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Results for “MOLECULAR THEORY”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
NASA NTRS2005

Differential Cross Sections for the Electron Impact Excitation of the A(sup 3)(Sigma)(sub u)(sup +), B(sup 3)Pi(sub g), W(sup 3)(Delta)(sub u), B'(sup 3)(Sigma)(sub u)(sup -), a'(sup 1)Sigma(sub u)(sup -), a(sup 1)Pi(sub g), w(sup 1)Delta(sub u), and C(sup 3)Pi(sub u) States of N(sub 2)

Measurements of differential cross sections for the electron-impact excitation of molecular nitrogen from the ground X(sup 1)(Sigma)(sub g)(sup +)(v''=0)level to the A(sup 3)(Sigma)(sub u)(sup +)(v'), B(sup 3)Pi(sub g)(v'), W(sup 3)(Delta)(sub u)(v'),B'(sup 3)(Sigma)(sub u)(sup -)(v'), a(sup 1)(Pi)(sub g)(v'), w(sup 1)(Delta)(sub u)(v'), and C(sup 3)(Pi)(sub u)(v') levels are presented. The data are obtained at the incident energies of 10, 12.5, 15, 17.5, 20, 30, 50, and 100 eV over the angular range of 5(deg)-130(deg) in 5(deg) intervals. The individual electronic state excitation differential cross sections are obtained by unfolding electron energy-loss spectra of molecular nitrogen using available semiempirical Frank-Condon factors. The data are compared to previous measurements and to available theory. We also make several important suggestions regarding future work that, like the present, relies on the unfolding of electron energy-loss spectra for obtaining differential cross sections.

electron impact↗
NASA NTRS1983

Observations of the extinction and excitation of the molecular hydrogen emission in Orion

Observations have been made of two quadrupole purely rotational transitions of molecular hydrogen, the 0-0 S(7) and S(5) lines, and of several previously unobserved vibration-rotation hydrogen lines in the Orion molecular cloud. The line ratios indicate a 2.1-micron extinction of about 2 mag. A comparison of the populations of three vibrational levels shows a distribution of excitation temperatures between 1000 and 3000 K. These values are consistent with the theory that hydrogen is thermally excited in shock-heated gas which cools after passage of the shock front. The total luminosity of the hot molecular hydrogen is 200 plus or minus 80 solar luminosity, and the mass of the emitting gas is of the order 0.05 solar mass. The mass and cooling times of the hot hydrogen indicate that at least 10 solar mass of the material has been heated over the lifetime of the outflow.

Beckwith, S.↗
NASA NTRS1972

Quantum statistical mechanics of dense partially ionized hydrogen.

The theory of dense hydrogenic plasmas beginning with the two component quantum grand partition function is reviewed. It is shown that ionization equilibrium and molecular dissociation equilibrium can be treated in the same manner with proper consideration of all two-body states. A quantum perturbation expansion is used to give an accurate calculation of the equation of state of the gas for any degree of dissociation and ionization. In this theory, the effective interaction between any two charges is the dynamic screened potential obtained from the plasma dielectric function. We make the static approximation; and we carry out detailed numerical calculations with the bound and scattering states of the Debye potential, using the Beth-Uhlenbeck form of the quantum second virial coefficient. We compare our results with calculations from the Saha equation.

Dewitt, H. E.↗
NASA NTRS1973

Theory of rheology

The structure of the modern theory of rheology is discussed to show the assumptions and limitations. Rheology is discussed as a branch of continuum mechanics to determine the relationships between stress, strain, and strain rate which will give a closer representation of lubricant properties than the Newtonian flow equation. Rheology is also investigated as a branch of chemical physics. Consideration is limited to those theories of nonpolymeric and polymeric fluids which can represent viscoelasticity in terms of identifiable and measureable molecular characteristics. The possibility that elastic liquids may rupture in shear and linear tension analogous to the failure of solids is proposed.

Hutton, J. F.↗
NASA NTRS1980

Combustion at reduced gravitational conditions

The theoretical structures needed for the predictive analyses and interpretations for flame propagation and extinction for clouds of porous particulates are presented. Related combustion theories of significance to reduced gravitational studies of combustible media are presented. Nonadiabatic boundaries are required for both autoignition theory and for extinction theory. Processes that were considered include, pyrolysis and vaporization of particulates, heterogeneous and homogeneous chemical kinetics, molecular transport of heat and mass, radiative coupling of the medium to its environment, and radiative coupling among particles and volume elements of the combustible medium.

Berlad, A. L.↗
NASA NTRS1994

Theory of protostellar accretion disks

I will present an overview of the current paradigm for the theory of gaseous accretion disks around young stars. Protostellar disks form from the collapse of rotating molecular cloud cores. The disks evolve via outward angular momentum transport provided by several mechanisms: gravitational instabilities, thermal convective turbulence, and magnetic stresses. I will review the conditions under which these mechanisms are efficient and consistent with the observed disk evolutionary timescales of several million years. Time permitting, I will discuss outbursts in protostellar disks (FU Orionis variables), the effect of planet formation on disk structure, and the dispersal of remnant gas.

Ruden, S.↗
NASA NTRS2011

Highly Accurate Quartic Force Fields, Vibrational Frequencies, and Spectroscopic Constants for Cyclic and Linear C3H3(+)

High levels of theory have been used to compute quartic force fields (QFFs) for the cyclic and linear forms of the C H + molecular cation, referred to as c-C H + and I-C H +. Specifically the 33 3333 singles and doubles coupled-cluster method that includes a perturbational estimate of connected triple excitations, CCSD(T), has been used in conjunction with extrapolation to the one-particle basis set limit and corrections for scalar relativity and core correlation have been included. The QFFs have been used to compute highly accurate fundamental vibrational frequencies and other spectroscopic constants using both vibrational 2nd-order perturbation theory and variational methods to solve the nuclear Schroedinger equation. Agreement between our best computed fundamental vibrational frequencies and recent infrared photodissociation experiments is reasonable for most bands, but there are a few exceptions. Possible sources for the discrepancies are discussed. We determine the energy difference between the cyclic and linear forms of C H +, 33 obtaining 27.9 kcal/mol at 0 K, which should be the most reliable available. It is expected that the fundamental vibrational frequencies and spectroscopic constants presented here for c-C H + 33 and I-C H + are the most reliable available for the free gas-phase species and it is hoped that 33 these will be useful in the assignment of future high-resolution laboratory experiments or astronomical observations.

Huang, Xinchuan↗
NASA NTRS2011

Ndarts

Ndarts software provides algorithms for computing quantities associated with the dynamics of articulated, rigid-link, multibody systems. It is designed as a general-purpose dynamics library that can be used for the modeling of robotic platforms, space vehicles, molecular dynamics, and other such applications. The architecture and algorithms in Ndarts are based on the Spatial Operator Algebra (SOA) theory for computational multibody and robot dynamics developed at JPL. It uses minimal, internal coordinate models. The algorithms are low-order, recursive scatter/ gather algorithms. In comparison with the earlier Darts++ software, this version has a more general and cleaner design needed to support a larger class of computational dynamics needs. It includes a frames infrastructure, allows algorithms to operate on subgraphs of the system, and implements lazy and deferred computation for better efficiency. Dynamics modeling modules such as Ndarts are core building blocks of control and simulation software for space, robotic, mechanism, bio-molecular, and material systems modeling.

Jain, Abhinandan↗
NASA NTRS2012

The Possible Interstellar Anion CH2CN-: Spectroscopic Constants, Vibrational Frequencies, and Other Considerations

The A 1B1 <-1A0 excitation into the dipole-bound state of the cyanomethyl anion (CH2CN􀀀) has been hypothesized as the carrier for one di use interstellar band. However, this particular molecular system has not been detected in the interstellar medium even though the related cyanomethyl radical and the isoelectronic ketenimine molecule have been found. In this study we are employing the use of proven quartic force elds and second-order vibrational perturbation theory to compute accurate spectroscopic constants and fundamental vibrational frequencies for ~X 1A0 CH2CN􀀀 in order to assist in laboratory studies and astronomical observations. Keywords: Astrochemistry, ISM: molecular anions, Quartic force elds, Rotational constants, Vibrational frequencies

Astrochemistry↗
NASA NTRS1975

Hydrogen chemistry - Perspective on experiment and theory

A review is presented of the advantages and limitations of various experimental methods for the investigation of the kinetics of hydrogen chemistry, including classic thermal and photochemical methods and the crossed molecular beam method. Special attention is given to the flash photolysis-resonance fluorescence apparatus developed by Braun et al, in which repetitive vacuum UV flashes result in the photolytic generation of the desired species, and to the discharge-flow technique. The use of various theoretical methods for the selection or elimination of kinetic data is considered in a brief discussion of the rate theory of two-body encounters and recombination-dissociation processes in neutral reactions. Recent kinetic studies of a series of OH reactions and of a major loss process for odd H in the stratosphere are summarized.

Kaufman, F.↗
NASA NTRS1984

Quantum chemical studies of a model for peptide bond formation. 3. Role of magnesium cation in formation of amide and water from ammonia and glycine

The SN2 reaction between glycine and ammonia molecules with magnesium cation Mg2+ as a catalyst has been studied as a model reaction for Mg(2+)-catalyzed peptide bond formation using the ab initio Hartree-Fock molecular orbital method. As in previous studies of the uncatalyzed and amine-catalyzed reactions between glycine and ammonia, two reaction mechanisms have been examined, i.e., a two-step and a concerted reaction. The stationary points of each reaction including intermediate and transition states have been identified and free energies calculated for all geometry-optimized reaction species to determine the thermodynamics and kinetics of each reaction. Substantial decreases in free energies of activation were found for both reaction mechanisms in the Mg(2+)-catalyzed amide bond formation compared with those in the uncatalyzed and amine-catalyzed amide bond formation. The catalytic effect of the Mg2+ cation is to stabilize both the transition states and intermediate, and it is attributed to the neutralization of the developing negative charge on the electrophile and formation of a conformationally flexible nonplanar five-membered chelate ring structure.

Magnesium/chemistry↗
NASA NTRS2021

Frustration in Fuzzy Protein Complexes Leads to Interaction Versatility

Disordered proteins frequently serve as interaction hubs involving a constrained variety of partners. Complexes with different partners frequently exhibit distinct binding modes, involving regions that remain disordered in the bound state. While the conformational properties of disordered proteins are well-characterized in their free states, less is known about the molecular mechanisms by which specificity can be achieved not with one but with multiple partners. Using the energy landscape theory concept of protein frustration, we demonstrate that complexes of disordered proteins exhibit a high degree of local frustration, especially at the binding interface. These suboptimal interactions lead to the possibility of multiple bound substates, each displaying distinct frustration patterns, which are differently populated in complexes with different partners. These results explain how specificity of disordered proteins can be achieved without a single common bound conformation and how the conflict between different interactions can be used to control the binding to multiple partners.

Chemical specificity↗
NASA NTRS1999

Phenomenological Theory of the Translational Relaxation Times in Gases

The exact solution to the classical equations governing the translational dispersion and absorption of sound in a gas obscures its relaxational character because of its mathematical complexity. The approach taken here is to solve the secular equation by the method of Pade approximants, which even to the relatively low order R(sub 11) yields a remarkably close approximation to the exact solution over a wide range of frequency/pressure (f/P) ratios. As a result, translational relaxation can be formulated in terms of a conventional relaxation process with well-defined relaxation times, relaxation strength, collision numbers, additivity relations, etc. To extend the theory to high values of f/P ratio, a model is proposed to account for the noncontinuum behavior of the transport coefficients (viscosity and thermal conductivity) as the molecular mean free path approaches the acoustical enclosure dimensions. The theoretical dispersion and absorption show good agreement with measurements in argon over the classical and transition regions of f/P, but a discrepancy appears at higher values of f/P, where collective propagating modes, assumed in the theory, give way to single-particle modes, prevailing in the experiments.

Zuckerwar, Allan J.↗
NASA NTRS2003

Functional nanocomposites prepared by self-assembly and polymerization of diacetylene surfactants and silicic acid

Conjugated polymer/silica nanocomposites with hexagonal, cubic, or lamellar mesoscopic order were synthesized by self-assembly using polymerizable amphiphilic diacetylene molecules as both structure-directing agents and monomers. The self-assembly procedure is rapid and incorporates the organic monomers uniformly within a highly ordered, inorganic environment. By tailoring the size of the oligo(ethylene glycol) headgroup of the diacetylene-containing surfactant, we varied the resulting self-assembled mesophases of the composite material. The nanostructured inorganic host altered the diacetylene polymerization behavior, and the resulting nanocomposites show unique thermo-, mechano-, and solvatochromic properties. Polymerization of the incorporated surfactants resulted in polydiacetylene (PDA)/silica nanocomposites that were optically transparent and mechanically robust. Molecular modeling and quantum calculations and (13)C spin-lattice relaxation times (T(1)) of the PDA/silica nanocomposites indicated that the surfactant monomers can be uniformly organized into precise spatial arrangements prior to polymerization. Nanoindentation and gas transport experiments showed that these nanocomposite films have increased hardness and reduced permeability as compared to pure PDA. Our work demonstrates polymerizable surfactant/silica self-assembly to be an efficient, general approach to the formation of nanostructured conjugated polymers. The nanostructured inorganic framework serves to protect, stabilize, and orient the polymer, mediate its performance, and provide sufficient mechanical and chemical stability to enable integration of conjugated polymers into devices and microsystems.

NASA Discipline Life Support Systems↗
NASA NTRS1971

Irradiation of linear polyethylene - Partitioning between sol and gel.

Molecular weight fractions of linear polyethylene were irradiated at 133 C, in the completely molten and highly crystalline states, for the purpose of assessing the importance of chain-scission processes and establishing the critical conditions for gelation. The partitioning between sol and gel in either state was found to adhere to the theory for the intermolecular cross-linking of monodisperse species for dosages just beyond the gel point. Deviations from theory occurred as the dosage was increased further. It was concluded that main-chain scission, at these temperatures, is not a significant process. High molecular weight samples in the completely molten state obeyed the Flory-Stockmayer condition for critical gelation.

Rijke, A. M.↗
NASA NTRS1970

Inelastic molecular scattering

Molecular beam study of vibrational state population ratio changes for CsF colliding with CO2, and inelastic scattering theory

Fenstermaker, R. W.↗