic of tandem lesions. However, tandem double lesions from attack by a charged particle have not been reported.

Huo, Winifred M.↗
NASA NTRS1997

GSFC Space Simulation Laboratory Contamination Philosophy: Efficient Space Simulation Chamber Cleaning Techniques

This paper will provide a general overview of the molecular contamination philosophy of the Space Simulation Test Engineering Section and how the National Aeronautics and Space Administration (NASA) Goddard Space Flight Center (GSFC) space simulation laboratory controls and maintains the cleanliness of all its facilities, thereby, minimizing down time between tests. It will also briefly cover the proper selection and safety precautions needed when using some chemical solvents for wiping, washing, or spraying thermal shrouds when molecular contaminants increase to unacceptable background levels.

Roman, Juan A.↗
NASA NTRS2008

25th Space Simulation Conference. Environmental Testing: The Earth-Space Connection

Topics covered include: Methods of Helium Injection and Removal for Heat Transfer Augmentation; The ESA Large Space Simulator Mechanical Ground Support Equipment for Spacecraft Testing; Temperature Stability and Control Requirements for Thermal Vacuum/Thermal Balance Testing of the Aquarius Radiometer; The Liquid Nitrogen System for Chamber A: A Change from Original Forced Flow Design to a Natural Flow (Thermo Siphon) System; Return to Mercury: A Comparison of Solar Simulation and Flight Data for the MESSENGER Spacecraft; Floating Pressure Conversion and Equipment Upgrades of Two 3.5kw, 20k, Helium Refrigerators; Affect of Air Leakage into a Thermal-Vacuum Chamber on Helium Refrigeration Heat Load; Special ISO Class 6 Cleanroom for the Lunar Reconnaissance Orbiter (LRO) Project; A State-of-the-Art Contamination Effects Research and Test Facility Martian Dust Simulator; Cleanroom Design Practices and Their Influence on Particle Counts; Extra Terrestrial Environmental Chamber Design; Contamination Sources Effects Analysis (CSEA) - A Tool to Balance Cost/Schedule While Managing Facility Availability; SES and Acoustics at GSFC; HST Super Lightweight Interchangeable Carrier (SLIC) Static Test; Virtual Shaker Testing: Simulation Technology Improves Vibration Test Performance; Estimating Shock Spectra: Extensions beyond GEVS; Structural Dynamic Analysis of a Spacecraft Multi-DOF Shaker Table; Direct Field Acoustic Testing; Manufacture of Cryoshroud Surfaces for Space Simulation Chambers; The New LOTIS Test Facility; Thermal Vacuum Control Systems Options for Test Facilities; Extremely High Vacuum Chamber for Low Outgassing Processing at NASA Goddard; Precision Cleaning - Path to Premier; The New Anechoic Shielded Chambers Designed for Space and Commercial Applications at LIT; Extraction of Thermal Performance Values from Samples in the Lunar Dust Adhesion Bell Jar; Thermal (Silicon Diode) Data Acquisition System; Aquarius's Instrument Science Data System (ISDS) Automated to Acquire, Process, Trend Data and Produce Radiometric System Assessment Reports; Exhaustive Thresholds and Resistance Checkpoints; Reconfigurable HIL Testing of Earth Satellites; FPGA Control System for the Automated Test of MicroShutters; Ongoing Capabilities and Developments of Re-Entry Plasma Ground Tests at EADS-ASTRIUM; Operationally Responsive Space Standard Bus Battery Thermal Balance Testing and Heat Dissipation Analysis; Galileo - The Serial-Production AIT Challenge; The Space Systems Environmental Test Facility Database (SSETFD), Website Development Status; Simulated Reentry Heating by Torching; Micro-Vibration Measurements on Thermally Loaded Multi-Layer Insulation Samples in Vacuum; High Temperature Life Testing of 80Ni-20Cr Wire in a Simulated Mars Atmosphere for the Sample Analysis at Mars (SAM) Instrument Suit Gas Processing System (GPS) Carbon Dioxide Scrubber; The Planning and Implementation of Test Facility Improvements; and Development of a Silicon Carbide Molecular Beam Nozzle for Simulation Planetary Flybys and Low-Earth Orbit.

Packard, Edward↗
NASA NTRS2002

Collaborative Simulation Grid: Multiscale Quantum-Mechanical/Classical Atomistic Simulations on Distributed PC Clusters in the US and Japan

A multidisciplinary, collaborative simulation has been performed on a Grid of geographically distributed PC clusters. The multiscale simulation approach seamlessly combines i) atomistic simulation backed on the molecular dynamics (MD) method and ii) quantum mechanical (QM) calculation based on the density functional theory (DFT), so that accurate but less scalable computations are performed only where they are needed. The multiscale MD/QM simulation code has been Grid-enabled using i) a modular, additive hybridization scheme, ii) multiple QM clustering, and iii) computation/communication overlapping. The Gridified MD/QM simulation code has been used to study environmental effects of water molecules on fracture in silicon. A preliminary run of the code has achieved a parallel efficiency of 94% on 25 PCs distributed over 3 PC clusters in the US and Japan, and a larger test involving 154 processors on 5 distributed PC clusters is in progress.

Kikuchi, Hideaki↗
NASA NTRS2018

Preliminary Testing of NASA's Molecular Adsorber Coating Technology for Future Missions to Mars

The Molecular Adsorber Coating (MAC) is a sprayable coatings technology that was developed at NASA Goddard Space Flight Center (GSFC). The coating is comprised of highly porous, zeolite materials that help capture outgassed molecular contaminants on spaceflight applications. The adsorptive capabilities of the coating can alleviate molecular contamination concerns on or near sensitive surfaces and instruments within a spacecraft. This paper will discuss the preliminary testing of NASA’s MAC technology for use on future missions to Mars. The study involves evaluating the coating’s molecular adsorption properties in simulated test conditions, which include the vacuum environment of space and the Martian atmosphere. MAC adsorption testing was performed using a commonly used plasticizer called dioctyl phthalate (DOP) as the test contaminant.

CO2↗
NASA NTRS2018

Preliminary Testing of NASA's Molecular Adsorber Coating Technology for Future Missions to Mars

The Molecular Adsorber Coating (MAC) is a sprayable coatings technology that was developed at NASA Goddard Space Flight Center (GSFC). The coating is comprised of highly porous, zeolite materials that help capture outgassed molecular contaminants on spaceflight applications. The adsorptive capabilities of the coating can alleviate molecular contamination concerns on or near sensitive surfaces and instruments within a spacecraft. This paper will discuss the preliminary testing of NASA's MAC technology for use on future missions to Mars. The study involves evaluating the coating's molecular adsorption properties in simulated test conditions, which include the vacuum environment of space and the Martian atmosphere. MAC adsorption testing was performed using a commonly used plasticizer called dioctyl phthalate (DOP) as the test contaminant.

outgassing↗
NASA NTRS2016

Prebiotic Chemistry and Atmospheric Warming of Early Earth by an Active Young Sun

Nitrogen is a critical ingredient of complex biological molecules. Molecular nitrogen, however, which was outgassed Into the Earth's early atmosphere, is relatively chemically inert and nitrogen fixation into more chemically reactive compounds requires high temperatures. Possible mechanisms of nitrogen fixation include lightning, atmospheric shock heating by meteorites, and solar ultraviolet radiation. Here we show that nitrogen fixation in the early terrestrial atmosphere can be explained by frequent and powerful coronal mass ejection events from the young Sun -- so-called superflares. Using magnetohydrodynamic simulations constrained by Kepler Space Telescope observations, we find that successive superflare ejections produce shocks that accelerate energetic particles, which would have compressed the early Earth's magnetosphere. The resulting extended polar cap openings provide pathways for energetic particles to penetrate into the atmosphere and, according to our atmospheric chemistry simulations, initiate reactions converting molecular nitrogen, carbon dioxide and methane to the potent greenhouse gas nitrous oxide as well as hydrogen cyanide, an essential compound for life. Furthermore, the destruction of N2, C02 and CH, suggests that these greenhouse gases cannot explain the stability of liquid water on the early Earth. Instead, we propose that the efficient formation of nitrous oxide could explain a warm early Earth.

Airapetian, V. S.↗
NASA NTRS1987

Direct simulation of high-vorticity gas flows

The computational limitations associated with the molecular dynamics (MD) method and the direct simulation Monte Carlo (DSMC) method are reviewed in the context of the computation of dilute gas flows with high vorticity. It is concluded that the MD method is generally limited to the dense gas case in which the molecular diameter is one-tenth or more of the mean free path. It is shown that the cell size in DSMC calculations should be small in comparison with the mean free path, and that this may be facilitated by a new subcell procedure for the selection of collision partners.

Bird, G. A.↗
NASA NTRS1984

Solution influence on biomolecular equilibria - Nucleic acid base associations

Various attempts to construct an understanding of the influence of solution environment on biomolecular equilibria at the molecular level using computer simulation are discussed. First, the application of the formal statistical thermodynamic program for investigating biomolecular equilibria in solution is presented, addressing modeling and conceptual simplications such as perturbative methods, long-range interaction approximations, surface thermodynamics, and hydration shell. Then, Monte Carlo calculations on the associations of nucleic acid bases in both polar and nonpolar solvents such as water and carbon tetrachloride are carried out. The solvent contribution to the enthalpy of base association is positive (destabilizing) in both polar and nonpolar solvents while negative enthalpies for stacked complexes are obtained only when the solute-solute in vacuo energy is added to the total energy. The release upon association of solvent molecules from the first hydration layer around a solute to the bulk is accompanied by an increase in solute-solvent energy and decrease in solvent-solvent energy. The techniques presented are expectd to displace less molecular and more heuristic modeling of biomolecular equilibria in solution.

Pohorille, A.↗