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NASA NTRSDate not supplied

Fracture Prediction of Epoxy Resin using Morse Bond Potential Embedded in GAFF using Molecular Dynamics Simulations

A generic method is developed to investigate the fracture behavior of an epoxy resin using atomistic molecular (MD) dynamics simulations. The epoxy system consisted of the stoichiometric mixture of tetra-/tri-functional epoxies and di-functional hardener molecules and was cured with a step-growth crosslinking algorithm. A hybrid force field (hFF) in which Morse bond function were added in second generation-general Amber Force Field (GAFF2) was used to capture bond breaking of the crosslinked epoxy system under uniaxial deformation. The Morse bond parameters for covalent bonds in the crosslinked backbone were fit to dissociation curves computed by CASPT2/6-311+G**. After the systems in various crosslink densities were obtained and equilibrated, the full length of stress-strain (𝜎-𝜀) curve was produced including initial elastic regime, yielding, plastic flow, strain hardening, and progressive failure. We found that the hFF was effective in studying the dissociation of crosslinked polymers and understanding the failure mechanism. In the results, the hFF delivered the same elastic property obtained from the unmodified force field GAFF. The stress-strain curve, however, began to be distinct in the plastic regime due to broken covalent bonds capable of altering the tensile behavior. Once the stress reached maximum, it progressively decreased until the ultimate failure (𝜎=0). Since hFF employed the existing GAFF functions with including a minimal change of its bond potential, this approach is easier to perform and computationally more efficient for unveiling the fracture behavior of polymer materials at the molecular level than other approaches with reactive force fields. We expect this approach will be utilized to accelerate the material-by-design process for thermosets by incorporate data from molecular models.

Changwoon Jang↗

NASA NTRS1998

Energetics and Dynamics of GaAs Epitaxial Growth via Quantum Wave Packet Studies

The dynamics of As(sub 2) molecule incorporation into the flat Ga-terminated GaAs(100) surface is studied computationally. The time-dependent Schrodinger equation is solved on a two-dimensional potential energy surface obtained using density functional theory calculations. The probabilities of trapping and subsequent dissociation of the molecular As(sub 2) bond are calculated as a function of beam translational energy and vibrational quantum number of As(sub 2).

Dzegilenko, Fedor N.↗

NASA NTRS1979

Furnace brazing under partial vacuum

Brazing furnace utilizing partial-vacuum technique reduces tooling requirements and produces better bond. Benefit in that partial vacuum helps to dissociate metal oxides that inhibit metal flow and eliminates heavy tooling required to hold parts together during brazing.

Mckown, R. D.↗

NASA NTRS1986

Theoretical study of the X 2Pi and A 2Sigma(+) states of CuO and CuS

Theoretical spectroscopic constants and dipole moments are determined for the X 2Pi and A 2Sigma(+) states of CuO and CuS, using extended Gaussian basis sets and incorporating correlation using both configuration interaction (CI) and coupled pair (CPF) methods. Relativistic corrections (Darwin plus mass velocity), included using first-order perturbation theory, are found to be relatively small. At the CPF level, significant configuration mixing with the 3d(9)4s(1) occupation occurs for both states, resulting in some bond shortening and a significant increase in the dissociation energy. The best spectroscopic parameters are in excellent agreement with experiment for both CuO and CuS. In analogy with CuO, CuS is predicted to have a yet unobserved 2Sigma(+) state near 10,000 per cm.

Langhoff, S. R.↗

NASA NTRS1990

Catalytic carbide formation at aluminium-carbon interfaces

X-ray photoelectron spectroscopy investigations of the reaction of several monolayer-thick films of aluminum with glassy carbon substrates are presented. The influence of molecular oxygen and water vapor on the rate of reaction is examined. It is concluded that water vapor catalyzed the formation of aluminum carbide from aluminum and carbon by forming active sites which weakened carbon-carbon bonds at the glassy carbon surface, thus assisting their cleavage. The rate of carbide formation for undosed and molecular oxygen-dosed examples was less as neither metallic aluminum nor oxygen-formed alumina could bond to the carbon atom with sufficient strength to dissociate it quickly.

Maruyama, B.↗

NASA NTRS1986

Theoretical dissociation energies for the alkali and alkaline-earth monofluorides and monochlorides

Spectroscopic parameters are accurately determined for the alkali and alkaline-earth monofluorides and monochlorides by means of ab initio self-consistent field and correlated wave function calculations. Numerical Hartree-Fock calculations are performed on selected systems to ensure that the extended Slater basis sets employed are near the Hartree-Fock limit. Since the bonding is predominantly electrostatic in origin, a strong correlation exists between the dissociation energy (to ions) and the spectroscopic parameter r(e). By dissociating to the ionic limits, most of the differential correlation effects can be embedded in the accurate experimental electron affinities and ionization potentials.

Langhoff, S. R.↗

NASA NTRS2016

Collisional Dissociation of CO: ab initio Potential Energy Surfaces and Quasiclassical Trajectory Rate Coefficients

We have generated accurate global potential energy surfaces for CO+Ar and CO+O that correlate with atom-diatom pairs in their ground electronic states based on extensive ab initio electronic structure calculations and used these potentials in quasi-classical trajectory nuclear dynamics calculations to predict the thermal dissociation rate coefficients over 5000- 35000 K. Our results are not compatible with the 20-45 year old experimental results. For CO + Ar we obtain fairly good agreement with the experimental rate coefficients of Appleton et al. (1970) and Mick and Roth (1993), but our computed rate coefficients exhibit a stronger temperature dependence. For CO + O our dissociation rate coefficient is in close agreement with the value from the Park model, which is an empirical adjustment of older experimental results. However, we find the rate coefficient for CO + O is only 1.5 to 3.3 times larger than CO + Ar over the temperature range of the shock tube experiments (8000-15,000 K). The previously accepted value for this rate coefficient ratio is 15, independent of temperature. We also computed the rate coefficient for the CO + O ex- change reaction which forms C + O2. We find this reaction is much faster than previously believed and is the dominant process in the removal of CO at temperatures up to 16,000 K. As a result, the dissociation of CO is accomplished in two steps (react to form C+O2 and then O2 dissociates) that are endothermic by 6.1 and 5.1 eV, instead of one step that requires 11.2 eV to break the CO bond.

exchange rate coefficient↗

NASA NTRS2017

Tutorial on Atomic Oxygen Effects and Contamination

Atomic oxygen is the most predominant specie in low Earth orbit (LEO) and is contained in the upper atmosphere of many other planetary bodies. Formed by photo-dissociation of molecular oxygen, it is highly reactive and energetic enough to break chemical bonds on the surface of many materials and react with them to form either stable or volatile oxides. The extent of the damage for spacecraft depends a lot on how much atomic oxygen arrives at the surface, the energy of the atoms, and the reactivity of the material that is exposed to it. Oxide formation can result in shrinkage, cracking, or erosion which can also result in changes in optical, thermal, or mechanical properties of the materials exposed. The extent of the reaction can be affected by mechanical loading, temperature, and other environmental components such as ultraviolet radiation or charged particles. Atomic oxygen generally causes a surface reaction, but it can scatter under coatings and into crevices causing oxidation much farther into a spacecraft surface or structure than would be expected. Contamination can also affect system performance. Contamination is generally caused by arrival of volatile species that condense on spacecraft surfaces. The volatiles are typically a result of outgassing of materials that are on the spacecraft. Once the volatiles are condensed on a surface, they can then be fixed on the surface by ultraviolet radiation andor atomic oxygen reaction to form stable surface contaminants that can change optical and thermal properties of materials in power systems, thermal systems, and sensors. This tutorial discusses atomic oxygen erosion and contaminate formation, and the effect they have on typical spacecraft materials. Scattering of atomic oxygen, some effects of combined environments and examples of effects of atomic oxygen and contamination on spacecraft systems and components will also be presented.

Earth orbital environments↗

NASA NTRS2018

Atomic Oxygen Environments, Effects, and Mitigation

Oxygen atoms↗

NASA NTRSDate not supplied

Inefficient Growth of Refractory Grains: Implications for Grains in the Solar Nebula

Introduction: We report the results of a sounding rocket experiment in which SiO nucleation and growth in an argon atmosphere was observed in microgravity starting from a vapor generated by evaporation of waterglass deposited on a heated Ta wire. The temperature and pressure at the point of nucleation was determined using a double wavelength Mach–Zehnder-type interferometer. The particle composition and grain size distribution were measured after payload recovery using a Transmission Electron Microscope (TEM; JEM-2100F. JEOL Ltd., Tokyo). The results were analyzed using Modified Classical Nucleation Theory (MCNT)[1]. We report a measurement of the SiO-silicate grain sticking coefficient of 0.016, indicating very inefficient grain growth from the vapor. In other words, for every 100 SiO molecules that collide with a growing grain only one to two are captured. In the only two previous studies of the growth of solid particles from the gas phase the calculated sticking coefficients were much lower. For zinc atoms colliding with zinc crystals only three out of 100,000 collisions resulted in grain growth [2]. Iron atoms colliding with growing iron particles similarly showed an efficiency of ~0.00002 [3]. For zinc, we can explain inefficient growth due to the difficulty of the colliding atom coming upon a vacancy in the growing crystal lattice before it evaporates from the grain surface. The much higher sticking coefficient of SiO molecules on silica grains is reasonable because the silica grains are highly amorphous or glassy and therefore provide a much higher defect density where SiO molecules can be captured into the grains. In the case of similar Fe experiment, the critical cluster was the dimer. In this case the forming dimer returns to the vapor phase by dissociation due to the excess energy from the formation of the Fe-Fe bond.

Joseph A Nuth↗

NASA NTRSDate not supplied

Hot Hydrogen Testing of Uranium Nitride Cermet for Nuclear Thermal Propulsion

This study investigated the thermochemical stability and performance characteristics of uranium mononitride tungsten molybdenum cermet (UN-Mo30W) as a potential fuel material for Nuclear Thermal Propulsion (NTP) engines. Twelve monolithic cylinders were subjected to conditions simulating an active NTP engine. The tests demonstrated thermal variability within the test article and highlighted the dissociation of UN into U and N2 at elevated temperatures, affecting the microstructure and causing bonding between cermet wafers and cooling tubes. Findings indicate that while UN-Mo30W cermet exhibits some desirable properties for NTP applications, its suitability is limited by high-temperature thermochemical instability.

nuclear fuels↗

NASA NTRS1973

Strength of Chemical Bonds

Students are not generally made aware of the extraordinary magnitude of the strengths of chemical bonds in terms of the forces required to pull them apart. Molecular bonds are usually considered in terms of the energies required to break them, and we are not astonished at the values encountered. For example, the Cl2 bond energy, 57.00 kcal/mole, amounts to only 9.46 x 10(sup -20) cal/molecule, a very small amount of energy, indeed, and impossible to measure directly. However, the forces involved in realizing the energy when breaking the bond operate over a very small distance, only 2.94 A, and, thus, f(sub ave) approx. equals De/(r - r(sub e)) must be very large. The forces involved in dissociating the molecule are discussed in the following. In consideration of average forces, the molecule shall be assumed arbitrarily to be dissociated when the atoms are far enough separated so that the potential, relative to that of the infinitely separated atoms, is reduced by 99.5% from the potential of the molecule at the equilibrium bond length (r(sub e)) for Cl2 of 1.988 A this occurs at 4.928 A.

Christian, Jerry D.↗

NASA NTRS2007

Large Solar-Rejection Filter

NASA utilized Image Intensified Video Cameras for ATV data acquisition from a jet flying at 12.8 km. Afterwards the video was digitized and then analyzed with a modified commercial software package, Image Systems Trackeye. Astrometric results were limited by saturation, plate scale, and imposed linear plate solution based on field reference stars. Time-dependent fragment angular trajectories, velocities, accelerations, and luminosities were derived in each video segment. It was evident that individual fragments behave differently. Photometric accuracy was insufficient to confidently assess correlations between luminosity and fragment spatial behavior (velocity, deceleration). Use of high resolution digital video cameras in future should remedy this shortcoming. A scenically accurate description of matter interpreted as a substance made up of corpuscular constituents was established during the course of the 19th century. In this description, atoms--the building blocks of the matter--form molecules. The properties of the molecules were described by chemistry or thermodynamics depending on what characteristics of the matter were investigated. In both theories, the molecules can dissociate to atoms when the kinetic energies of the atoms exceed the strength of the chemical bonds. The number of atoms is always preserved in a closed system. This is not true, however, when the matter takes up much higher energies at relativistic scales. New particles can be produced at the expense of the kinetic energy. The number of particles is no longer preserved. There are other conserved quantities, however, these quantities, the charge, baryon number, lepton number, are associated with particles that are considered elementary today. The properties and behavior of these elementary particles is the subject of Particle Physics or High Energy Physics. Practice Page: A crewmember touching a positively charged surface was thought to be galvanically isolated from the vehicle ground analogous to a bird on a high voltage power wire. Recent analysis confirms that positive floating potentials, ionospheric currents to the EVA suit, can be hazardous. The analysis is wrong in that the ionospheric plasma itself can close the circuit. Parametric analysis of very low voltage exposures (2 to 15 volts) could cause pain and/or involuntary muscle tetani or spinal cord shock. NASA worked with the Naval Health Research Center Detachment Directed Energy Bioeffects Laboratory to examine the affects electrical hazards could have on extravehicular activity using two models. The results of the two computational models were combined to predict areas of the body in which neurons of different diameters would be excited. They predicted that physiologically active current could be conducted across the crew member causing catastrophic hazards. Future work to analyze additional current paths was proposed. The FUSE spectrum of BB Dor, observed in a high state, is modeled with an accretion disk with a very low inclination (possibly lower than 10 degrees). Assuming an average WD mass of 0.8 solar mass leads to a distance of the order of approximately 650pc, consistent with the extremely low galactic reddening in its direction, and a mass accretion rate of 10 (exp -9) solar mass a year. The spectrum presents some broad and deep silicon and sulfur absorption lines, indicating that these elements are over-abundant: silicon is 3 times solar, and sulfur is 20 times solar. The FUSE spectrum of BB Dor, observed in a high state, is modeled with an accretion disk with a very low inclination (possibly lower than 10 degrees). Assuming an average WD mass of 0.8 solar mass leads to a distance of the order of approximately 650pc, consistent with the extremely low galactic reddening in its direction, and a mass accretion rate of 10 (exp -9) solar mass a year. The spectrum presents some broad and deep silicon and sulfur absorption lines, indicating that these elements are over-abundant: silicon is times solar, and sulfur is 20 times solar. From its previously observed optical emission lines, P831-57 (WD 0334 6400 or Ret 1 in A Catalog and Atlas of Cataclysmic Variables: Living Edition) has been suspected to contain an accretion disk associated with a companion star in orbit around a subdwarf star with a temperature T is greater than 21,000K. P831-57 has therefore been classified as a nova-like. However, our present observations show it to be a DA + dMe binary. The analysis of its Far Ultraviolet Spectroscopic Explorer (FUSE) spectrum (continuum and lines) reveal an average mass white dwarf (Log(g) approximately equals 7.8 plus or minus 0.1)with a temperature T approximately equals 37,000 plus or minus 500K, an extremely low projected rotational velocity, and a distance of about 115 plus or minus 5pc. The photosphere contains C, N, Si, and S (at about 1% of solar abundances). The dMe star is seen as a flux excess in near-infrared photometry and appears to show occasional flaring of about one magnitude as seen in the Harvard plates. There is no evidence of periodic variability in the spectroscopic or photometric data. We find no evidence of a an accretion disk, instead we find evidence of wind accretion as the stellar carbon abundance (N(C)/N(H) = 2.5 x 10 (exp -6) is about ten times larger than predicted by radiative levitation for such a gravity and temperature. The power needs and solutions for the space exploration and lunar mobility program are discussed. Long term missions in space and on the lunar surface require high energy batteries. Rechargeable batteries for mobility systems and portable utility pallet are needed for successful exploration missions. Nanomaterial usage increases the energy density of the cells apart from increasing the power density. The symptoms and threats from acute mountain sickness (AMS) are discussed. The underlying assumptions concerning spacecraft atmosphere mean there is a potential risk to astronauts. The baseline worst case scenario is about 25% based on direct ascent to 8.0 psia with 32% O2. The practical mitigation approach is a staged depressurization scheme. Due to the uncertainty about potential AMS risk the flight surgeon should prepare, focused research should proceed, and current analytical efforts should continue. This slide presentation reviews the threat astronauts face from acute mountain sickness (AMS). The incidence of AMS is highly variable and the risk to astronauts is unclear. However, the potential risk is higher than current EAAs suggest and precautions should be implemented. Due to the uncertain nature of the risk flight surgeons should prepare, and focused research should proceed. Quasiparticle tunneling can be understood at low temperatures using a non-equilibrium kinetic theory. Low-temperature tunneling can be suppressed using existing techniques: island-lead gap engineering, lead cooling with SIN junctions, and quasiparticle traps. The slide presentation reviews the science goals and mission planning for the proposed Jupiter System Observer (JSO). The spacecraft would accommodate 9 instruments making the instrument payload more capable than any previously flown to Jupiter. The would-be mission includes study programs for Jupiter's satellites, interior, magnetosphere and atmosphere. The power needs and solutions for the space exploration and lunar mobility program are discussed. Long term missions in space and on the lunar surface require high energy batteries. Rechargeable batteries for mobility systems and portable utility pallet are needed for successful exploration missions. Nanomaterial usage increases the energy density of the cells apart from increasing the power density. This slide presentation reviews the power requirements for the space exploration and the lunar surface mobility programs. It includes information about the specifications for high energy batteries and the power requirements for lunar rovers,

Roberts, William↗

NASA NTRS1990

Theoretical studies of the first- and second-row transition-metal mono- and dicarbonyl positive ions

Ab initio calculations have been carried out on the first- and second-row transition-metal mono- and dicarbonyl positive ions. The bonding in these systems is discussed in detail. Trends in the series of mono- and dicarbonyl ions and between the first- and second-row transition metals are explained in terms of a dominantly electrostatic bonding interaction and differences in metal ion state separations, ionization potentials, and s and d orbital sizes. Dissociation energies are presented and a detailed comparison is made with experimental data. Where reliable experimental data exists, agreement with the theoretical results is generally good.

Barnes, Leslie A.↗

NASA NTRS1983

An ab initio study of core-valence correlation

Especially in the cases of the first two columns of the periodic table, the inclusion of core-valence correlation in ab initio CI calculations yields a contraction of the atomic valence shell and improves both calculated atomic ionization potentials and atomic energy separations. For the alkali dimers Na2, K2, and Rb2, the presently calculated bond lengths are in excellent agreement with experiments when core-valence is included. In addition, the valence dissociation energies are accurate.

Partridge, H.↗

NASA NTRS2003

Theoretical Studies of Chemical Reactions following Electronic Excitation

The use of multi-configurational wave functions is demonstrated for several processes: tautomerization reactions in the ground and excited states of the DNA base adenine, dissociation of glycine molecule after electronic excitation, and decomposition/deformation of novel rare gas molecules HRgF. These processes involve bond brealung/formation and require multi-configurational approaches that include dynamic correlation.

Chaban, Galina M.↗

NASA NTRS2005

Rare Gases Inserted into Biological Building Blocks: A Theoretical Study of Glycine - Rg Compounds (Rg-Xe, Kr, Ar)

Compounds formed by insertion of rare-gas atoms (Xe, Kr, and Ar) into glycine molecule are investigated using accurate ab initio computational methods. Identification of such insertion compounds may open new frontiers in the field of rare-gas chemistry, such as possible existence of biological molecules that include chemically bound rare gas atoms. The most stable glycine-Rg configuration is found to correspond to insertion of Rg atoms into the 0-H bond of glycine. These NH2CH2COORgH compounds are metastable , but separated by sizable potential barriers from the Rg + glycine dissociation products. Preliminary calculations show that NH2CH2COOXeH compound is energetically stable with respect to another (3-body) dissociation channel (NH2CH2COO + Rg + H), while the corresponding Ar species is not stable in this respect. The compound with the inserted Kr is a borderline case, with the 3-body dissociation products being close in energy to the NH2CH2COOKrH minimum.

Chaban, Galina M.↗

NASA NTRS1988

Theoretical spectrum of AlN

Theoretical spectroscopic constants and radiative lifetimes are presented for the low-lying electronic states of AlN and AlN(+). The ground state of AlN is predicted to be X 3Pi, in agreement with earlier theoretical calculations, but the A 3Pi- state is extremely low-lying. The near degeneracy of these states is analogous to the situation for Al2 and implies that sigma and pi bonds are of nearly equal strength. The 3Pi - 3Pi AlN band system observed in emission is assigned as the C 3Pi - X 3Pi transition. The C 3Pi radiative lifetime is estimated as 151, 163, and 175 ns for v-prime = 0, 1, 2 respectively. These lifetimes may be significantly shortened by dissociation by the (1) 5Pi stated. The calculated D(e) of 2.35 eV for the ground state is about half that of the isovalent BN molecule. Thus the bonding in AlN is significantly weaker than for BN owing to the smaller overlaps of the valence orbitals.

Langhoff, Stephen R.↗