Internal Excitation in Molecular Collisions
Theory and analysis of relative motion and internal excitation in molecular collisions
INTERNAL ENERGY↗
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Excitation of the Werner bands of H2 by electron impact.
Absolute cross sections for the excitation of the Werner band system of molecular hydrogen have been measured from energy threshold to 300 eV for electron impact on molecular hydrogen. The bands were observed in emission in the wavelength region of 1100 to 1250 A. From a comparison of the measured cross sections with previously calculated transition probabilities, it is concluded that the Werner bands are suitable as the basis for relative spectral response calibration only when the bands are observed under sufficiently high resolution. The effect of the perturbation interaction between the B and C states of the hydrogen molecule was observed in the rotational intensity distribution of the Werner (3,7) and (3,6) bands.
Stone, E. J.↗
Spin-spin interaction for very large atomic separations.
Spin-spin interaction energy for large separations of two ground state hydrogen atoms
DIPOLE MOMENT↗
Chemical Evolution and the Origin of Life: Bibliography 1975
This bibliography is the sixth annual supplement to the comprehensive bibliography on the same subject which was published in Space Life Sci.We would like to draw attention to a recently published cumulative bibliography on this same subject: Biochemical Origin of Life: Chemistry and Life. Soil and Water and Its Relationship to Origin of Life. MR - Studies of Prebiotic Polypeptides. Energy, Matter, and Life. Prospects for the Future Orientation of Scientific Research. Photochemical Formation of Self Sustaining Coacervates. Photochemical Formation of Self-Sustaining Coacervates. Comparative Study of Abiogenesis of Cysteine and Other Amino Acids Catalyzed by Various Metal Ions. Protein Structure and the Molecular Evolution of Biological Energy Conversion. Origin of Life. Clues from Relations Between Chemical Compositions of Living Organisms and Natural Environments. Shock Synthesis of Amino Acids II.', Origins of Life 6(1-2). Dynamics of the Chemical Evolution of Earth's Primitive Atmosphere. The Mechanisms of Amino Acids Synthesis by High Temperature Shock-Waves. Theory of Chemical Evolution. Physical Foundations of Probability of Biogenesis.
West, Martha W.↗
Quantitation of Radiation Induced Deletion and Recombination Events Associated with Repeated DNA Sequences
Manned exploration of space exposes the explorers to a complex and novel radiation environment. The galactic cosmic ray and trapped belt radiation (predominantly proton) components of this environment are relatively constant, and the variations with the solar cycle are well understood and predictable. The level of radiation encountered in low earth orbits is determined by several factors, including altitude, inclination of orbit with respect to the equator, and spacecraft shielding. At higher altitudes, and on a Mars mission, the level of radiation exposure will increase significantly. A significant fraction of the dose may be delivered by solar particle events which vary dramatically in dose rate and incident particle spectrum. High-LET radiation is of particular concern. High-LET radiation, a component of galactic cosmic rays (GCR), is comprised of a variety of charged particles of various energies (10 MeV/n to 10 GeV/n), including about 87% photons, 12% helium ions, and heavy ions (including iron). These high energy particles can cause significant damage to target cells. The different particle types and energies result in different patterns of energy deposition at the molecular and cellular level in a primary target cell. They can also cause significant damage to other, nearby cells as a result of secondary particles. Protons, for instance produce secondaries that include photons, neutrons, pions, heavy particles, as well as gamma rays. Heavy ions deposit energy in a "track" in which the magnitude of the damage varies as the particle loses energy. Heavy ions produce secondary delta rays, or electrons. The distribution of damage through tissue is described by a Bragg curve which will be characteristic for different energies. Needless to say there are differences in the RBE of protons and a particles. High-LET heavy ions are particularly damaging to cells as they do continual damage throughout their track. Differences in these energy deposition patterns can significantly influence the nature of DNA damage and the ability of cellular systems to repair such damage. It has been suspected that these differences also affect the spatial distribution of damage within the DNA of the interphase cell nucleus and produce corresponding differences in endpoints related to health effects. The interaction of a single high-LET particle with chromatin has been suggested to cause multiple double strand breaks within a relatively short distance. In part this is due to the organization of DNA into chromatin fibers in which distant regions of the DNA helix can be physically juxtaposed by the various levels of coiling of the DNA. This prediction was confirmed by the detection of the generation of double strand DNA fragments of 100-2000 bp following exposure to high-LET ions (including iron).
Sinden, Richard R.↗
Free radical propulsion concept
A free radical propulsion concept utilizing the recombination energy of dissociated low molecular weight gases to produce thrust was examined. The concept offered promise of a propulsion system operating at a theoretical impulse, with hydrogen, as high as 2200 seconds at high thrust to power ratio, thus filling the gas existing between chemical and electrostatic propulsion capabilities. Microwave energy used to dissociate a continuously flowing gas was transferred to the propellant via three body recombination for conversion to propellant kinetic energy. Power absorption by the microwave plasma discharge was in excess of 90 percent over a broad range of pressures. Gas temperatures inferred from gas dynamic equations showed much higher temperatures from microwave heating than from electrothermal heating. Spectroscopic analysis appeared to corroborate the inferred temperatures of one of the gases tested.
Hawkins, C. E.↗
LDEF post-retrieval evaluation of exobiology interests
Cursory examination of the Long Duration Exposure Facility (LDEF) shows the existence of thousands of impact craters of which less than 1/3 exceed 0.3 mm in diameter; the largest crater is 5.5 mm. Few craters show oblique impact morphology and, surprisingly, only a low number of craters have recognizable impact debris. Study of this debris could be of interest to exobiology in terms of C content and carbonaceous materials. All craters greater that 0.3 mm have been imaged and recorded into a data base by the preliminary examination team. Various portions of the LDEF surfaces are contaminated by outgassed materials from experimenters trays, in addition to the LDEF autocontamination and impact with orbital debris not of extraterrestrial origin. Because interplanetary dust particles (IDP's) nominally impacted the LDEF at velocities greater than 3 km/s, the potential for intact survival of carbonaceous compounds is mostly unknown for hypervelocity impacts. Calculations show that for solid phthalic acid (a test impactor), molecular dissociation would not necessarily occur below 3 km/s, if all of the impact energy was directed at breaking molecular bonds, which is not the case. Hypervelocity impact experiments (LDEF analogs) were performed using the Ames Vertical Gun Facility. Grains of phthalic acid and the Murchison meteorite (grain diameter = 0.2 for both) were fired into an Al plate at 2.1 and 4.1 km/s respectively. The results of the study are presented, and it is concluded that meaningful biogenic elemental and compound information can be obtained from IDP impacts on the LDEF.
Bunch, T. E.↗
Electron impact study of potassium hydroxide
An attempt is made to measure the sum of the elastic, rotational and vibrational scattering of electrons by KOH at low impact energies (5 to 20 eV) at angles from 10 to 120 deg. Energy loss spectra taken in the 0 to 18 eV range using an electron impact spectrometer are used to identify the species contributing to electric scattering. At temperatures between 300 and 500 C, only inelastic spectral features belonging to water are detected, while at temperatures from 500 to 800 C strong atomic K lines, indicative of molecular dissociation, and H2 energy loss features become prominent. No features attributable to KOH, the KOH dimer, O2 or potassium oxides were observed, due to the effects of the dissociation products, and it is concluded that another technique will have to be developed in order to measure electron scattering by KOH.
Vuskovic, L.↗
Concentrations and behavior of oxygen and oxide ion in melts of composition CaO.MgO.xSiO2
The behavior of oxygen and oxide ion in silicate melts was investigated through their electrochemical reactions at a platinum electrode. Values are given for the diffusion coefficient for molecular oxygen in diopside melt and the activation energy of diffusion. It is shown that molecular oxygen dissociates prior to undergoing reduction and that oxide ion reacts quickly with silicate polymers when it is produced. The concentration of oxide ion is kept low by a buffering effect of the silicate, the exact level being dependent on the silicate composition. Data on the kinetics of reaction of the dissociation of molecular oxygen and on the buffering reactions are provided. It is demonstrated that the data on oxygen in these silicate melts are consistent with those for solid buffers.
Semkow, K. W.↗
Quadrupole-quadrupole and dipole-octupole dispersion forces between axially symmetric molecules.
Formulas are derived that express the contributions of the electric quadrupole-quadrupole and dipole-octupole forces, respectively, to the dispersion energy of two unexcited molecules possessing axial symmetry. The formulas are valid in situations where the optical dispersion curve of each molecule is adequately characterized by a pair of resonance frequencies.
Resonant frequency↗
Precipitating electron interaction with the atmosphere. II - The dayside cusp region
Interaction of precipitating low-energy magnetosheath electrons with the atmosphere in the dayside cusp region has been studied. Both pitch angle and energy distributions of the fluxes as well as excitation functions for selected N2 and O UV emissions were obtained by numerically solving the multiangle equations of electron transport. There is some possibility that atmospheric emissions may be used for remote measurements of incident soft energy flux, because the ratios of molecular to atomic emission line intensities in the low-energy region are quite different from those in the high-energy region.
Prasad, S. S.↗
Heats of Formation and Bond Energies in Group III Compounds
We present heats of formation and bond energies for Group-III compounds obtained from calculations of molecular ground-state I electronic energies. Data for compounds of the form MXn are presented, where M = B, Al, Ga, and In, X = He H, Cl, and CH3, and n = 1-3. Energies for the B, Al, and Ga compounds are obtained from G2 predictions, while those for the In compounds are obtained from CCSD(T)/CBS calculations; these are the most accurate calculations for indium-containing compounds published to date. In most cases, the calculated thermochemistry is in good agreement with published values derived from experiments for those species that have well-established heats of formation. Bond energies obtained from the heats of formation follow the expected trend (Cl much greater than CH3 approx. H). However, the CH3M-(CH3)2 bond energies obtained for trimethylgallium and trimethylindium are considerably stronger (greater than 15 kcal/mol) than currently accepted values.
Bauschlicher, Charles W., Jr.↗
The first living systems: a bioenergetic perspective
The first systems of molecules having the properties of the living state presumably self-assembled from a mixture of organic compounds available on the prebiotic Earth. To carry out the polymer synthesis characteristic of all forms of life, such systems would require one or more sources of energy to activate monomers to be incorporated into polymers. Possible sources of energy for this process include heat, light energy, chemical energy, and ionic potentials across membranes. These energy sources are explored here, with a particular focus on mechanisms by which self-assembled molecular aggregates could capture the energy and use it to form chemical bonds in polymers. Based on available evidence, a reasonable conjecture is that membranous vesicles were present on the prebiotic Earth and that systems of replicating and catalytic macromolecules could become encapsulated in the vesicles. In the laboratory, this can be modeled by encapsulated polymerases prepared as liposomes. By an appropriate choice of lipids, the permeability properties of the liposomes can be adjusted so that ionic substrates permeate at a sufficient rate to provide a source of monomers for the enzymes, with the result that nucleic acids accumulate in the vesicles. Despite this progress, there is still no clear mechanism by which the free energy of light, ion gradients, or redox potential can be coupled to polymer bond formation in a protocellular structure.
Review↗
Direct Measurements of Eddy Transport and Thermal Dispersion in a High Porosity Matrix
Thermal losses from the hot end to the cold end of a Stirling cycle regenerator due to thermal dispersion through the regenerator matrix may significantly degrade the performance of the machine. Because of poor access to the void spaces within the porous medium, no direct measurements of thermal dispersion have been made and dispersion models have been derived indirectly. This is done by measuring the overall thermal performance of the regenerator and subtracting off the energy transfer caused by molecular conduction and advected enthalpy flows computed from volume-averaged fluid velocity and temperature. In the current program, a large-scale porous matrix consisting of stacked wire screens with a porosity of 90% is installed in a flow rig which is operated in a Reynolds number range that represents Stirling engine regenerator flow. Experiments are conducted to measure turbulent transport of momentum at the exit phase using hot-wires. The relationship of such turbulent transport terms to the thermal dispersion term in the volumetric-averaged energy equation for the regenerator matrix is developed and the measurements are used to determine cross-stream thermal dispersion. A dispersion model based upon the measurements is proposed and compared with models documented in the literature.
Niu, Yi↗
Free radical propulsion concept
The concept of a free radical propulsion system, utilizing the recombination energy of dissociated low molecular weight gases to produce thrust, is analyzed. The system, operating at a theoretical impulse with hydrogen, as high as 2200 seconds at high thrust to power ratio, is hypothesized to bridge the gap between chemical and electrostatic propulsion capabilities. A comparative methodology is outlined by which characteristics of chemical and electric propulsion for orbit raising mission can be investigated. It is noted that free radicals proposed in rockets previously met with difficulty and complexity in terms of storage requirements; the present study proposes to eliminate the storage requirements by using electric energy to achieve a continuous-flow product of free radicals which are recombined to produce a high velocity propellant. Microwave energy used to dissociate a continuously flowing gas is transferred to the propellant via three-body-recombination for conversion to propellant kinetic energy. Microwave plasma discharge was found in excess of 90 percent over a broad range of pressure in preliminary experiments, and microwave heating compared to electrothermal heating showed much higher temperatures in gasdynamic equations.
Hawkins, C. E.↗
Quantum Hardware-Enabled Molecular Dynamics via Transfer Learning
The ability to perform ab initio molecular dynamics simulations using potential energy surfaces provided by quantum computers would open the door to virtually exact dynamics for a variety of chemical and biochemical systems, with impacts on catalysis and biophysics. Nonetheless, performing molecular dynamics on surfaces produced by quantum hardware has been hampered by the noisy energies typically produced by quantum computers and challenges associated with computing gradients and scaling to large systems interest. A recent set of advances in machine learning, known as transfer learning, provides a new path forward for molecular dynamics simulations on quantum hardware. Transfer learning offers a workaround, where one first trains models on larger, less accurate classical datasets and then refines them on smaller, more accurate quantum datasets. We explore this approach by training machine learning models to predict a molecule's potential energy based on its geometric structure using Behler-Parrinello neural networks. When successfully trained, the model enables energy gradient predictions necessary for dynamic simulations. To reduce the quantum resources needed, the model is initially trained with data derived from classical density functional theory and subsequently refined with a smaller dataset obtained from a variational quantum eigensolver optimization of the unitary coupled cluster ansatz. We show that this approach significantly reduces the size of the needed quantum training dataset while capturing the high accuracies needed within quantum chemistry simulations. The success of this two-step training method opens more opportunities to apply machine learning models on quantum data, a significant stride towards efficient quantum-classical hybrid computational models.
quantum computing↗
Velocity profiles of high-excitation molecular hydrogen lines
Profiles of three lines of molecular hydrogen near 2.2 microns, originating from widely spaced energy levels, have been measured at a resolution of 32 km/s at Peak 1 in the Orion molecular outflow. The three lines, 1 - 0 S(1), 2 - 1 S(1), and 3 - 2 S(3), are found to have identical profiles. This result rules out any significant contribution to the population of the higher energy levels of molecular hydrogen at Peak 1 by fluorescence, and is generally consistent with emission from multiple J-type shocks.
Moorhouse, A.↗
Computer modeling of the neurotoxin binding site of acetylcholine receptor spanning residues 185 through 196
A model of the complex between the acetylcholine receptor and the snake neurotoxin, cobratoxin, was built by molecular model building and energy optimization techniques. The experimentally identified functionally important residues of cobratoxin and the dodecapeptide corresponding to the residues 185-196 of acetylcholine receptor alpha subunit were used to build the model. Both cis and trans conformers of cyclic L-cystine portion of the dodecapeptide were examined. Binding residues independently identified on cobratoxin are shown to interact with the dodecapeptide AChR model.
NASA Discipline Exobiology↗