SEARCH · Engineering Papers

Results for “molecular modelling”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 829 records · Page 46

All sources NASA NTRS DOE OSTI

NASA NTRS1986

Analysis of the physical atomic forces between noble gas atoms, alkali ions and halogen ions

The physical forces between atoms and molecules are important in a number of processes of practical importance, including line broadening in radiative processes, gas and crystal properties, adhesion, and thin films. The components of the physical forces between noble gas atoms, alkali ions, and halogen ions are analyzed and a data base for the dispersion forces is developed from the literature based on evaluations with the harmonic oscillator dispersion model for higher order coefficients. The Zener model of the repulsive core is used in the context of the recent asymptotic wave functions of Handler and Smith; and an effective ionization potential within the Handler and Smith wave functions is defined to analyze the two body potential data of Waldman and Gordon, the alkali-halide molecular data, and the noble gas crystal and salt crystal data. A satisfactory global fit to this molecular and crystal data is then reproduced by the model to within several percent. Surface potentials are evaluated for noble gas atoms on noble gas and salt crystal surfaces with surface tension neglected. Within this context, the noble gas surface potentials on noble gas and salt crystals are considered to be accurate to within several percent.

Wilson, J. W.↗

NASA NTRS1981

The abundance and excitation of the carbon chains in interstellar molecular clouds

Emission lines from the carbon chains HC3N, HC5N, HC7N and HC9N were observed at 3 mm, 7 mm, and 1.4 cm in a number of dark clouds, Orion A and IRC(plus)10216. Non-LTE models were constructed to describe excitation and column densities. Component models for the Taurus dark cloud TMC-1 suggested that relative molecular abundances do not vary substantially along the cloud ridge, whereas the H2 density does by a factor of three. Data available for other dark clouds showed that the decrease in abundance with length from one carbon chain to the next is nearly constant, being close to 2.3. The decline in carbon chain abundance with length is steeper in Orion KL than in dark clouds by a factor of approximately four. Abundance ratios derived for the carbon star IRC(plus)10216 are uncertain, due to difficulties in modeling excitation rates in this environment.

Bujarrabal, V.↗

NASA NTRS2002

Radiation Effect on Human Tissue

Predicting the occurrence of human cancer following exposure of an epidemiologic population to any agent causing genetic damage is a difficult task. To an approximation, this is because the uncertainty of uniform exposure to the damaging agent, and the uncertainty of uniform processing of that damage within a complex set of biological variables, degrade the confidence of predicting the delayed expression of cancer as a relatively rare event within clinically normal individuals. This situation begs the need for alternate controlled experimental models that are predictive for the development of human cancer following exposures to agents causing genetic damage. Such models historically have not been of substantial proven value. It is more recently encouraging, however, that developments in molecular and cell biology have led to an expanded knowledge of human carcinogenesis, and of molecular markers associated with that process. It is therefore appropriate to consider new laboratory models developed to accomodate that expanded knowledge in order to assess the cancer risks associated with exposures to genotoxic agents. When ionizing radiation of space is the genotoxic agent, then a series of additional considerations for human cancer risk assessment must also be applied. These include the dose of radiation absorbed by tissue at different locations in the body, the quality of the absorbed radiation, the rate at which absorbed dose accumulates in tissue, the way in which absorbed dose is measured and calculated, and the alterations in incident radiation caused by shielding materials. It is clear that human cancer risk assessment for damage caused by ionizing radiation is a multidisciplinary responsibility, and that within this responsibility no single discipline can hold disproportionate sway if a risk assessment model of radiation-induced human cancer is to be developed that has proven value. Biomolecular and cellular markers from the work reported here are considered for use in assessing human cancer risk related to exposure to space radiation. This potential use must be integrated within the specified multidisciplinary context in order to create a new tool of molecular epidemiology that can hopefully then realistically assess this cancer risk.

Richmond, Robert C.↗

NASA NTRS1989

Particle kinetic simulation of high altitude hypervelocity flight

A new model for simulating the transfer of energy between the translational and rotational modes was derived for a homogeneous gas of diatomic molecules. The model was developed specifically for use in discrete particle simulation methods where molecular motion and inter-molecular collisions are treated at the molecular level. In such methods it is normal to assume a constant rotational collision number for the entire flowfield. The new model differs in that a temperature dependence is introduced which has been predicted by theory and observed in experiment. The new model is applied to the relaxation of rotational temperature, and is found to produce significant differences in comparison with the model normally employed at both high and low temperatures. Calculations have also been performed for a Mach 7 normal shock wave. Large differences in the solutions are again observed, with the new model offering an improved correspondence to the available experimental data.

Boyd, Iain D.↗

NASA NTRS1991

Bow shock models of ultracompact H II regions

This paper presents models of ultracompact H II regions as the bow shocks formed by massive stars, with strong stellar winds, moving supersonically through molecular clouds. The morphologies, sizes and brightnesses of observed objects match the models well. Plausible models are provided for the ultracompact H II regions G12.21 - 0.1, G29.96 - 0.02, G34.26 + 0.15, and G43.89 - 0.78. To do this, the equilibrium shape of the wind-blown shell is calculated, assuming momentum conservation. Then the shell is illuminated with ionizing radiation from the central star, radiative transfer for free-free emission through the shell is performed, and the resulting object is visualized at various angles for comparison with radio continuum maps. The model unifies most of the observed morphologies of ultracompact H II regions, excluding only those objects with spherical shells. Ram pressure confinement greatly lengthens the life of ultracompact H II regions, explaining the large number that exist in the Galaxy despite their low apparent kinematic ages.

Mac Low, Mordecai-Mark↗

NASA NTRS2000

NGC 1614: A Laboratory for Starburst Evolution

The modest extinction and reasonably face-on viewing geometry make the luminous infrared galaxy NGC 1614 an ideal laboratory for study of a powerful starburst. HST/NICMOS observations show: (1) deep CO stellar absorption, tracing a starburst nucleus about 45 pc in diameter; (2) surrounded by an approx. 600 pc diameter ring of supergiant H II regions revealed in Pa-alpha line emission; (3) lying within a molecular ring indicated by its extinction shadow in H - K; and (4) all at the center of a disturbed spiral galaxy. The luminosities of the giant H II regions in the ring axe extremely high, an order of magnitude brighter than 30 Doradus; very luminous H II regions, comparable with 30 Dor, are also found in the spiral arms of the galaxy. Luminous stellar clusters surround the nucleus and lie in the spiral arms, similar to clusters observed in other infrared luminous and ultraluminous galaxies. The star forming activity may have been initiated by a merger between a disk galaxy and a companion satellite, whose nucleus appears in projection about 300 pc to the NE of the nucleus of the primary galaxy. The relation of deep stellar CO bands to surrounding ionized gas ring to molecular gas indicates that the luminous starburst started in the nucleus and is propagating outward into the surrounding molecular ring. This hypothesis is supported by evolutionary starburst modeling that shows that the properties of NGC 1614 can be fitted with two short-lived bursts of star formation separated by 5 Myr (and by inference by a variety of models with a similar duration of star formation). The total dynamical mass of the starburst region of 1.3 x 10(exp 9) solar masses is mostly accounted for by the old pre-starburst stellar population. Although our starburst models use a modified Salpeter initial mass function (turning over near one solar mass), the tight mass budget suggests that the IMF may contain relatively more 10 - 30 solar masses stars and fewer low mass stars than the Salpeter function. The dynamical mass is nearly four times smaller than the mass of molecular gas estimated from the standard ratio of (C-12)O (1 - 0) to H2. A number of arguments place the mass of gas in the starburst region at approx. 25% of the dynamical mass, nominally about 1/15 and with an upper limit of 1/10 of the amount estimated from (C-12)O and the standard ratio.

Alonso-Herrero, A.↗

NASA NTRS2022

Development of an Effective Finite-rate Oxidation Model for NuSil-coated Charred Carbon Preform Ablators

Recently, a detailed effective finite-rate surface chemistry model was developed for the oxidation of FiberForm [1] using the molecular beam experimental data of Poovathingal et al., [2]. FiberForm is the major building block of the thermal protection system (TPS) material Phenolic Impregnated Carbon Ablator (PICA), commonly used by NASA. The surface chemistry model consists of detailed surface reaction mechanisms such as adsorption, desorption, and several types of Langmuir-Hinshelwood (LH) reactions to characterize the oxygen-carbon interactions at the surface. This model provides excellent agreement with the experimental data for oxidation product compositions and corresponding translational energy distributions. Further, an effective oxidation model was constructed that captures the equivalent interaction of oxygen inside the microstructure (including multiple surface collisions) via a modified reactivity for a smooth wall boundary condition. This enables the use of this model directly into Computational Fluid Dynamics (CFD) codes and Material Response (MR) codes to accurately simulate the gas–surface interactions within FiberForm without using the detailed micro-structure. However, this effective model is valid only for the virgin FiberForm. As the TPS material undergoes ablation, the preform carbon burns and turns into char. In addition, PICA is also coated with a protective silicon coating called NuSil for the purpose of mitigating the spread of phenolic dust, and limit contamination during clean room operations. Fig. 1 shows a X-ray microtomography image of a charred NuSil-coated PICA. The NuSil layer introduces species containing silicon into the product mixture. Further, the reactivity of the carbon within the char layer is different from the virgin FiberForm as shown in Fig. 2. Recently a new set of molecular beam experiments were performed on this NuSil-coated TPS material [3] with the same type of oxygen beam used in the previous experiments. Using the latest experimental data, the previously developed effective model will be extended to account for the charred carbon as well as the NuSil coating. Finally, this new effective model with three phases – preform carbon, char, and NuSil; will be compared and validated against the experimental product compositions.

K Swaminathan Gopalan↗

NASA NTRS1984

The dayside Venus ionosphere. II - Combined numerical model of ion and neutral composition above 120 km

The median vertical profile of ion densities for the dayside Venusian ionosphere obtained by the orbiter retarding potential analyzer (ORPA) is simulated by one-dimensional model calculations. The model includes both neutral and ionic chemistry, eddy and molecular diffusion for neutral constituents, and ion-plasma diffusion for ionic constituents. The electron and ion temperatures measured by the ORPA are used to calculate the plasma diffusion coefficients and scale heights for ions. The predicted O2(+) densities below about 200 km agree particularly well with observations by the ORPA, but the model values are significantly less than those measured by the orbiter ion mass spectrometer. The observed ion composition is interpreted in terms of densities of the neutral atmosphere and its composition.

Shimazaki, T.↗

NASA NTRS1987

Vibrationally excited molecular hydrogen in the upper atmosphere of Jupiter

A comprehensive theoretical model for vibrationally excited H2 in the upper atmosphere of Jupiter is presented. Theoretical calculations demonstrate the probable existence of significantly enhanced populations of vibrationally excited H2 in the Jovian upper atmosphere, especially in the auroral regions. It is also shown that this H2 is an important chemical sink of H(+) ions in the Jovian ionosphere and thus has a significant effect on the calculated ionospheric electron densities.

Cravens, T. E.↗

NASA NTRS1990

Rotational-translational energy transfer in rarefied nonequilibrium flows

A new model for simulating the transfer of energy between the translational and rotational modes is derived for a homogeneous gas of diatomic molecules. The model has been developed specifically for use in discrete particle simulation methods where molecular motion and intermolecular collisions are treated at the molecular level. A temperature dependence is introduced which has been predicted by theory and observed in experiment. The new model is applied to the relaxation of rotational temperature, and is found to produce significant differences in comparison with the model normally employed at both high and low temperatures. Calculations have also been performed for a Mach 7 normal shock wave.

Boyd, Iain D.↗

NASA NTRS1992

Hard X-ray tests of the unified model for an ultraviolet-detected sample of Seyfert 2 galaxies

An ultraviolet-detected sample of Seyfert 2 galaxies shows heavy photoelectric absorption in the hard X-ray band. The presence of UV emission combined with hard X-ray absorption argues strongly for a special geometry which must have the general properties of the Antonucci and Miller unified model. The observations of this sample are consistent with the picture in which the hard X-ray photons are viewed directly through the obscuring matter (molecular torus?) and the optical, UV, and soft X-ray continuum are seen in scattered light. The large range in X-ray column densities implies that there must be a large variation in intrinsic thicknesses of molecular tori, an assumption not found in the simplest of unified models. Furthermore, constraints based on the cosmic X-ray background suggest that some of the underlying assumptions of the unified model are wrong.

Mulchaey, John S.↗

NASA NTRS2022

ALMA Observations of Molecular Complexity in the Large Magellanic Cloud: The N105 Star-Forming Region

The Large Magellanic Cloud (LMC) is the nearest laboratory for detailed studies on the formation and survival of complex organic molecules (COMs), including biologically important ones, in lowmetallicity environments—typical for earlier cosmological epochs. We report the results of 1.2 mm continuum and molecular line observations of three fields in the star-forming region N105 with the Atacama Large Millimeter/submillimeter Array (ALMA). N105 lies at the western edge of the LMC bar with on-going star formation traced by H2O, OH, and CH3OH masers, ultracompact Hii regions, and young stellar objects. Based on the spectral line modeling, we estimated rotational temperatures, column densities, and fractional molecular abundances for twelve 1.2 mm continuum sources. We identified sources with a range of chemical make-ups, including two bona fide hot cores and four hot core candidates. The CH3OH emission is widespread and associated with all the continuum sources. COMs CH3CN and CH3OCH3 are detected toward two hot cores in N105 together with smaller molecules typically found in Galactic hot cores (e.g., SO2, SO, and HNCO) with the molecular abundances roughly scaling with metallicity. We report a tentative detection of the astrobiologically relevant formamide molecule (NH2CHO) toward one of the hot cores; if confirmed, this would be the first detection of NH2CHO in an extragalactic sub-solar metallicity environment. We suggest that metallicity inhomogeneities resulting from the tidal interactions between the LMC and the Small Magellanic Cloud (SMC) might have led to the observed large variations in COM abundances in LMC hot cores.

Marta Sewilo↗

NASA NTRS1986

Brown dwarfs and Jovian planets: A comparison

The recent detection of a subluminous companion to the M dwarf star VB8 has renewed interest in the characteristics of objects spanning the mass range from Jupiter to hydrogen burning stars. Atmospheric and interior models were constructed for objects in this mass regime, up to 30 Jupiter masses, with emphasis on understanding the relationship of brown dwarfs such as the VB8 companion to the better-studied Jovian planets. The atmospheric model solves the equation of radiative transfer assuming frequency dependent molecular opacity sources H2, He, H2O, CO, and CH4 which are important by virtue of the high cosmic abundance of their constituent atoms. Condensation of cosmochemically important materials, iron and silicates, in the atmosphere is possible, and the effect of such grains as opacity sources is assessed. The luminosity of the object is presumed due to degenerate cooling following a collapse phase and possibly deuterium burning and an interior model is constructed using as an outer boundary condition the temperature and pressure level at which the atmosphere becomes convective. The interior model is analogous to Jupiter, with a large liquid metallic-hydrogen core and a thinner molecular-hydrogen envelope. The oxidation state of carbon in the outer envelope of a brown dwarf of similar age to Jupiter is a function of the object's mass. This makes the wavelength dependence of the atmospheric opacity sensitive to the carbon to oxygen ratio, since the abundance of the primary source of molecular opacity, H2O, decreases as more oxygen is tied up as CO.

Lunine, J. I.↗

NASA NTRS1992

Model experiment to study the effect of turbulence on risetime and waveform of N waves

Typical measured sonic boom rise times are two to five times longer than rise times calculated using molecular relaxation theory. The difference may be due to atmospheric turbulence. A model experiment was set up to study the influence of turbulence on waveform and rise time of spark-produced N waves. The N waves propagate through turbulence generated by a plane jet. The model turbulence is scaled down from atmospheric turbulence by approximately the same factor as the model N wave is scaled down from the sonic boom. Our experiments show that passage through the turbulence produces a wide variety of changes in the N waveform. Spiked and rounded N waves are observed, and average rise time is increased by a factor of about 2. A tentative observation based on data obtained so far is that rise time is always increased, never decreased, by turbulence.

Lipkens, Bart↗

NASA NTRSDate not supplied

CONTAMINATION CONTROL FOR ULTRA-SENSITIVE LIFE DETECTION SCIENCE MISSIONS

"This study report summarizes technological developments in science-required contamination control for cost-capped, life-detection missions in the Solar System. Technology advances focus on developing implementable strategies to restrict contamination of the spacecraft and instruments by the launch vehicle hardware. Secondary bake out operations during cruise further reduce molecular contaminants down to femtomolar levels in the sample path. The study validated a full-spacecraft, deployable barrier design as an effective strategy to isolate the spacecraft from the pre-launch processing and launch environment (e.g., fairing acoustic materials). It accommodates late mounting of RTGs and other required prelaunch activities. A new, high-fidelity physics, contamination-transport model for particles (including cells and their parts) and science-relevant molecules (e.g., possible biomolecules) was developed to validate the barrier concept. Importantly, this model takes into account the physics of extremely clean surfaces achieved by the best traditional contamination engineering. The ability to deal with very low levels of particulate and molecular contamination makes this model unique among standard contamination modeling approaches. Modeling also demonstrated that a high-temperature bake out during interplanetary cruise of the sample collector that comprises the largest surface area in the sample path for an Enceladus orbiter reference mission, was extremely effective. This study included the evaluation of other details necessary for an effective contamination control strategy for life detection missions including feasibility of achieving parts per trillion level cleanliness for semi-volatile hydrocarbons in nitrogen purge gas, identification of launch vehicle services required for the baseline contamination control, and defining additional contamination control measures to be taken during launch operations. Key results of the study are: • New spacecraft barrier design that accommodates RTGs is readily cleanable and repairable. Deployment of a 1/3 scale model was successfully demonstrated. • The barrier reduces particle contamination (likely biological) from fairing to spacecraft by 1e-2 to 1e-3. • On-cruise bake-out of critical surfaces significantly reduced molecular contamination (by as much as 1e-12). Subsequently, the probability of a surface contamination particle being transported to an instrument by an ice particle is less than 5.1e-5 (for microbes specifically, 4.39e-10). The report concludes that a full-spacecraft barrier designed specifically for life-detection missions that require stringent control of particulate and molecular contaminates is an effective means of mitigating risks of false positive and negative results for life signature investigations. Further, secondary cleaning steps for critical sections of the sample path can be highly effective at reducing molecular contaminants to low femtomolar levels."

Contamination↗

NASA NTRSDate not supplied

Contamination Control for Ultra-Sensitive Life-Detection Missions

contamination, life detection, barrier, modeling↗

NASA NTRS1985

Cometary comae

The basis of our knowledge about the structure and composition of a comet nucleus is examined. Such knowledge is inferred from observations of the cometary atmosphere (coma). However, photodissociation, photoionization, and chemistry destroy the mother molecules evaporating from the nucleus. To extract the primary information, the chemical kinetics and the physics of the coma are modeled with a computer and the results are compared with coma observations. The physics and chemistry for a dust free coma are described taking into account energy balance, multi-fluid flow for fast atomic and molecular hydrogen and the bulk fluid, and the transition from a collision dominated inner region to the free molecular flow outer region. Special attention is paid to the molecular data requirements for the current modeld and for extended models which will include solar wind interaction and dust. Such models are an important tool in support of the Giotto mission to Halley's comet, in the analysis and interpretation of coma observations, and in the understanding of the earliest history of the solar system.

Huebner, W. F.↗

NASA NTRS1993

A nonequilibrium model for a moderate pressure hydrogen microwave discharge plasma

This document describes a simple nonequilibrium energy exchange and chemical reaction model to be used in a computational fluid dynamics calculation for a hydrogen plasma excited by microwaves. The model takes into account the exchange between the electrons and excited states of molecular and atomic hydrogen. Specifically, electron-translation, electron-vibration, translation-vibration, ionization, and dissociation are included. The model assumes three temperatures, translational/rotational, vibrational, and electron, each describing a Boltzmann distribution for its respective energy mode. The energy from the microwave source is coupled to the energy equation via a source term that depends on an effective electric field which must be calculated outside the present model. This electric field must be found by coupling the results of the fluid dynamics and kinetics solution with a solution to Maxwell's equations that includes the effects of the plasma permittivity. The solution to Maxwell's equations is not within the scope of this present paper.

Scott, Carl D.↗