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Results for “Molecular simulation”

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At least 559 records · Page 31

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NASA NTRS2001

Organic Synthesis in Simulated Interstellar Ice Analogs

Comets and carbonaceous micrometeorites may have been significant sources of organic compounds on the early Earth. Ices on grains in interstellar dense molecular clouds contain a variety of simple molecules as well as aromatic molecules of various sizes. While in these clouds the icy grains are processed by ultraviolet light and cosmic radiation which produces more complex organic molecules. ID We have run laboratory simulations to identify the types of molecules which could have been generated photolytically in pre-cometary ices. Experiments were conducted by forming various realistic interstellar mixed-molecular ices with and without polycyclic aromatic hydrocarbons (PAHs) at approx. 10 K under high vacuum irradiated with LTV light from a hydrogen plasma lamp: The residue that remained after warming to room temperature was analyzed by HPLC, and by laser desorption mass spectrometry. The residue contains several classes of compounds which may be of prebiotic significance.

Dworkin, Jason P.↗

NASA NTRS1979

The photolytic degradation and oxidation of organic compounds under simulated Martian conditions

Cosmochemical considerations suggest various potential sources for the accumulation of organic matter on Mars. However the Viking Molecular Analysis did not indicate any indigenous organic compounds on the surface of Mars. Their disappearance from the top layer is most likely caused by the combined action of the high solar radiation flux and various oxidizing species in the Martian atmosphere and regolith. In this study the stability of several organic substances and a sample of the Murchison meteorite was tested under simulated Martian conditions. After adsorption on powdered quartz, samples of adenine, glycine and naphthalene were irradiated with UV light at various oxygen concentrations and exposure times. In the absence of oxygen, adenine and glycine appeared stable over the given irradiation period, whereas a definite loss was observed in the case of naphthalene, as well as in the volatilizable and pyrolizable content of the Murchison meteorite. The presence of oxygen during UV exposure caused a significant increase in the degradation rate of all samples. It is likely that similar processes have led to the destruction of organic materials on the surface of Mars.

Oro, J.↗

NASA NTRS2003

Comparison of mode estimation methods and application in molecular clock analysis

BACKGROUND: Distributions of time estimates in molecular clock studies are sometimes skewed or contain outliers. In those cases, the mode is a better estimator of the overall time of divergence than the mean or median. However, different methods are available for estimating the mode. We compared these methods in simulations to determine their strengths and weaknesses and further assessed their performance when applied to real data sets from a molecular clock study. RESULTS: We found that the half-range mode and robust parametric mode methods have a lower bias than other mode methods under a diversity of conditions. However, the half-range mode suffers from a relatively high variance and the robust parametric mode is more susceptible to bias by outliers. We determined that bootstrapping reduces the variance of both mode estimators. Application of the different methods to real data sets yielded results that were concordant with the simulations. CONCLUSION: Because the half-range mode is a simple and fast method, and produced less bias overall in our simulations, we recommend the bootstrapped version of it as a general-purpose mode estimator and suggest a bootstrap method for obtaining the standard error and 95% confidence interval of the mode.

Evolution, Molecular↗

NASA NTRS1990

Molecular arrangements and conformations of liquid n-tridecane chains confined between two hard walls

Monte Carlo simulations based on united CH2 atoms linked with fixed bond lengths and angles, and continuously varying torsional angles subject to appropriate interaction energies, were used to study liquid n-tridecane chains confined between two parallel hard walls with 5 mm separation. The molecules located in the central region are noted to be in very close agreement with ideal unperturbed chains. Nearly all the chain units in the first segmental layer adjacent to the walls belong to two-dimensional chains, and exhibit considerable orientational correlations between neighboring segments of different chains.

Vacatello, Michele↗

NASA NTRS2018

Reynolds-Stress Budgets in an Impinging Shock Wave/Boundary-Layer Interaction

Implicit large-eddy simulation (ILES) of a shock wave/boundary-layer interaction (SBLI) was performed. Comparisons with experimental data showed a sensitivity of the current prediction to the modeling of the sidewalls. This was found to be common among various computational studies in the literature where periodic boundary conditions were used in the spanwise direction, as was the case in the present work. Thus, although the experiment was quasi-two-dimensional, the present simulation was determined to be two-dimensional. Quantities present in the exact equation of the Reynolds-stress transport, i.e., production, molecular diffusion, turbulent transport, pressure diffusion, pressure strain, dissipation, and turbulent mass flux were calculated. Reynolds-stress budgets were compared with past large-eddy simulation and direct numerical simulation datasets in the undisturbed portion of the turbulent boundary layer to validate the current approach. The budgets in SBLI showed the growth in the production term for the primary normal stress and energy transfer mechanism was led by the pressure strain term in the secondary normal stresses. The pressure diffusion term, commonly assumed as negligible by turbulence model developers, was shown to be small but non-zero in the normal stress budgets, however it played a key role in the primary shear stress budget.

shock wave/boundary-layer interactio↗

NASA NTRS1987

Direct simulation of aerothermal loads for an aeroassist flight experiment vehicle

Results of a numerical study using the direct simulation Monte Carlo (DSMC) method are presented for the hypersonic flow about an elliptically blunted cone. The flow conditions are those for a proposed Aeroassist Flight Experiment (AFE) vehicle. The altitude range considered is that from 130 to 90 km which encompasses most of the transitional flow regime for the AFE vehicle, that is, the region bounded by free molecular and continuum flow. Freestream velocities of 9.9 to 7.5 km/sec are considered. The numerical simulations show that noncontinuum effects are evident for all cases considered. The onset of chemical dissociation occurs at a simulated altitude of about 130 km. Results presented highlight the thermal and chemical nonequilibrium nature of the flowfield and the impact of these effects on the surface heating and body drag. A calculation which included the additional effects of ionization and thermal radiation demonstrates that the inclusion of such efects would not significantly alter the surface quantities calculated in the present study. The radiative heating is negligible when compared with the convective heating, and the same would be true for the other conditions considered.

Dogra, Virendra K.↗

NASA NTRS1977

One-dimensional models

The current status of predictions by one dimensional models is reported. The following items are discussed: (1) model mechanics; (2) the parametric simulation of vertical transport, the effects of diurnally varying reactants; and (3) molecular multiple scattering. Possible sinks for chlorofluoromethanes is discussed as well as the uncertanties involved on making predictions of stratospheric ozone change.

Source record↗

NASA NTRS1987

Transport of passive scalars in a turbulent channel flow

A direct numerical simulation of a turbulent channel flow with three passive scalars at different molecular Prandtl numbers is performed. Computed statistics including the turbulent Prandtl numbers are compared with existing experimental data. The computed fields are also examined to investigate the spatial structure of the scalar fields. The scalar fields are highly correlated with the streamwise velocity; the correlation coefficient between the temperature and the streamwise velocity is as high as 0.95 in the wall region. The joint probability distributions between the temperature and velocity fluctuations are also examined; they suggest that it might be possible to model the scalar fluxes in the wall region in a manner similar to the Reynolds stresses.

Kim, John↗

NASA NTRS1987

Transport of passive scalars in a turbulent channel flow

Kim, John↗

NASA NTRS1990

The performance of multilayer insulation in a rapidly depressurizing environment

The performance of multilayer insulation in a rapidly depressurizing environment is determined by the variation of heat transfer with internal pressure and the pressure history of the interstitial gas. Measurements of thermal performance were made on three multilayer insulation configurations at room temperature and steady state pressures from 10(exp -6) to 10(exp -1) torr. The heat transfer due to gas conduction alone correlated with the kinetic theory of gases in the molecular flow regime. Pressure histories were measured in a unique apparatus which simulated the depressurization rate of a boost vehicle. The pressure histories on both sides of two of the configurations were measured to bound the actual interstitial pressure. The results of the two types of measurements agreed with earlier work and were combined to make performance predictions using an actual ascent pressure history.

Efromson, Ronald A.↗

NASA NTRS1992

Model for oxygen recombination on silicon-dioxide surfaces. II - Implications toward reentry heating

This paper briefly reviews the model for recombination of oxygen on a silicon-dioxide surface presented in detail in a previous paper. New data supporting the model is also presented. The ramifications of the model toward the production of excited molecular oxygen is examined as it pertains to surface heating. A reentry simulation is given and compared to STS-2 reentry data, and conclusions are drawn as to the implications of the recombination model toward reentry heating. A possible buffering of the heating above a critical temperature associated with the physics of the model is also discussed.

Jumper, E. J.↗

NASA NTRS1992

A non-linearly stable implicit finite element algorithm for hypersonic aerodynamics

A generalized curvilinear coordinate Taylor weak statement implicit finite element algorithm is developed for the two-dimensional and axisymmetric compressible Navier-Stokes equations for ideal and reacting gases. For accurate hypersonic simulation, air is modeled as a mixture of five perfect gases, i.e., molecular and atomic oxygen and nitrogen as well as nitric oxide. The associated pressure is then determined via Newton solution of the classical chemical equilibrium equation system. The directional semidiscretization is achieved using an optimal metric data Galerkin finite element weak statement, on a developed 'companion conservation law system', permitting classical test and trial space definitions. Utilizing an implicit Runge-Kutta scheme, the terminal algorithm is then nonlinearly stable, and second-order accurate in space and time on arbitrary curvilinear coordinates. Subsequently, a matrix tensor product factorization procedure permits an efficient numerical linear algebra handling for large Courant numbers. For ideal- and real-gas hypersonic flows, the algorithm generates essentially nonoscillatory numerical solutions in the presence of strong detached shocks and boundary layer-inviscid flow interactions.

Iannelli, G. S.↗

NASA NTRS1991

Ab initio study of C + H3+ reactions

The reaction C + H3+ --> CH(+) + H2 is frequently used in models of dense interstellar cloud chemistry with the assumption that it is fast, i.e. there are no potential energy barriers inhibiting it. Ab initio molecular orbital study of the triplet CH3+ potential energy surface (triplet because the reactant carbon atom is a ground state triplet) supports this hypothesis. The reaction product is 3 pi CH+; the reaction is to exothermic even though the product is not in its electronic ground state. No path has been found on the potential energy surface for C + H3+ --> CH2(+) + H reaction.

NASA Discipline Exobiology↗

NASA NTRS2011

Radiation Shielding of Lunar Regolith/Polyethylene Composites and Lunar Regolith/Water Mixtures

Space radiation is a complex mixed field of ionizing radiation that can pose hazardous risks to sophisticated electronics and humans. Mission planning for lunar exploration and long duration habitat construction will face tremendous challenges of shielding against various types of space radiation in an attempt to minimize the detrimental effects it may have on materials, electronics, and humans. In late 2009, the Lunar Crater Observation and Sensing Satellite (LCROSS) discovered that water content in lunar regolith found in certain areas on the moon can be up to 5.6 +/-2.8 weight percent (wt%) [A. Colaprete, et. al., Science, Vol. 330, 463 (2010). ]. In this work, shielding studies were performed utilizing ultra high molecular weight polyethylene (UHMWPE) and aluminum, both being standard space shielding materials, simulated lunar regolith/ polyethylene composites, and simulated lunar regolith mixed with UHMWPE particles and water. Based on the LCROSS findings, radiation shielding experiments were conducted to test for shielding efficiency of regolith/UHMWPE/water mixtures with various percentages of water to compare relative shielding characteristics of these materials. One set of radiation studies were performed using the proton synchrotron at the Loma Linda Medical University where high energy protons similar to those found on the surface of the moon can be generated. A similar experimental protocol was also used at a high energy spalation neutron source at Los Alamos Neutron Science Center (LANSCE). These experiments studied the shielding efficiency against secondary neutrons, another major component of space radiation field. In both the proton and neutron studies, shielding efficiency was determined by utilizing a tissue equivalent proportional counter (TEPC) behind various thicknesses of shielding composite panels or mixture materials. Preliminary results from these studies indicated that adding 2 wt% water to regolith particles could increase shielding of the regolith materials by about 6%. The findings may be utilized to extend the possibilities of potential candidate materials for lunar habitat structures, will potentially impact the design criteria of future human bases on the moon, and provide some guidelines for future space mission planning with respect to radiation exposure and risks posed on astronauts.

Johnson, Quincy F.↗

NASA NTRS2015

A 1-D Model of the 4 Bed Molecular Sieve of the Carbon Dioxide Removal Assembly

Developments to improve system efficiency and reliability for water and carbon dioxide separation systems on crewed vehicles combine sub-scale systems testing and multi-physics simulations. This paper describes the development of COMSOL simulations in support of the Life Support Systems (LSS) project within NASA's Advanced Exploration Systems (AES) program. Specifically, we model the 4 Bed Molecular Sieve (4BMS) of the Carbon Dioxide Removal Assembly (CDRA) operating on the International Space Station (ISS).

Coker, Robert↗

NASA NTRS2016

Budget of Turbulent Kinetic Energy in a Shock Wave Boundary-Layer Interaction

Implicit large-eddy simulation (ILES) of a shock wave/boundary-layer interaction (SBLI) was performed. Quantities present in the exact equation of the turbulent kinetic energy transport were accumulated and used to calculate terms like production, dissipation, molecular diffusion, and turbulent transport. The present results for a turbulent boundary layer were validated by comparison with direct numerical simulation data. It was found that a longer development domain was necessary for the boundary layer to reach an equilibrium state and a finer mesh resolution would improve the predictions. In spite of these findings, trends of the present budget match closely with that of the direct numerical simulation. Budgets for the SBLI region are presented at key axial stations. These budgets showed interesting dynamics as the incoming boundary layer transforms and the terms of the turbulent kinetic energy budget change behavior within the interaction region.

shock wave/boundary-layer interaction↗

NASA NTRS2012

Modeling of Laser Vaporization and Plume Chemistry in a Boron Nitride Nanotube Production Rig

Flow in a pressurized, vapor condensation (PVC) boron nitride nanotube (BNNT) production rig is modeled. A laser provides a thermal energy source to the tip of a boron ber bundle in a high pressure nitrogen chamber causing a plume of boron-rich gas to rise. The buoyancy driven flow is modeled as a mixture of thermally perfect gases (B, B2, N, N2, BN) in either thermochemical equilibrium or chemical nonequilibrium assuming steady-state melt and vaporization from a 1 mm radius spot at the axis of an axisymmetric chamber. The simulation is intended to define the macroscopic thermochemical environment from which boron-rich species, including nanotubes, condense out of the plume. Simulations indicate a high temperature environment (T > 4400K) for elevated pressures within 1 mm of the surface sufficient to dissociate molecular nitrogen and form BN at the base of the plume. Modifications to Program LAURA, a finite-volume based solver for hypersonic flows including coupled radiation and ablation, are described to enable this simulation. Simulations indicate that high pressure synthesis conditions enable formation of BN vapor in the plume that may serve to enhance formation of exceptionally long nanotubes in the PVC process.

Gnoffo, Peter A.↗

NASA NTRS2017

Results of Simulated Galactic Cosmic Radiation (GCR) and Solar Particle Events (SPE) on Spectra Restraint Fabric

Spectra or similar Ultra-high-molecular-weight polyethylene (UHMWPE) fabric is the likely choice for future structural space suit restraint materials due to its high strength-to-weight ratio, abrasion resistance, and dimensional stability. During long duration space missions, space suits will be subjected to significant amounts of high-energy radiation from several different sources. To insure that pressure garment designs properly account for effects of radiation, it is important to characterize the mechanical changes to structural materials after they have been irradiated. White Sands Test Facility (WSFTF) collaborated with the Crew and Thermal Systems Division at the Johnson Space Center (JSC) to irradiate and test various space suit materials by examining their tensile properties through blunt probe puncture testing and single fiber tensile testing after the materials had been dosed at various levels of simulated GCR and SPE Iron and Proton beams at Brookhaven National Laboratories. The dosages were chosen based on a simulation developed by the Structural Engineering Division at JSC for the expected radiation dosages seen by space suit softgoods seen on a Mars reference mission. Spectra fabric tested in the effort saw equivalent dosages at 2x, 10x, and 20x the predicted dose as well as a simulated 50 year exposure to examine the range of effects on the material and examine whether any degradation due to GCR would be present if the suit softgoods were stored in deep space for a long period of time. This paper presents the results of this work and outlines the impact on space suit pressure garment design for long duration deep space missions.

Peters, Benjamin↗