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Isotope effects on collision dynamics of molecular hydrogen-argon ion reactions, using chemical accelerator
Concepts for space-based conversion of space radiation energy into useful energy for man's needs are developed and supported by studies of costs, material and size requirements, efficiency, and available technology. Besides the more studied solar power satellite system using microwave transmission, a number of alternative space energy concepts are considered. Topics covered include orbiting mirrors for terrestrial energy supply, energy conversion at a lunar polar site, ultralightweight structures for space power, radiatively sustained cesium plasmas for solar electric conversion, solar pumped CW CO2 laser, superelastic laser energy conversion, laser-enhanced dynamics in molecular rate processes, and electron beams in space for energy storage.
Theoretical pressure broadening parameters were computed for the 0-1 and 1-2 rotational transitions of CO in He at very low temperatures and compared with the recent experimental measurements at 4.2 K. The interaction potential was taken from extensive SCF-CI calculations, molecular collision dynamics were described by essentially exact converged close coupling calculations, and pressure broadening cross sections were obtained from the collisional S matrices within the accurate Fano-Ben Reuven framework. Resonances at low collision energies give rise to an increase in the thermally averaged cross sections at low temperatures. Although previous calculations for this system at higher temperatures (77-300 K) were in good accord with experiment, at 4.2 K predicted values are about two times larger than experiment; possible sources of this discrepancy are discussed.
We begin a study of nonlinear wave phenomena in molecular clouds. These clouds exhibit highly nonlinear structure that is often described in terms of 'clumps' and 'filaments' which are bouncing around, twisting, and colliding within the cloud. These clouds are important because they ultimately produce the initial conditions for the star formation process. Our motivation is to explore the possibility that solitons (i.e., spatially localized, single-hump wave entities which often exhibit remarkable stability) can live in these molecular clouds and produce their observed structure. In this paper we focus on the case of one spatial dimension, and we show that a rich variety of nonlinear waves can exist in molecular cloud fluid systems (where self-gravity is included). We show that in the absence of magnetic fields no true soliton solutions are allowed, although highly nonlinear waves (whose crests become widely spaced and thus soliton-like) do exist. For clouds with embedded magnetic fields, we derive a model equation which describes the behavior of wave phenomena; this model equation allows solutions which correspond to nonlinear waves, solitons, and topological solitons. We briefly consider the stability of these wave entities and discuss the possible role they play in molecular cloud dynamics.
The oxidative thermal aging of a crosslinked hydroxyl-terminated polybutadiene (HTPB)/isophorone diisocyanate (IPDI) polyurethane rubber was studied at temperatures between 25 C and 125 C. Changes in tensile elongation, mechanical hardening, polymer network properties, density, O2 permeation, and molecular chain dynamics were investigated as a function of age. The techniques used include solvent swelling, detailed modulus profiling, and NMR relaxation measurements. The Arrhenius methodology, which normally assumes a linear extrapolation of high temperature aging data, is critically evaluated by using extensive data superposition and highly sensitive oxygen consumption measurements. Significant curvature in the Arrhenius diagram of these oxidation rates is observed to be similar to previous results found for other rubber materials that have been evaluated by this technique. Preliminary gel/network properties suggest that crosslinking is the dominant process at higher temperatures. The effect on the oxidation rate of the binder when other constituents found in propellants are present, such as ammonium perchlorate, plasticizer and aluminum powder, is presented.
Simulating the Space Radiation environment with Monte Carlo Codes, such as FLUKA, requires the ability to model the interactions of heavy ions as they penetrate spacecraft and crew member's bodies. Monte-Carlo-type transport codes use total interaction cross sections to determine probabilistically when a particular type of interaction has occurred. Then, at that point, a distinct event generator is employed to determine separately the results of that interaction. The space radiation environment contains a full spectrum of radiation types, including relativistic nuclei, which are the most important component for the evaluation of crew doses. Interactions between incident protons with target nuclei in the spacecraft materials and crew member's bodies are well understood. However, the situation is substantially less comfortable for incident heavier nuclei (heavy ions). We have been engaged in developing several related heavy ion interaction models based on a Quantum Molecular Dynamics-type approach for energies up through about 5 GeV per nucleon (GeV/A) as part of a NASA Consortium that includes a parallel program of cross section measurements to guide and verify this code development.
The organic compounds found in carbonaceous chondrite meteorites provide insight into primordial solar system chemistry. Evaluating the formation and decomposition mechanisms of meteoritic amino acids may aid our understanding of the origins of life and homochirality on Earth. The amino acid glycine is widespread in meteorites and other extraterrestrial environments; other amino acids, such as isovaline, are found with enantiomeric excesses in some meteorites. The relationship between meteoritic amino acids and other compounds with similar molecular structures, such as aliphatic monoamines and monocarboxylic acids is unclear; experimental results evaluating the decomposition of amino acids have produced inconclusive results about the preferred pathways, reaction intermediates, and if the conditions applied may be compatible with those occurring inside meteoritic parent bodies. In this work, we performed extensive tandem metadynamics, umbrella sampling, and committor analysis to simulate the neutral mild hydrothermal decomposition mechanisms of glycine and isovaline and put them into context for the origins of meteoritic organic compounds. Our ab initio simulations aimed to determine free energy profiles and decomposition pathways for glycine and isovaline. We found that under our modeled conditions, methylammonium, glycolic acid, and sec-butylamine are the most likely decomposition products. These results suggest that meteoritic aliphatic monocarboxylic acids are not produced from decomposition of meteoritic amino acids. Our results also indicate that the decomposition of L-isovaline prefers an enantioselective pathway resulting in the production of (S)-sec-butylamine.
The permeation of ions through narrow water-filled channels is essential to life and of rapidly-growing importance in technology. Reaching an understanding of the mechanisms underlying the permeation process requires an interdisciplinary approach, where ideas drawn from physics are of particular importance and have brought encouraging progress in recent years. This Introduction sets into context the several ground-breaking papers presented in the Entropy Special Issue on "The Physics of Ionic Conduction in Narrow Biological and Artificial Channels''.
SABERS is developing a non-flammable solid state energy storage system to enable fully electric and hybrid electric aircraft. This energy storage system is inherently safer while possessing both increased storage capacity and faster recharge capability.
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A simulation protocol is developed to predict the char yield of organic resins during high-temperature processing. Such in silico methods can help screen promising new formulations for advanced materials, but previously no chemistry-sensitive technique existed to predict the important experimental value of char yield. The method utilizes a reactive force field (ReaxFF) to model the chemical transformation of precursor monomers into carbonized structures during three processing stages: ramp-up to processing temperatures (~3000 K), pyrolysis, and quenching. Achieving good agreement with experimental char yields requires continuous removal of small byproduct molecules to mimic outgassing, and the application of high pressure to eliminate porosity and encourage graphitization. More than ten different resin chemistries are investigated, including arylacetylenes, cyanate esters, phthalonitriles, and polyimides, representing a diverse group of precursors with respect to initial cyclic content, heteroatoms and reactive groups. The protocol correctly predicts the relative char yield between the investigated chemistries and provides quantitative agreement with experimental values, especially for high char yield resins. The properties of the resins during processing are compared, including outgassing products, morphology of the final chemical configurations, cyclic content and mechanical properties.
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We present a comparison of low-J13CO and CS observations of four different regions in the LMC—the quiescent Molecular Ridge, 30 Doradus, N159, and N113, all at a resolution of ∼3 pc. The regions 30 Dor, N159, and N113 are actively forming massive stars, while the Molecular Ridge is forming almost no massive stars, despite its large reservoir of molecular gas and proximity to N159 and 30 Dor. We segment the emission from each region into hierarchical structures using dendrograms and analyze the sizes, masses, and line widths of these structures. We find that the Ridge has significantly lower kinetic energy at a given size scale and also lower surface densities than the other regions, resulting in higher virial parameters. This suggests that the Ridge is not forming massive stars as actively as the other regions because it has less dense gas and not because collapse is suppressed by excess kinetic energy. We also find that these physical conditions and energy balance vary significantly within the Ridge and that this variation appears only weakly correlated with distance from sites of massive-star formation such as R136 in 30 Dor, which is ∼1 kpc away. These variations also show only a weak correlation with local star formation activity within the clouds.
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A simulation technique has been developed for predicting the char yield of organic resins during high-temperature processing. In silico methods can aid in the screening of new advanced materials for a number of important properties, but no chemistry-sensitive protocol currently exists for predicting the important experimental value of char yield. The proposed method utilizes a reactive force field (ReaxFF) to model the chemical transformation of precursor monomers into carbonized structures during three processing stages: ramp-up to pyrolysis temperatures (~3000 K), pyrolysis, and quenching. Achieving good agreement with experimental char yields requires continuous removal of small by-product molecules to mimic outgassing, and the application of high pressure to encourage the formation of a dense, glassy network. Six different resin chemistries were investigated: an ethynyl, a phenylethynyl, a cyanate ester, a phthalonitrile, acrylonitrile, and adamantane. These candidates represent a diverse group of precursors with respect to initial cyclic content, presence of heteroatoms, and types of reactive groups. The protocol developed accurately predicts the relative char yield between the investigated chemistries and provides quantitative agreement with experimental values, especially for high char yield resins. Several simulated properties of the carbonized structures are compared with experimental results, including outgassing products, morphology of the final chemical configurations, cyclic content, and mechanical properties.
A simulation protocol is developed to predict the char yield of organic resins during high-temperature processing. Simulation protocol in silico methods can help screen promising new formulations for advanced materials, but previously no chemistry-sensitive technique existed to predict the important experimental value of char yield. The method utilizes a reactive force field (ReaxFF) to model the chemical transformation of precursor monomers into carbonized structures during three processing stages: ramp-up to processing temperatures (~3000 K), pyrolysis, and quenching. Achieving good agreement with experimental char yields requires continuous removal of small byproduct molecules to mimic outgassing, and the application of high pressure to eliminate porosity and encourage graphitization. More than ten different resin chemistries are investigated, including arylacetylenes, cyanate esters, phthalonitriles, and polyimides, representing a diverse group of precursors with respect to initial cyclic content, heteroatoms and reactive groups. The protocol correctly predicts the relative char yield between the investigated chemistries and provides quantitative agreement with experimental values, especially for high char yield resins. The properties of the resins during processing are compared, including outgassing products, morphology of the final chemical configurations, cyclic content and mechanical properties.
Explore the source record for details and available documents.
Explore the source record for details and available documents.