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NASA NTRSDate not supplied

Modeling and Simulation of Tank Pressure Control using Zero-Boil Off Active Thermal Control for LOXSAT Technology Demonstration Mission

To-date, research and modeling of cryogenic fluid management technologies (CFM) for spaceflight has been limited to ground tests, short-duration zero-g simulations (e.g. drop towers), and small-scale experiments on-orbit. There has not been a large-scale flight demonstration of a flight-like system. As future NASA missions to take humans further from Earth will require large, in-space cryogenic propulsion vehicles, it is imperative to begin collecting flight data for these systems to accurately model and design future vehicles. To meet this goal, NASA awarded tipping point technology demonstration awards to Eta Space, Lockheed Martin, Space Exploration Technologies (SpaceX), and United Launch Alliance (ULA) to demonstrate on-orbit storage and transfer of cryogenic propellant. For its award, Eta Space is developing LOXSAT-1. It is a small satellite that will be launched on a Rocket Lab Electron rocket. The spacecraft consists of a Rocket Lab Photon spacecraft bus with a primary payload of a spherical liquid oxygen (LOX) storage tank with thermodynamic control systems. The primary objective of the mission is to demonstrate zero-boil-off storage of liquid oxygen. To accomplish this objective, the payload is equipped with an active thermal control system fluid loop that consists of propellant management device (PMD), positive-displacement pump, heat exchanger connected to a cryocooler, and a spray bar mixing injector. When the fluid loop is operating, fluid is drawn from the tank by the PMD and pumped through the heat exchanger, lowering the fluid temperature below the fluid temperature in the tank. This subcooled liquid is then injected back into the tank through the spray bar. The subcooled injected liquid has two effects. If it is sprayed into the ullage space, the injected liquid will form into jets or droplets and exchange heat with the ullage gas. This will cool and condense the gas, reducing the pressure in the tank. Additionally, the liquid that is not sprayed through the ullage, as well as any remaining liquid spray from the ullage, will rejoin the liquid mass of the tank, lowering the bulk temperature of the liquid. These combines effects provide for zero-boil off pressure control by lowering the tank pressure and the liquid saturation pressure simultaneously, ensuring the liquid stays subcooled. To model these complex mechanics and predict the performance of the active thermal control system, NASA is providing Eta Space with 3 parallel models of the tank. The approach of providing 3 different models allows for cross-checking and comparisons between the three to better understand how different modeling assumptions and selection semi-empirical factors affects the modeling result. Additionally, developing 3 models provides three different schemes for numerical simulation, providing confidence that results depict real physical phenomenon and not numerical quirks of the program. Within the tank thermodynamics, there are two primary areas of heat transfer we concern ourselves with: the heat transfer between the ullage space and the droplet spray, and between the ullage space and bulk liquid. For the droplet heat transfer, there are multiple sets of assumptions that can be made and correlations that can be used. Currently, two working models - the TankSIM model and Easy5 model – provide for an overview of the different approaches available. The TankSIM model and Easy5 model use two different models for droplet heating and evaporation that illustrate how the models use different types of mechanisms to arrive at the same answer. For the TankSIM model, droplets are treated as spheres of constant radius. Heat is transferred from the ullage to the droplet and warms the droplet until it reaches saturation, then the droplet begins evaporating and reducing its radius and mass. To calculate the heat transfer coefficient between the droplet and ullage, the Ranz-Marshall correlation is used. To determine the number of droplets in the ullage, a resident mass approach is used. This approach averages the number of droplets such that residuals at the start-up and shut-off of the spray bar cancel out. This same approach is used in the Easy5 model. The GFSSP model implements a linked list to track individual droplet “nodes” within the model. For the Easy5 model, the droplet is assumed to have an interface at a temperature equal to the saturation temperature corresponding to the pressure of the gas phase. The heat transfer from the gas to the interface and the interface to the droplet bulk is then calculated, and the net mass transfer between the droplet and interface is determined by performing an energy balance across the interface. For the gas side of the interface, the Ranz-Marshall correlation is used. For the liquid side of the interface, a variety of correlations were tried, including Kronig and Brink (1950) and effective conductivity models. As a result of these assumptions, the Easy5 model currently predicts faster depressurization, as at saturated vapor conditions, the heat transfer coeffect on the liquid side for the Easy5 model is greater than the heat transfer coefficient predicted by Ranz-Marshall used in the TankSIM code. This greater heat flux translates into faster condensation of the saturated ullage gas. At the bulk liquid to ullage interface, the models are in much closer agreement. Both models model the ullage as a sphere centered within the bulk liquid in the tank, and both use the energy-jumping boundary condition to model heat and mass transfer across the interface. There are slight differences in how the interface temperature is calculated, however. The Easy5 model assumes the temperature of the interface is equal to the saturation temperature associated with the pressure of the gas phase. The TankSIM model calculates this temperature with Alabovskii’s equation, which provides a correction factor for interface temperatures. Analysis tasks are focused on determining rates of depressurization within the tank during active cooling operation. To maintain net positive suction head at the pump inlet, the tank pressure cannot fall faster than the saturation pressure associated with the temperature of the bulk liquid. Additionally, there is interest in analyzing the performance of the loop at different pump speeds and cryocooler input powers. Adjusting the flowrate affects both the performance of the heat exchanger between the cryocooler and pumped liquid, and the heat transfer between the droplet spray and the ullage. Ideally, a pump speed and cryocooler power can be selected that will allow the tank to operate in zero-boil-off mode with a very narrow range of storage pressure.

zero boil-off↗
NASA NTRSDate not supplied

Modeling and Simulation of Tank Pressure Control using Zero-Boil Off Active Thermal Control for LOXSAT Technology Demonstration Mission

To-date, research and modeling of cryogenic fluid management technologies (CFM) for spaceflight has been limited to ground tests, short-duration zero-g simulations (e.g. drop towers), and small-scale experiments on-orbit. There has not been a large-scale flight demonstration of a flight-like system. As future NASA missions to take humans further from Earth will require large, in-space cryogenic propulsion vehicles, it is imperative to begin collecting flight data for these systems to accurately model and design future vehicles. To meet this goal, NASA awarded tipping point technology demonstration awards to Eta Space, Lockheed Martin, Space Exploration Technologies (SpaceX), and United Launch Alliance (ULA) to demonstrate on-orbit storage and transfer of cryogenic propellant. For its award, Eta Space is developing LOXSAT-1. It is a small satellite that will be launched on a Rocket Lab Electron rocket. The spacecraft consists of a Rocket Lab Photon spacecraft bus with a primary payload of a spherical liquid oxygen (LOX) storage tank with thermodynamic control systems. The primary objective of the mission is to demonstrate zero-boil-off storage of liquid oxygen. To accomplish this objective, the payload is equipped with an active thermal control system fluid loop that consists of propellant management device (PMD), positive-displacement pump, heat exchanger connected to a cryocooler, and a spray bar mixing injector. When the fluid loop is operating, fluid is drawn from the tank by the PMD and pumped through the heat exchanger, lowering the fluid temperature below the fluid temperature in the tank. This subcooled liquid is then injected back into the tank through the spray bar. The subcooled injected liquid has two effects. If it is sprayed into the ullage space, the injected liquid will form into jets or droplets and exchange heat with the ullage gas. This will cool and condense the gas, reducing the pressure in the tank. Additionally, the liquid that is not sprayed through the ullage, as well as any remaining liquid spray from the ullage, will rejoin the liquid mass of the tank, lowering the bulk temperature of the liquid. These combines effects provide for zero-boil off pressure control by lowering the tank pressure and the liquid saturation pressure simultaneously, ensuring the liquid stays subcooled. To model these complex mechanics and predict the performance of the active thermal control system, NASA is providing Eta Space with 3 parallel models of the tank. The approach of providing 3 different models allows for cross-checking and comparisons between the three to better understand how different modeling assumptions and selection semi-empirical factors affects the modeling result. Additionally, developing 3 models provides three different schemes for numerical simulation, providing confidence that results depict real physical phenomenon and not numerical quirks of the program. Within the tank thermodynamics, there are two primary areas of heat transfer we concern ourselves with: the heat transfer between the ullage space and the droplet spray, and between the ullage space and bulk liquid. For the droplet heat transfer, there are multiple sets of assumptions that can be made and correlations that can be used. Currently, two working models - the TankSIM model and Easy5 model – provide for an overview of the different approaches available. The TankSIM model and Easy5 model use two different models for droplet heating and evaporation that illustrate how the models use different types of mechanisms to arrive at the same answer. For the TankSIM model, droplets are treated as spheres of constant radius. Heat is transferred from the ullage to the droplet and warms the droplet until it reaches saturation, then the droplet begins evaporating and reducing its radius and mass. To calculate the heat transfer coefficient between the droplet and ullage, the Ranz-Marshall correlation is used. To determine the number of droplets in the ullage, a resident mass approach is used. This approach averages the number of droplets such that residuals at the start-up and shut-off of the spray bar cancel out. This same approach is used in the Easy5 model. The GFSSP model implements a linked list to track individual droplet “nodes” within the model. For the Easy5 model, the droplet is assumed to have an interface at a temperature equal to the saturation temperature corresponding to the pressure of the gas phase. The heat transfer from the gas to the interface and the interface to the droplet bulk is then calculated, and the net mass transfer between the droplet and interface is determined by performing an energy balance across the interface. For the gas side of the interface, the Ranz-Marshall correlation is used. For the liquid side of the interface, a variety of correlations were tried, including Kronig and Brink (1950) and effective conductivity models. As a result of these assumptions, the Easy5 model currently predicts faster depressurization, as at saturated vapor conditions, the heat transfer coeffect on the liquid side for the Easy5 model is greater than the heat transfer coefficient predicted by Ranz-Marshall used in the TankSIM code. This greater heat flux translates into faster condensation of the saturated ullage gas. At the bulk liquid to ullage interface, the models are in much closer agreement. Both models model the ullage as a sphere centered within the bulk liquid in the tank, and both use the energy-jumping boundary condition to model heat and mass transfer across the interface. There are slight differences in how the interface temperature is calculated, however. The Easy5 model assumes the temperature of the interface is equal to the saturation temperature associated with the pressure of the gas phase. The TankSIM model calculates this temperature with Alabovskii’s equation, which provides a correction factor for interface temperatures. Analysis tasks are focused on determining rates of depressurization within the tank during active cooling operation. To maintain net positive suction head at the pump inlet, the tank pressure cannot fall faster than the saturation pressure associated with the temperature of the bulk liquid. Additionally, there is interest in analyzing the performance of the loop at different pump speeds and cryocooler input powers. Adjusting the flowrate affects both the performance of the heat exchanger between the cryocooler and pumped liquid, and the heat transfer between the droplet spray and the ullage. Ideally, a pump speed and cryocooler power can be selected that will allow the tank to operate in zero-boil-off mode with a very narrow range of storage pressure.

zero boil-off↗
NASA NTRSDate not supplied

Modeling and Simulation of Tank Pressure Control using Zero-Boiloff Active Thermal Control for LOXSAT Technology Demonstration Mission

To-date, research and modeling of cryogenic fluid management technologies (CFM) for spaceflight has been limited to ground tests, short-duration zero-g simulations (e.g. drop towers), and small-scale experiments on-orbit. There has not been a large-scale flight demonstration of a flight-like system. As future NASA missions to take humans further from Earth will require large, in-space cryogenic propulsion vehicles, it is imperative to begin collecting flight data for these systems to accurately model and design future vehicles. To meet this goal, NASA awarded tipping point technology demonstration awards to Eta Space, Lockheed Martin, Space Exploration Technologies (SpaceX), and United Launch Alliance (ULA) to demonstrate on-orbit storage and transfer of cryogenic propellant. For its award, Eta Space is developing LOXSAT-1. It is a small satellite that will be launched on a Rocket Lab Electron rocket. The spacecraft consists of a Rocket Lab Photon spacecraft bus with a primary payload of a spherical liquid oxygen (LOX) storage tank with thermodynamic control systems. The primary objective of the mission is to demonstrate zero-boil-off storage of liquid oxygen. To accomplish this objective, the payload is equipped with an active thermal control system fluid loop that consists of propellant management device (PMD), positive-displacement pump, heat exchanger connected to a cryocooler, and a spray bar mixing injector. When the fluid loop is operating, fluid is drawn from the tank by the PMD and pumped through the heat exchanger, lowering the fluid temperature below the fluid temperature in the tank. This subcooled liquid is then injected back into the tank through the spray bar. The subcooled injected liquid has two effects. If it is sprayed into the ullage space, the injected liquid will form into jets or droplets and exchange heat with the ullage gas. This will cool and condense the gas, reducing the pressure in the tank. Additionally, the liquid that is not sprayed through the ullage, as well as any remaining liquid spray from the ullage, will rejoin the liquid mass of the tank, lowering the bulk temperature of the liquid. These combines effects provide for zero-boil off pressure control by lowering the tank pressure and the liquid saturation pressure simultaneously, ensuring the liquid stays subcooled. To model these complex mechanics and predict the performance of the active thermal control system, NASA is providing Eta Space with 3 parallel models of the tank. The approach of providing 3 different models allows for cross-checking and comparisons between the three to better understand how different modeling assumptions and selection semi-empirical factors affects the modeling result. Additionally, developing 3 models provides three different schemes for numerical simulation, providing confidence that results depict real physical phenomenon and not numerical quirks of the program. Within the tank thermodynamics, there are two primary areas of heat transfer we concern ourselves with: the heat transfer between the ullage space and the droplet spray, and between the ullage space and bulk liquid. For the droplet heat transfer, there are multiple sets of assumptions that can be made and correlations that can be used. Currently, two working models - the TankSIM model and Easy5 model – provide for an overview of the different approaches available. The TankSIM model and Easy5 model use two different models for droplet heating and evaporation that illustrate how the models use different types of mechanisms to arrive at the same answer. For the TankSIM model, droplets are treated as spheres of constant radius. Heat is transferred from the ullage to the droplet and warms the droplet until it reaches saturation, then the droplet begins evaporating and reducing its radius and mass. To calculate the heat transfer coefficient between the droplet and ullage, the Ranz-Marshall correlation is used. To determine the number of droplets in the ullage, a resident mass approach is used. This approach averages the number of droplets such that residuals at the start-up and shut-off of the spray bar cancel out. This same approach is used in the Easy5 model. The GFSSP model implements a linked list to track individual droplet “nodes” within the model. For the Easy5 model, the droplet is assumed to have an interface at a temperature equal to the saturation temperature corresponding to the pressure of the gas phase. The heat transfer from the gas to the interface and the interface to the droplet bulk is then calculated, and the net mass transfer between the droplet and interface is determined by performing an energy balance across the interface. For the gas side of the interface, the Ranz-Marshall correlation is used. For the liquid side of the interface, a variety of correlations were tried, including Kronig and Brink (1950) and effective conductivity models. As a result of these assumptions, the Easy5 model currently predicts faster depressurization, as at saturated vapor conditions, the heat transfer coeffect on the liquid side for the Easy5 model is greater than the heat transfer coefficient predicted by Ranz-Marshall used in the TankSIM code. This greater heat flux translates into faster condensation of the saturated ullage gas. At the bulk liquid to ullage interface, the models are in much closer agreement. Both models model the ullage as a sphere centered within the bulk liquid in the tank, and both use the energy-jumping boundary condition to model heat and mass transfer across the interface. There are slight differences in how the interface temperature is calculated, however. The Easy5 model assumes the temperature of the interface is equal to the saturation temperature associated with the pressure of the gas phase. The TankSIM model calculates this temperature with Alabovskii’s equation, which provides a correction factor for interface temperatures. Analysis tasks are focused on determining rates of depressurization within the tank during active cooling operation. To maintain net positive suction head at the pump inlet, the tank pressure cannot fall faster than the saturation pressure associated with the temperature of the bulk liquid. Additionally, there is interest in analyzing the performance of the loop at different pump speeds and cryocooler input powers. Adjusting the flowrate affects both the performance of the heat exchanger between the cryocooler and pumped liquid, and the heat transfer between the droplet spray and the ullage. Ideally, a pump speed and cryocooler power can be selected that will allow the tank to operate in zero-boil-off mode with a very narrow range of storage pressure.

zero boil-off↗
NASA NTRS1998

Thermal Water Vapor Emission from Shocked Regions in Orion

Using the Long Wavelength Spectrometer on board the Infrared Space Observatory, we have observed thermal water vapor emission from a roughly circular field of view approximately 75" in diameter centered on the Orion BN-KL region. The Fabry-Perot line strengths, line widths, and spectral line shifts observed in eight transitions between 71 and 125 micron show good agreement with models of thermal emission arising from a molecular cloud subjected to a magnetohydrodynamic C-type shock. Both the breadth and the relative strengths of the observed lines argue for emission from a shock rather than from warm quiescent gas in the Orion core. Although one of the eight transitions appears anomalously strong and may be subject to the effects of radiative pumping, the other seven indicate an H2O/H2 abundance ratio on the order of 5 x 10(exp -4) and a corresponding gas-phase oxygen-to-hydrogen abundance ratio on the order of 4 x 10(exp -4). Given current estimates of the interstellar, gas-phase, oxygen and carbon abundances in the solar vicinity, this value is consistent with theoretical shock models that predict the conversion into water of all the gas-phase oxygen that is not bound as CO. The overall cooling provided by rotational transitions of H2O in this region appears to be comparable to the cooling through rotational lines of CO but is an order of magnitude lower than cooling through H2 emission. However, the model that best fits our observations shows cooling by H2O and CO dominant in that portion of the postshock region where temperatures are below approximately 800 K and neither vibrational nor rotational radiative cooling by H2 is appreciable.

Harwitt, Martin↗
NASA NTRS1992

The structure of premixed particle-cloud flames

The structure of premixed flames propagating in combustible systems, containing uniformly distributed volatile fuel particles, in an oxidizing gas mixture, is analyzed. It is presumed that the fuel particles vaporize first to yield a gaseous fuel of known chemical structure, which is subsequently oxidized in the gas phase. The analysis is performed in the asymptotic limit, where the value of the characteristic Zeldovich number, based on the gas-phase oxidation of the gaseous fuel is large, and for values of phi(u) greater than or equal to 1.0, where phi(u) is the equivalence ratio based on the fuel available in the fuel particles. The structure of the flame is presumed to consist of a preheat vaporization zone where the rate of the gas-phase chemical reaction is small, a reaction zone where convection and the rate of vaporization of the fuel particles are small and a convection zone where diffusive terms in the conservation equations are small. For given values phi(u) the analysis yields results for the burning velocity and phi(g) where phi(g) is the effective equivalence ratio in the reaction zone. The analysis shows that even though phi(u) greater than or equal to 1.0, for certain cases the calculated value of phi(g) is less than unity. This prediction is in agreement with experimental observations.

Seshadri, K.↗
NASA NTRS2013

Exploring the Chemical Link Between Local Ellipticals and Their High-Redshift Progenitors

We present Keck/MOSFIRE K-band spectroscopy of the first mass-selected sample of galaxies at z approximately 2.3. Targets are selected from the 3D-Hubble Space Telescope Treasury survey. The six detected galaxies have a mean [N II]lambda6584/H-alpha ratio of 0.27 +/- 0.01, with a small standard deviation of 0.05. This mean value is similar to that of UV-selected galaxies of the same mass. The mean gas-phase oxygen abundance inferred from the [N II]/Halpha ratios depends on the calibration method, and ranges from 12+log(O/H)(sub gas) = 8.57 for the Pettini & Pagel calibration to 12+log(O/H)(sub gas) = 8.87 for the Maiolino et al. calibration. Measurements of the stellar oxygen abundance in nearby quiescent galaxies with the same number density indicate 12+log(O/H)(sub stars) = 8.95, similar to the gas-phase abundances of the z approximately 2.3 galaxies if the Maiolino et al. calibration is used. This suggests that these high-redshift star forming galaxies may be progenitors of today's massive early-type galaxies. The main uncertainties are the absolute calibration of the gas-phase oxygen abundance and the incompleteness of the z approximately 2.3 sample: the galaxies with detected Hα tend to be larger and have higher star formation rates than the galaxies without detected H-alpha, and we may still be missing the most dust-obscured progenitors.

Chemical↗
NASA NTRS1993

Computational techniques for flows with finite-rate condensation

A computational method to simulate the inviscid two-dimensional flow of a two-phase fluid was developed. This computational technique treats the gas phase and each of a prescribed number of particle sizes as separate fluids which are allowed to interact with one another. Thus, each particle-size class is allowed to move through the fluid at its own velocity at each point in the flow field. Mass, momentum, and energy are exchanged between each particle class and the gas phase. It is assumed that the particles do not collide with one another, so that there is no inter-particle exchange of momentum and energy. However, the particles are allowed to grow, and therefore, they may change from one size class to another. Appropriate rates of mass, momentum, and energy exchange between the gas and particle phases and between the different particle classes were developed. A numerical method was developed for use with this equation set. Several test cases were computed and show qualitative agreement with previous calculations.

Candler, Graham V.↗
NASA NTRS1993

A mechanism for the reduction in risk of decompression sickness in microgravity environment

There is an apparent reduction in the incidence of decompression sickness reported by astronauts (from both the USA and the USSR) during extravehicular activity (EVA). The expected incidence, based on studies conducted under unit gravity conditions in Earth-based laboratories, is greater than that encountered during EVA. A biophysical explanation has been proposed for this difference based upon the mechanism of stress-assisted nucleation. Since the partial pressure ratio at which this gas phase forms is considerably smaller in living systems that in quiescent in vitro models, it was proposed that mechanical forces are involved. In that the lower extremities of astronautics are not gravitationally loaded in microgravity, it is possible that tissue gas micronuclei are but minimally regenerated. Most likely, gas micronuclei formed on Earth (by ambulation under 1 g conditions) would be eventually depleted. In a crossover study, 20 individuals were decompressed--from 1 ATA to 0.43 ATA for 3 hours--following either being fully ambulatory at unit gravity or following being hypokinetic and adynamic (simulated microgravity of 3-day bed rest). The subjects were monitored for gas phase formation by means of precordial Doppler monitoring. The results indicate a reduction in whole body gas phase formation in individuals who were bed rested as compared with themselves when fully ambulatory (p = 0.02). In hypokinetic individuals, the protection conferred was equivalent to an extra 175 minutes of oxygen prebreathe. These results are compatible with a hypothesis relating stress-assisted nucleation to the continual formation of tissue gas micronuclei and their gradual depletion with hypokinesia.

Powell, Michael R.↗
NASA NTRS1977

Chemical vapor deposition reactor

An improved chemical vapor deposition reactor is characterized by a vapor deposition chamber configured to substantially eliminate non-uniformities in films deposited on substrates by control of gas flow and removing gas phase reaction materials from the chamber. Uniformity in the thickness of films is produced by having reactive gases injected through multiple jets which are placed at uniformally distributed locations. Gas phase reaction materials are removed through an exhaust chimney which is positioned above the centrally located, heated pad or platform on which substrates are placed. A baffle is situated above the heated platform below the mouth of the chimney to prevent downdraft dispersion and scattering of gas phase reactant materials.

Chern, S. S.↗
NASA NTRS2000

Solid Fuel Burning in Steady, Strained, Premixed Flow Fields: The Graphite/Air/Methane System

A detailed numerical investigation was conducted on the simultaneous burning of laminar premixed CH4/air flames and solid graphite in a stagnation flow configuration. The graphite and methane were chosen for this model, given that they are practical fuels and their chemical kinetics are considered as the most reliable ones among solid and hydrocarbon fuels, respectively. The simulation was performed by solving the quasi-one-dimensional equations of mass, momentum, energy, and species. The GRI 2.1 scheme was used for the gas-phase kinetics, while the heterogeneous kinetics were described by a six-step mechanism including stable and radical species. The effects of the graphite surface temperature, the gas-phase equivalence ratio, and the aerodynamic strain rate on the graphite burning rate and NO, production and destruction mechanisms were assessed. Results indicate that as the graphite temperature increases, its burning rate as well as the NO, concentration increase. Furthermore, it was found that by increasing the strain rate, the graphite burning rate increases as a result of the augmented supply of the gas-phase reactants towards the surface, while the NO, concentration decreases as a result of the reduced residence time. The effect of the equivalence ratio on both the graphite burning rate and NO, concentration was found to be non-monotonic and strongly dependent on the graphite temperature. Comparisons between results obtained for a graphite and a chemically inert surface revealed that the chemical activity of the graphite surface can result to the reduction of NO through reactions of the CH3, CH2, CH, and N radicals with NO.

Egolfopoulos, Fokion N.↗
NASA NTRS1998

The Postshock Chemical Lifetimes of Outflow Tracers and a Possible New Mechanism to Produce Water Ice Mantles

We have used a coupled time-dependent chemical and dynamical model to investigate the lifetime of the chemical legacy in the wake of C-type shocks. We concentrate this study on the chemistry of H2O and O2, two molecules which are predicted to have abundances that are significantly affected in shock-heated gas. Two models are presented: (1) a three-stage model of preshock, shocked, and postshock gas; and (2) a Monte Carlo cloud simulation where we explore the effects of stochastic shock activity on molecular gas over a cloud lifetime. For both models we separately examine the pure gas-phase chemistry as well as the chemistry including the interactions of molecules with grain surfaces. In agreement with previous studies, we find that shock velocities in excess of 10 km/s are required to convert all of the oxygen not locked in CO into H2O before the gas has an opportunity to cool. For pure gas phase models the lifetime of the high water abundances, or "H2O legacy," in the postshock gas is approximately (4-7) x 10(exp 5) yr, independent of the gas density. A density dependence for the lifetime of H2O is found in gas-grain models as the water molecules deplete onto grains at the depletion timescale. Through the Monte Carlo cloud simulation we demonstrate that the time-average abundance of H2O, the weighted average of the amount of time gas spends in preshock, shock, and postshock stages, is a sensitive function of the frequency of shocks. Thus we predict that the abundance of H2O, and to a lesser extent O2, can be used to trace the history of shock activity in molecular gas. We use previous large-scale surveys of molecular outflows to constrain the frequency of 10 km/s shocks in regions with varying star formation properties and discuss the observations required to test these results. We discuss the postshock lifetimes for other possible outflow tracers (e.g., SiO and CH3OH) and show that the differences between the lifetimes for various tracers can produce potentially observable chemical variations between younger and older outflows. For gas-grain models we find that the abundance of water-ice on grain surfaces can be quite large and is comparable to that observed in molecular clouds. This offers a possible alternative method to create water mantles without resorting to grain surface chemistry: gas heating and chemical modification due to a C-type shock and subsequent depletion of the gas-phase species onto grain mantles.

Bergin, Edwin A.↗
NASA NTRS1990

Turbulence modulation effect on evaporating spray characterization

The effects of turbulence modulation on the evaporating spray characteristics of a liquid fuel jet are numerically investigated. Two modulation models are implemented into the k-epsilon two-equation model. The gas phase is solved by a pressure-based method on a Eulerian frame and droplets are solved by a stochastic discrete particle technique based on Lagrangian formulation. The k-epsilon models are used to characterize the time and length scales of the gas phase turbulence for droplet dispersions and droplet/turbulence interactions. The modulation models are found to have significant effects on gas phase dynamics, and are less important for the droplet dynamics. Numerical predictions are compared with the experimental data of Drallemier and Peters (1990).

Shang, H. M.↗
NASA NTRS1991

Formation of ions and radicals from icy grains in comets

Ion and radical formation in comets are thought to occur primarily by photodissociation of gas phase molecules. Experimental evidence and theoretical calculations are presented that show that some of the radical and ions can come directly from ice grains. The experimental evidence suggest that if the frozen molecules on the surface of grains undergo direct dissociation then they may be able to release radicals directly in the gas phase. If the molecules undergo predissociation it is unlikely that they will release radicals in the gas phase since they should be quenched. Calculations of this direct photodissociation mechanism further indicate that even if the parent molecule undergoes direct dissociation, the yield will not be high enough to explain the rays structure in comets unless the radicals are stored in the grains and then released when the grain evaporates. Calculations were also performed to determine the maximum number of ions that can be stored in an icy grain's radius. This number is compared with the ratio of the ion to neutral molecular density. The comparison suggests that some of the ions observed near the nucleus of the comet could have originally been present in the cometary nucleus. It is also pointed out that the presence of these ions in icy grains could lead to radical formation via electron recombination. Finally, an avalanche process was evaluated as another means of producing ions in comets.

Jackson, William M.↗
NASA NTRS2005

Interstellar PAH in the Laboratory and in Space. What have we Learned from the New Generation of Laboratory and Observational Studies?

Polycyclic Aromatic Hydrocarbons (PAHs) are an important and ubiquitous component of carbon-bearing materials in space. PAHs are the best-known candidates to account for the IR emission bands (UIR bands) and PAH spectral features are now being used as new probes of the ISM. PAHs are also thought to be among the carriers of the diffuse interstellar absorption bands (DIBs). In the model dealing with the interstellar spectral features, PAHs are present as a mixture of radicals, ions and neutral species. PAH ionization states reflect the ionization balance of the medium while PAH size, composition, and structure reflect the energetic and chemical history of the medium. A major challenge for laboratory astrophysics is to reproduce (in a realistic way) the physical conditions that exist in the emission and/or absorption interstellar zones. An extensive laboratory program has been developed at NASA Ames to assess the physical and chemical properties of PAHs in such environments and to describe how they influence the radiation and energy balance in space and the interstellar chemistry. In particular, laboratory experiments provide measurements of the spectral characteristics of interstellar PAH analogs from the ultraviolet and visible range to the infrared range for comparison with astronomical data. This paper will focus on the recent progress made in the laboratory to measure the direct absorption spectra of neutral and ionized PAHs in the gas phase in the near-UV and visible range in astrophysically relevant environments. These measurements provide data on PAHs and nanometer-sized particles that can now be directly compared to astronomical observations. The harsh physical conditions of the IS medium - characterized by a low temperature, an absence of collisions and strong VUV radiation fields - are simulated in the laboratory by associating a molecular beam with an ionizing discharge to generate a cold plasma expansion. PAH ions are formed from the neutral precursors in an isolated environment at low temperature (of the order of 100 K). The spectra of neutral and ionized PAHs are measured using the high sensitivity methods of cavity ring down spectroscopy (CRDS). These experiments provide unique information on the spectra of free, cold large carbon molecules and ions in the gas phase. Intrinsic band profiles and band positions of cold gas-phase PAHs can now be measured with high-sensitivity spectroscopy and directly compared to the astronomical data. The electronic bands measured for ionized PAH are found to be intrinsically broad (about 20 cm(sup -1)) while the bands associated with the neutral precursors are narrower (of the order of 2 - 10 cm(sup -1)). The laboratory data are discussed and compared with recent astronomical spectra of large and narrow DIBs and with the spectra of circumstellar environments of selected carbon stars and the implications for the interstellar PAH population are derived. Preliminary results also show that carbon nanoparticles are formed during the short residence time of the precursors in the plasma.

Salama, Farid↗
NASA NTRS2005

PAHs and the Diffuse Interstellar Bands. What have we Learned from the New Generation of Laboratory and Observational Studies?

Polycyclic Aromatic Hydrocarbons (PAHs) are an important and ubiquitous component of carbon-bearing materials in space. PAHs are the best-known candidates to account for the IR emission bands (UIR bands) and PAH spectral features are now being used as new probes of the ISM. PAHs are also thought to be among the carriers of the diffuse interstellar absorption bands (DIBs). In the model dealing with the interstellar spectral features, PAHs are present as a mixture of radicals, ions and neutral species. PAH ionization states reflect the ionization balance of the medium while PAH size, composition, and structure reflect the energetic and chemical history of the medium. A major challenge for laboratory astrophysics is to reproduce (in a realistic way) the physical conditions that exist in the emission and/or absorption interstellar zones, An extensive laboratory program has been developed at NASA Ames to characterize the physical and chemical properties of PAHs in astrophysical environments and to describe how they influence the radiation and energy balance in space and the interstellar chemistry. In particular, laboratory experiments provide measurements of the spectral characteristics of interstellar PAH analogs from the ultraviolet and visible range to the infrared range for comparison with astronomical data. This paper will focus on the recent progress made in the laboratory to measure the direct absorption spectra of neutral and ionized PAHs in the gas phase in the near-W and visible range in astrophysically relevant environments. These measurements provide data on PAHs and nanometer-sized particles that can now be directly compared to astronomical observations. The harsh physical conditions of the IS medium - characterized by a low temperature, an absence of collisions and strong V W radiation fields - are simulated in the laboratory by associating a molecular beam with an ionizing discharge to generate a cold plasma expansion. PAH ions are formed from the neutral precursors in an isolated environment at low temperature (of the order of 100 K). The spectra of neutral and ionized PAHs are measured using the high sensitivity methods of cavity ring down spectroscopy (CRDS). These experiments provide unique information on the spectra of free, cold large carbon molecules and ions in the gas phase. Intrinsic band profiles and band positions of cold gas-phase PAHs can now be measured with high- sensitivity spectroscopy and directly compared to the astronomical data. The electronic bands measured for ionized PAH are found to be intrinsically broad (about 20/cm) while the bands associated with the neutral precursors are narrower (of the order of 2 - 10/cm).

Salama, Farid↗
NASA NTRS1985

Modeling a Transient Catalytic Combustor

Transient model of monolith catalytic combustor presented in report done under NASA/DOE contract. Model assumes quasi-steady gas phase and thermally "thin" solid. In gas-phase treatment, several quasi-global chemical reactions assumed capable of describing CO and unburnt hydrocarbon emissions in fuel-lean operations. In steady-state computation presented, influence of selected operating and design parameters on minimum combustor length studied. When fast transient responses required, both steady and unsteady studies made to achieve meaningful compromise in design.

Tien, J. S.↗
NASA NTRS1990

Three dimensional simulation of hydrogen chloride and hydrogen fluoride during the Airborne Arctic Stratospheric Expedition

Simulations of the evolution of stratospheric distributions of hydrogen chloride (HCl) and hydrogen fluoride (HF) have been carried out for the period of the Airborne Arctic Stratospheric Expedition (AASE) with a three-dimensional chemistry-transport model. Simulations were performed assuming only homogeneous gas phase chemistry for HF and both homogeneous gas phase and heterogeneous chemistry for HCl. Results show heterogeneous loss of HCl is needed to provide agreement with infrared column measurements. Estimates of the impact of heterogeneous loss on the global HCl distribution are obtained from the model. Reductions of HCl due to heterogeneous loss are calculated to be localized to regions of high vorticity, even after more than a month of integration.

Kaye, Jack A.↗