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NASA NTRS1996

Spray Combustion Modeling with VOF and Finite-Rate Chemistry

A spray atomization and combustion model is developed based on the volume-of-fluid (VOF) transport equation with finite-rate chemistry model. The gas-liquid interface mass, momentum and energy conservation laws are modeled by continuum surface force mechanisms. A new solution method is developed such that the present VOF model can be applied for all-speed range flows. The objectives of the present study are: (1) to develop and verify the fractional volume-of-fluid (VOF) cell partitioning approach into a predictor-corrector algorithm to deal with multiphase (gas-liquid) free surface flow problems; (2) to implement the developed unified algorithm in a general purpose computational fluid dynamics (CFD) code, Finite Difference Navier-Stokes (FDNS), with droplet dynamics and finite-rate chemistry models; and (3) to demonstrate the effectiveness of the present approach by simulating benchmark problems of jet breakup/spray atomization and combustion. Modeling multiphase fluid flows poses a significant challenge because a required boundary must be applied to a transient, irregular surface that is discontinuous, and the flow regimes considered can range from incompressible to highspeed compressible flows. The flow-process modeling is further complicated by surface tension, interfacial heat and mass transfer, spray formation and turbulence, and their interactions. The major contribution of the present method is to combine the novel feature of the Volume of Fluid (VOF) method and the Eulerian/Lagrangian method into a unified algorithm for efficient noniterative, time-accurate calculations of multiphase free surface flows valid at all speeds. The proposed method reformulated the VOF equation to strongly couple two distinct phases (liquid and gas), and tracks droplets on a Lagrangian frame when spray model is required, using a unified predictor-corrector technique to account for the non-linear linkages through the convective contributions of VOF. The discontinuities within the sharp interface will be modeled as a volume force to avoid stiffness. Formations of droplets, tracking of droplet dynamics and modeling of the droplet breakup/evaporation, are handled through the same unified predictor-corrector procedure. Thus the new algorithm is non-iterative and is flexible for general geometries with arbitrarily complex topology in free surfaces. The FDNS finite-difference Navier-Stokes code is employed as the baseline of the current development. Benchmark test cases of shear coaxial LOX/H2 liquid jet with atomization/combustion and impinging jet test cases are investigated in the present work. Preliminary data comparisons show good qualitative agreement between data and the present analysis. It is indicative from these results that the present method has great potential to become a general engineering design analysis and diagnostics tool for problems involving spray combustion.

Chen, Yen-Sen↗

NASA NTRS1972

Equatorial thermospheric composition and its variations

The neutral atmospheric composition experiment on the San Marco - 3 satellite has measured the composition of the equatorial atmosphere from 29 April to 29 November 1971. Preliminary results on the diurnal variation of atmospheric composition from 19 May to 30 June at 225 km. altitude are presented. The diurnal variation of helium is seen to reach its maximum near 0800 hours and its minimum in the late afternoon in contrast to the behavior of molecular nitrogen and argon. The atomic oxygen densities show smaller variations than the other gases. The mass densities calculated from the composition data agree well with those determined from the in situ drag force measurements and from orbital decay measurements.

Newton, G. P.↗

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 NTRS1991

Ion Generators

"Kaufman thrusters," or electron bombardment thrusters, were developed for a spacecraft electric propulsion technique called ion propulsion. The technique, conceived by a Lewis Research Center engineer, is used by industry to etch microcircuits for electronic systems and deposition of thin films as coatings on gas atoms to create ions in a discharge chamber. The ions are ejected from the chamber as ion beams, then mixed with an equal number of electrons becoming a thrusting force. Commonwealth Scientific Corporation's product line derives largely from Dr. Kaufman's technology and includes ion sources for a number of applications.

Source record↗

NASA NTRSDate not supplied

Effect of Aromaticity on Soot Formation: A Reactive Molecular Dynamics Study

This study investigates the formation of soot from n-dodecane and its blend with m-xylene under pyrolytic and low-oxygen conditions with reactive molecular dynamics (MD) simulations. ReaxFF force field is used to simulate the interactions of fuel and oxygen molecules at engine-relevant conditions (2500-3500 K and 70-75 bar). Fuel molecules with carbon atom density of 0.03 g/cm 3 are dispersed into a cube and constant temperature simulations are carried out with a Nosé-Hoover thermostat. Pyrolysis of n-dodecane and the chemical pathway towards the formation of aromatic hydrocarbons are investigated. The initial pyrolysis rate of n-dodecane is observed to be slightly higher with the addition of aromatic compounds and oxygen. While the first aromatics formed from the decomposed n-dodecane are phenyl radicals at 2500 K, decomposition of the aliphatic fuel compound is observed to be necessary to build a carbon cluster, and eventually soot. Morphological properties of the created soot particles are also analyzed. The maturity, size and aromatics content of the soot particle are slightly affected with the addition of m-xylene and oxygen at 3500 K within the 3 ns simulation time possibly due the formation of larger and more condensed aromatic rings, resulting in larger soot molecules. The outcomes of this study provide important insights into the formation mechanism of soot and its morphological characteristics depending on varying fuel concentrations at pyrolysis and low oxygen engine conditions. Results of this analysis will further contribute to the understanding of contrail formation on generated soot particles originated from the combustion of different chemical components with particle chemistry matching companion experiments.

soot formation↗

NASA NTRS1990

Studies of the thermal and optical responses of H atoms in solid H2

It was the goal of this reserch project to model both the storage of energy in solid hydrogen in the form of atoms and the conversion of this stored energy into other forms of useful energy. The basic ideas of rocket propulsion originate in classical physics and they remain unchanged. To escape a strong gravitational field, the 'burn time' must be minimized but in negligible force fields, the burn time is unimportant and only the relative masses of rocket to fuel determine a specific exhaust velocity. It is in this latter case that low mass fuels such as hydrogen become very important. The burning of hydrogen in oxygen is a 'benchmark' fuel today providing a specific impulse of 400 seconds or better. More exotic fuels will be needed for many of the interesting explorations of the future but they still must have large energy releases per unit mass. It is in this context that propulsion based on hydrogen atom recombination receives attention and these studies will serve as engineering guides.

Gaines, James R.↗

NASA NTRS1973

Equatorial thermospheric composition and its variations.

The neutral atmospheric composition experiment on the San Marco 3 satellite has measured the composition of the equatorial atmosphere from Apr. 29 to Nov. 29, 1971. Preliminary results on the diurnal variation of atmospheric composition from May 19 to June 30 at 225 km altitude are presented. The diurnal variation of helium is seen to reach its maximum near 0800 hours and its minimum in the late afternoon, in contrast to the behavior of molecular nitrogen and argon. The atomic oxygen densities show smaller variations than those of the other gases. The mass densities calculated from the composition data agree well with those determined from the in situ drag force measurements and from orbital decay measurements.

Newton, G. P.↗

NASA NTRSDate not supplied

Machine-Learned Committor Functions for Reactive Molecular Dynamics

Reactive molecular dynamics (MD) is a powerful tool for atomistic-scale modeling of a diverse range of chemical processes. However, scaling these simulations to large systems and long times scales remains a challenge because of the complexity of the potential energy function required. The authors previously developed a heuristic approach, called REACTER, that incorporates reactivity in MD simulations in a less general but much more computationally efficient manner. REACTER uses standard, fixed valence force fields as the underlying potentialenergy surface for describing all interatomic interactions but adds a procedure for enforcing user-defined reactions that occur when certain geometric constraints on relative atomic positions are satisfied. Further, these bonding changes can be accepted or rejected with a probability related tothe local thermal energy. This work seeks to generalize this approach by replacing the set of user defined geometric constraints and energetic criteria with a committor function that specifies the probability of a reaction occurring on the basis of the local atomic configuration. The committor function is a useful mathematical tool for modeling rare events but, unfortunately, is very difficult to compute for realistic systems in a general way. This work describes a method for approximating the committor function using a machine learning approach, specifically a deep neural network trained with data from reactive MD and DFT-based dynamics simulations. This network is coupled to the existing REACTER protocol, as implemented in the LAMMPS MD package, and used to make on-the-fly predictions of reaction probabilities without the more extensive user input previously required. The new method is demonstrated using the polymerization of polystyrene as a case study. Although very dependent on the quality and quantity of training data, machine-learned committor functions show promise as a method for incorporating reaction probability from higher level calculations into highly scalable MD simulations.

polymer simulations↗

NASA NTRS2012

Effects of Atomic Oxygen and Grease on Outgassing and Adhesion of Silicone Elastomers for Space Applications

An investigation of silicone elastomers for seals used in docking and habitat systems for future space exploration vehicles is being conducted at NASA. For certain missions, NASA is considering androgynous docking systems where two vehicles each having a seal would be required to: dock for a period of time, seal effectively, and then separate with minimum push-off forces for undocking. Silicone materials are generally chosen for their wide operating temperatures and low leakage rates. However silicone materials are often sticky and usually exhibit considerable adhesion when mated against metals and silicone surfaces. This paper investigates the adhesion unit pressure for a space rated silicone material (S0383-70) for either seal-on-seal (SoS) or seal-on-aluminum (SoAl) operation modes in the following conditions: as-received, after ground-based atomic-oxygen (AO) pre-treatment, after application of a thin coating of a space-qualified grease (Braycote 601EF), and after a combination of AO pre-treatment and grease coating. In order of descending adhesion reduction, the AO treatment reduced seal adhesion the most, followed by the AO plus grease pre-treatment, followed by the grease treatment. The effects of various treatments on silicone (S0383-70 and ELA-SA-401) outgassing properties were also investigated. The leading adhesion AO pretreatment reduction led to a slight decrease in outgassing for the S0383-70 material and virtually no change in ELA-SA-401 outgassing.

deGroh, Henry C., III↗

NASA NTRS2023

Effect of the Electrostatic Field due to the Surface Monolayer Metal Atoms on the Dissociation of Homonuclear Diatomic Gases in Gas-Metal Surface Reactions

The present paper examines the role of an electrostatic field generated by the outermost monolayer of metal ions prior to gas adsorption in aiding the dissociation of homonuclear diatomic gas molecules. The interaction of five homonuclear diatomic gases, Cl 2 , F 2 , H 2 , N 2 and O 2 , with several pure metals are examined using Coulomb’s law to calculate the attractive and repulsive forces between the electrons or ions in the gas molecule and the free surface metallic electrons or ions assuming a Bohr model. These calculations demonstrate that the total energy of the electrostatic fields from the metals can exceed the molecular binding energies of Cl 2 , F 2 , and O 2 at some distance from the metallic surface thereby suggesting that these gases interact primarily with the metallic surface in their atomic states after molecular bond dissociation prior to reaction. In contrast, H 2 and N 2 gases do not dissociate prior to reaching the metal surface due to the fact that the effective charge of the gas ions is less than the total electron charge at the outermost electronic shell. The present results correlate linearly with the electrochemical series standard reduction potential as well as with the Pauling electronegativity for several metals.

Gas-metal reactions↗

NASA NTRS1990

The vibrational frequencies of ozone

The singles and doubles coupled-cluster (CCSD) method is used, together with the recently proposed CCSD(T) and CCSDT-1 methods, to determine the equilibrium structure and harmonic frequencies of ozone at various levels, on the basis of large one-particle basis sets. It is demonstrated that f-type functions are required in order to obtain quantitative accuracy for the equilibrium structure and harmonic frequencies. The CCSD(T) level of theory, in conjunction with a (4s 3p 2d 1f) atomic natural orbital set, yields an equilibrium geometry and harmonic frequencies that are in excellent agreement with experimental results; an effort has accordingly been made to determine the cubic and quartic force constants, and evaluate the anharmonic corrections to the fundamental vibrational frequencies.

Lee, Timothy J.↗

NASA NTRS1996

The Development of Novel, High-Flux, Heat Transfer Cells for Thermal Control in Microgravity

In order to meet the future needs of thermal management and control in space applications such as the Space Lab, new heat-transfer technology capable of much larger heat fluxes must be developed. To this end, we describe complementary numerical and experimental investigations into the fundamental fluid mechanics and heat-transfer processes involved in a radically new, self contained, heat transfer cell for microgravity applications. In contrast to conventional heat pipes, the heat transfer in this cell is based on a forced droplet evaporation process using a fine spray. The spray is produced by a novel fluidic technology recently developed at Georgia Tech. This technology is based on a vibration induced droplet atomization process. In this technique, a liquid droplet is placed on a flexible membrane and is vibrated normal to itself. When the proper drop size is attained, the droplet resonates with the surface motion of the membrane and almost immediately bursts into a shower of very fine secondary droplets. The small droplets travel to the opposite end of the cell where they impact a heated surface and are evaporated. The vapor returns to the cold end of the cell and condenses to form the large droplets that are fragmented to form the spray. Preliminary estimates show that a heat transfer cell based on this technology would have a heat-flux capacity that is an order of magnitude higher than those of current heat pipes designs used in microgravity applications.

Smith, Marc K.↗

NASA NTRS2011

Effects of Atomic Oxygen and Grease on Outgassing and Adhesion of Silicone Elastomers for Space Applications

An investigation of silicone elastomers for seals used in docking and habitat systems for future space exploration vehicles is being conducted at NASA. For certain missions, NASA is considering androgynous docking systems where two vehicles each having a seal would be required to: dock for a period of time, seal effectively, and then separate with minimum push-off forces for undocking. Sili-cone materials are generally chosen for their wide operating temperatures and low leakage rates. However silicone materials are often sticky and usually exhibit considerable adhesion when mated against metals and silicone surfaces. This paper investigates the adhesion unit pressure for a space rated silicone material (S0383-70) for either seal-on-seal (SoS) or seal-on-aluminum (SoAl) operation modes in the following conditions: as-received, after ground-based atomic-oxygen (AO) pre-treatment, after application of a thin coating of a space-qualified grease (Bray-cote 601EF), and after a combination of AO pre-treatment and grease coating. In order of descending adhesion reduction, the AO treatment reduced seal adhesion the most, followed by the AO plus grease pre-treatment, followed by the grease treatment. The effects of various treatments on silicone (S0383-70 and ELA-SA-401) outgassing properties were also investigated. The leading adhesion AO pre-treatment reduction led to a slight decrease in outgassing for the S0383-70 material and virtually no change in ELA-SA-401 outgassing.

deGroh, Henry C., III↗

NASA NTRS2005

Simulated Space Environment Effects on the Blocking Force of Silicone Adhesive

The International Space Station (ISS) solar arrays utilize MD-944 diode tape to protect the underlying diodes in the solar array panel circuit and also provide thermal conditioning and mechanical support. The diode tape consists of silicone pressure sensitive adhesive (Dow Coming QC-7725) with a protective Kapton over-layer. On-orbit, the Kapton over-layer will erode under exposure to atomic oxygen (AO) and the underlying exposed silicone adhesive will ultimately convert, under additional AO exposure, to a glass like silicate. The current operational plan is to retract ISS solar array P6 and leave it stored under load for a long duration (6 months or more) during ISS assembly. With the Kapton over-layer eroded away, the exposed silicone adhesive must not cause the solar array to stick to itself or cause the solar array to fail during redeployment. Previous testing by Lockheed-Martin Space Systems (LMSS) characterized silicone blocking following exposure to low energy atomic oxygen (AO) in an asher facility, but this is believed to be conservative. An additional series of tests was performed by the Environmental Effects Group at MSFC under direction from the ISS Program Office Environments Team. This test series included high energy AO (5 eV), near ultraviolet (NUV) radiation and ionizing radiation, singly and in combination. Additional samples were exposed to thermal energy AO (<0.1 ev) for comparison to the LMSS tests. Diode tape samples were exposed to each environment constituent individually, put under preload for seven days and then the resulting blocking force was measured using a tensile machine. Additional samples were exposed to AO, NUV and electrons in series and then put under long term (three to ten months) preload to determine the effect of preload duration on the resulting blocking force of the silicone-to-silicone bond. Test results indicate that high energy AO, ultraviolet radiation and electron ionizing radiation exposure all reduce the blocking force for a silicone-to-silicone bond. AO exposure produces the most significant reduction in blocking force.

Boeder, Paul↗

NASA NTRS1979

Depletion of satellite atoms in a collisionless exosphere by radiation pressure

Perturbations of hydrogen atoms in Keplerian orbits are examined by analyzing the rates of change of the classical orbital elements. There are three main effects: high inclination orbits with eccentricities e at least 0.4 are forced toward the ecliptic plane within a few weeks, the perigees of direct orbits drift rapidly toward stable positions roughly westward of the planet, and satellite orbits in or near such a stable point rapidly lower their perigees and the satellite's life is ended by a collision in the atmosphere. Thus there are effects tending to diminish the number of highly eccentric orbits with distant apogees in six principal directions. The various lifetimes are compared for a sample of initial elements.

Chamberlain, J. W.↗

NASA NTRS1989

An opacity-sampled treatment of water vapor

Although the bands of H2O are strong in the spectra of cool stars and calculations have repeatedly demonstrated their significance as opacity sources, only approximate opacities are currently available, due both to the difficulty of accounting for the millions of lines involved and to the inadequacy of laboratory and theoretical data. To overcome these obstacles, a new treatment is presented, based upon a statistical representation of the water vapor spectrum derived from available laboratory data. This statistical spectrum of water vapor employs an exponential distribution of line strengths and random positions of lines whose overall properties are forced to reproduce the mean opacities observed in the laboratory. The resultant data set is then treated by the opacity-sampling method exactly as are all other lines, both molecular and atomic. Significant differences are found between the results of this improved treatment and the results obtained with previous treatments of water-vapor opacity.

Alexander, David R.↗

NASA NTRS2001

An Analytical Model for Non-Uniform Magnetic Field Effects on Two-Dimensional Laminar Jet Diffusion Flames

In 1846, Michael Faraday found that permanent magnets could cause candle flames to deform into equatorial disks. He believed that the change in flame shape was caused by the presence of charged particles within the flames interacting with the magnetic fields. Later researchers found that the interaction between the flame ions and the magnetic fields were much too small to cause the flame deflection. Through a force analysis, von Engel and Cozens showed that the change in the flame shape could be attributed to the diamagnetic flame gases in the paramagnetic atmosphere. Paramagnetism occurs in materials composed of atoms with permanent magnetic dipole moments. In the presence of magnetic field gradients, the atoms align with the magnetic field and are drawn into the direction of increasing magnetic field. Diamagnetism occurs when atoms have no net magnetic dipole moment. In the presence of magnetic gradient fields, diamagnetic substances are repelled towards areas of decreasing magnetism. Oxygen is an example of a paramagnetic substance. Nitrogen, carbon monoxide and dioxide, and most hydrocarbon fuels are examples of diamagnetic substances. In order to evaluate the usefulness of these magnets in altering flame behavior, a study has been undertaken to develop an analytical model to describe the change in the flame length of a laminar diffusion jet in the presence of a nonuniform magnetic field.

Calvert, M. E.↗

NASA NTRS2015

Innovative Electrostatic Adhesion Technologies

Developing specialized Electro-Static grippers (commercially used in Semiconductor Manufacturing and in package handling) will allow gentle and secure Capture, Soft Docking, and Handling of a wide variety of materials and shapes (such as upper-stages, satellites, arrays, and possibly asteroids) without requiring physical features or cavities for a pincher or probe or using harpoons or nets. Combined with new rigid boom mechanisms or small agile chaser vehicles, flexible, high speed Electro-Static Grippers can enable compliant capture of spinning objects starting from a safe stand-off distance. Electroadhesion (EA) can enable lightweight, ultra-low-power, compliant attachment in space by using an electrostatic force to adhere similar and dissimilar surfaces. A typical EA enabled device is composed of compliant space-rated materials, such as copper-clad polyimide encapsulated by polymers. Attachment is induced by strong electrostatic forces between any substrate material, such as an exterior satellite panel and a compliant EA gripper pad surface. When alternate positive and negative charges are induced in adjacent planar electrodes in an EA surface, the electric fields set up opposite charges on the substrate and cause an electrostatic adhesion between the electrodes and the induced charges on the substrate. Since the electrodes and the polymer are compliant and can conform to uneven or rough surfaces, the electrodes can remain intimately close to the entire surface, enabling high clamping pressures. Clamping pressures of more than 3 N/cm2 in shear can be achieved on a variety of substrates with ultra-low holding power consumption (measured values are less than 20 microW/Newton weight held). A single EA surface geometry can be used to clamp both dielectric and conductive substrates, with slightly different physical mechanisms. Furthermore EA clamping requires no normal force be placed on the substrate, as conventional docking requires. Internally funded research and development has demonstrated that EA can function effectively in space, even in the presence of strong ultraviolet radiation, atomic oxygen, and free electrons. We created a test setup in an existing vacuum chamber to simulate low-Earth-orbit conditions. An EA mechanism was fabricated and installed in the chamber, instrumented, operated in a vacuum, and subjected to ultraviolet photons and free electrons generated by an in-chamber multipactor electron emitter. Extensions to EA that can add value include proximity and contact sensing and transverse motion or rotation, both of which could enhance docking or assembly applications. Possible next steps include development of targeted applications for ground investigation or on-orbit subsystem performance demonstrations using low cost access to space such as CubeSats.

Bryan, Tom↗