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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
NASA NTRS1989

High-resolution near-infrared spectroscopy of water dimer

High-resolution near-infrared spectra are reported for all of the O-H stretch vibrational bands of the water dimer. The four O-H vibrations are characterized as essentially independent proton-donor or proton-acceptor motions. In addition to the rotational and vibrational information contained in these spectra, details are obtained concerning the internal tunneling dynamics in both the ground and excited vibrational states. These results show that, for tunneling motions which involve the interchange of the proton donor and acceptor molecules, the associated frequencies decrease substantially due to vibrational excitation. The predissociation lifetimes for the various states of the dimer are determined from linewidth measurements. These results clearly show that the predissociation dynamics is strongly dependent on the tunneling states, as well as the Ka quantum number, indicating that the internal tunneling dynamics plays an important role in determining the dissociation rate in this complex.

Huang, Z. S.↗
NASA NTRS1991

Phase transitions triggered by quantum fluctuations in the inflationary universe

The dynamics of a second-order phase transition during inflation, which is induced by time-variation of spacetime curvature, is studied as a natural mechanism to produce topological defects of typical grand unification scales such as cosmic strings or global textures. It is shown that their distribution is almost scale-invariant with small- and large-scale cutoffs. Also discussed is how these cutoffs are given.

Nagasawa, Michiyasu↗
NASA NTRS1984

Photometry with Multi-anode Microchannel Arrays (mamas) and Charge Injection Devices (cids)

The characteristics of two kinds of detectors are summarized with emphasis on those aspects that would affect their use in high accuracy astronomical photometry. The first type, the multianode microchannel arrays (MAMA), are a family of pulse counting array detectors. Components and operation principles are reviewed and quantum efficiency, noise characteristics, and dynamic range characteristics are described. The second type, charge injection devices (CID), are discussed in reference to their applicability to photometric detection at optical wavelengths.

Timothy, J. G.↗
NASA NTRS1991

Extrema Principles Of Dissipation In Fluids

Report discusses application of principle of least action and other variational or extrema principles to dissipation of energy and production of entropy in fluids. Principle of least action applied successfully to dynamics of particles and to quantum mechanics, but not universally accepted that variational principles applicable to thermodynamics and hydrodynamics. Report argues for applicability of some extrema principles to some simple flows.

Horne, W. Clifton↗
NASA NTRS1992

Vibrational relaxation of anharmonic oscillators in expanding flows

Although the Landau-Teller vibrational model accurately predicts vibrational excitation process in post-shock and compressing flows, it under-predicts the rate of de-excitation in cooling and expanding flows. In the present paper, detailed calculations of the vibrational relaxation process of N2 and CO in cooling flows are conducted. A coupled set of vibrational transition rate equations and quasi-one-dimensional fluid dynamic equations is solved. Multiple quantum level transition rates are computed using SSH theory. The SSH transition rate results are compared with available experimental data and other theoretical models. Vibration-vibration exchange collisions are responsible for some vibrational relaxation acceleration in situations of high vibrational temperature and low translational temperature. The present results support the relaxation mechanisms proposed by Bray and by Treanor Rich and Rehm.

Ruffin, Stephen M.↗
NASA NTRS1994

Ab Initio Vibrational Levels For HO2 and Vibrational Splittings for Hydrogen Atom Transfer

We calculate vibrational levels and wave functions for HO2 using the recently reported ab initio potential energy surface of Walch and Duchovic. There is intramolecular hydrogen atom transfer when the hydrogen atom tunnels through a T-shaped saddle point separating two equivalent equilibrium geometries, and correspondingly, the energy levels are split. We focus on vibrational levels and wave functions with significant splitting. The first three vibrational levels with splitting greater than 2/cm are (15 0), (0 7 1) and (0 8 0) where V(sub 2) is the O-O-H bend quantum number. We discuss the dynamics of hydrogen atom transfer; in particular, the O-O distances at which hydrogen atom transfer is most probable for these vibrational levels. The material of the proposed presentation was reviewed and the technical content will not reveal any information not already in the public domain and will not give any foreign industry or government a competitive advantage.

Barclay, V. J.↗
NASA NTRS2003

Self-Supervised Dynamical Systems

Some progress has been made in a continuing effort to develop mathematical models of the behaviors of multi-agent systems known in biology, economics, and sociology (e.g., systems ranging from single or a few biomolecules to many interacting higher organisms). Living systems can be characterized by nonlinear evolution of probability distributions over different possible choices of the next steps in their motions. One of the main challenges in mathematical modeling of living systems is to distinguish between random walks of purely physical origin (for instance, Brownian motions) and those of biological origin. Following a line of reasoning from prior research, it has been assumed, in the present development, that a biological random walk can be represented by a nonlinear mathematical model that represents coupled mental and motor dynamics incorporating the psychological concept of reflection or self-image. The nonlinear dynamics impart the lifelike ability to behave in ways and to exhibit patterns that depart from thermodynamic equilibrium. Reflection or self-image has traditionally been recognized as a basic element of intelligence. The nonlinear mathematical models of the present development are denoted self-supervised dynamical systems. They include (1) equations of classical dynamics, including random components caused by uncertainties in initial conditions and by Langevin forces, coupled with (2) the corresponding Liouville or Fokker-Planck equations that describe the evolutions of probability densities that represent the uncertainties. The coupling is effected by fictitious information-based forces, denoted supervising forces, composed of probability densities and functionals thereof. The equations of classical mechanics represent motor dynamics that is, dynamics in the traditional sense, signifying Newton s equations of motion. The evolution of the probability densities represents mental dynamics or self-image. Then the interaction between the physical and metal aspects of a monad is implemented by feedback from mental to motor dynamics, as represented by the aforementioned fictitious forces. This feedback is what makes the evolution of probability densities nonlinear. The deviation from linear evolution can be characterized, in a sense, as an expression of free will. It has been demonstrated that probability densities can approach prescribed attractors while exhibiting such patterns as shock waves, solitons, and chaos in probability space. The concept of self-supervised dynamical systems has been considered for application to diverse phenomena, including information-based neural networks, cooperation, competition, deception, games, and control of chaos. In addition, a formal similarity between the mathematical structures of self-supervised dynamical systems and of quantum-mechanical systems has been investigated.

Zak, Michail↗
NASA NTRS1985

Accurate quantum yields by laser gain vs absorption spectroscopy - Investigation of Br/Br(asterisk) channels in photofragmentation of Br2 and IBr

Various techniques have been used to study photodissociation dynamics of the halogens and interhalogens. The quantum yields obtained by these techniques differ widely. The present investigation is concerned with a qualitatively new approach for obtaining highly accurate quantum yields for electronically excited states. This approach makes it possible to obtain an accuracy of 1 percent to 3 percent. It is shown that measurement of the initial transient gain/absorption vs the final absorption in a single time-resolved signal is a very accurate technique in the study of absolute branching fractions in photodissociation. The new technique is found to be insensitive to pulse and probe laser characteristics, molecular absorption cross sections, and absolute precursor density.

Haugen, H. K.↗
NASA NTRS2000

Quantum Decision Maker Theory and Simulation

A quantum device simulating the human decision making process is introduced. It consists of quantum recurrent nets generating stochastic processes which represent the motor dynamics, and of classical neural nets describing the evolution of probabilities of these processes which represent the mental dynamics.

Quantum↗
NASA NTRS1985

Quantum noise and the threshold of hearing

It is argued that the sensitivity of the ear reaches a limit imposed by the uncertainty principle. This is possible only if the receptor cell holds the detector elements in a special nonequilibrium state which has the same noise characteristics as a ground (T = 0 K) state. To accomplish this 'active cooling' the molecular dynamics of the system must maintain quantum mechanical coherence over the time scale of the measurement.

Bialek, W.↗
NASA NTRS1999

Development of a Computational Chemical Vapor Deposition Model: Applications to Indium Nitride and Dicyanovinylaniline

A computational chemical vapor deposition (CVD) model is presented, that couples chemical reaction mechanisms with fluid dynamic simulations for vapor deposition experiments. The chemical properties of the systems under investigation are evaluated using quantum, molecular and statistical mechanics models. The fluid dynamic computations are performed using the CFD-ACE program, which can simulate multispecies transport, heat and mass transfer, gas phase chemistry, chemistry of adsorbed species, pulsed reactant flow and variable gravity conditions. Two experimental setups are being studied, in order to fabricate films of: (a) indium nitride (InN) from the gas or surface phase reaction of trimethylindium and ammonia; and (b) 4-(1,1)dicyanovinyl-dimethylaminoaniline (DCVA) by vapor deposition. Modeling of these setups requires knowledge of three groups of properties: thermodynamic properties (heat capacity), transport properties (diffusion, viscosity, and thermal conductivity), and kinetic properties (rate constants for all possible elementary chemical reactions). These properties are evaluated using computational methods whenever experimental data is not available for the species or for the elementary reactions. The chemical vapor deposition model is applied to InN and DCVA. Several possible InN mechanisms are proposed and analyzed. The CVD model simulations of InN show that the deposition rate of InN is more efficient when pulsing chemistry is used under conditions of high pressure and microgravity. An analysis of the chemical properties of DCVA show that DCVA dimers may form under certain conditions of physical vapor transport. CVD simulations of the DCVA system suggest that deposition of the DCVA dimer may play a small role in the film and crystal growth processes.

Cardelino, Carlos↗
NASA NTRS1974

Semiclassical S-matrix theory of vibrationally inelastic collisions between two diatomic molecules

We derive a semiclassical S matrix for vibrationally inelastic collisions between two diatomic molecules, assuming a collinear geometry. Our theory incorporates a quantum mechanical superposition principle with classical dynamics and, as such, is an extension of the atom-diatomic molecule theory of Miller. The several approximations to the S matrix differ in the complexity with which the interference between various classical trajectories is treated. We report numerical calculations for H2-D2 and D2-D2 collisions based on two different interaction potentials. The cruder approximations yield transition probabilities which agree with exact quantum mechanical results to within a factor of 2. More sophisticated approximations to the S matrix yield excellent quantitative agreement with the quantum calculations.

Cohen, S. C.↗
NASA NTRS2002

Static and Dynamic Effects of Lateral Carrier Diffusion in Semiconductor Lasers

Electron and hole diffusions in the plane of semiconductor quantum wells play an important part in the static and dynamic operations of semiconductor lasers. It is well known that the value of diffusion coefficients affects the threshold pumping current of a semiconductor laser. At the same time, the strength of carrier diffusion process is expected to affect the modulation bandwidth of an AC-modulated laser. It is important not only to investigate the combined DC and AC effects due to carrier diffusion, but also to separate the AC effects from that of the combined effects in order to provide design insights for high speed modulation. In this presentation, we apply a hydrodynamic model developed by the present authors recently from the semiconductor Bloch equations. The model allows microscopic calculation of the lateral carrier diffusion coefficient, which is a nonlinear function of the carrier density and plasma temperature. We first studied combined AC and DC effects of lateral carrier diffusion by studying the bandwidth dependence on diffusion coefficient at a given DC current under small signal modulation. The results show an increase of modulation bandwidth with decrease in the diffusion coefficient. We simultaneously studied the effects of nonlinearity in the diffusion coefficient. To clearly identify how much of the bandwidth increase is a result of decrease in the threshold pumping current for smaller diffusion coefficient, thus an effective increase of DC pumping, we study the bandwidth dependence on diffusion coefficient at a given relative pumping. A detailed comparison of the two cases will be presented.

Li, Jian-Zhong↗
NASA NTRS1992

Lidar receivers for picosecond remote sensing

The lidars of picosecond resolution are an attractive tool for remote probing of some highly dynamic objects like sea subsurface waters, small-scale turbulences in the atmosphere, etc. The picosecond lasers are suitable illuminating sources, but the main restrictions are due to the lack of proper receiving methods, combining the both high temporal and amplitude resolution, good sensitivity, short integration time, and wide dynamic range. The methods for short pulse measurements are not suitable for picosecond lidars, operating at low level, with highly dynamic signals. The streak-cameras are of high cost, lower sensitivity, and lower dynamic range (approximately 10(exp 3)). Because of the background, the single quantum regime in photomultipliers (PMT) is ineffective. The sampling of highly dynamic optical signals with resolution less than or equal to 1ns is a serious problem, limiting the application of the high speed PMT-MCP (microchannel plate) in the picosecond lidar systems. The goal of this work is to describe the use of a new photodetection technique which combines the picosecond resolution with the high amplitude resolution, dynamic range, and sensitivity.

Stoyanov, D. V.↗
NASA NTRS1994

Multivariable Hermite polynomials and phase-space dynamics

The phase-space approach to classical and quantum systems demands for advanced analytical tools. Such an approach characterizes the evolution of a physical system through a set of variables, reducing to the canonically conjugate variables in the classical limit. It often happens that phase-space distributions can be written in terms of quadratic forms involving the above quoted variables. A significant analytical tool to treat these problems may come from the generalized many-variables Hermite polynomials, defined on quadratic forms in R(exp n). They form an orthonormal system in many dimensions and seem the natural tool to treat the harmonic oscillator dynamics in phase-space. In this contribution we discuss the properties of these polynomials and present some applications to physical problems.

Dattoli, G.↗
NASA NTRS1974

Irreversibility

The principles of thermodynamics in relation to the irreversibility of real processes in nature are examined, taking into account an analogy used by Gibbs to present a picture concerning the time evolution of a complicated dynamical system. The significance of quantum-mechanics relations with respect to irreversibility considerations is explored. It is shown that quantum mechanical uncertainties are not necessarily required to obtain irreversibility.

Lamb, W. E., Jr.↗
NASA NTRS1997

Roto-Translational Collision-Induced Absorption of CO2 for the Atmosphere of Venus at Frequencies from 0 to 250 cm(exp -1), at Temperatures from 200 to 800 K

The collision-induced absorption (CIA)of gaseous CO2 is the primary source of far-infrared opacity of the atmosphere of Venus. At the temperatures and densities of the venusian atmosphere, the absorption is due mainly to binary collisions of CO2 molecules. Using a realistic anisotropic intermolecular potential and assuming the absorbing dipole to be due to the electrostatic induction and a quantum overlap, a series of molecular dynamics simulations were performed for the temperature range 200 to 800 K, and the roto-translational (RT) collision-induced absorption spectra at frequencies from 0 to 250 cm(exp -1) were derived. The absorption coefficient in the submillimeter region, used in constituency retrieval studies, decreases more than 10 times in the temperature range 200 to 800 K. On the other hand, the absorption coefficient at 800 K and at the frequency range above 150 cm(exp -1) was found to be almost 10 times higher than at 200 K. Earlier works relied on experimental RT CIA data at a fixed temperature of 300 K. The new, temperature-dependent absorption bands may, when included in the analysis of the atmospheric radiative transfer of the planet, help explain the observed high far-infrared opacity of the lower layers of the atmosphere. To make the results of the simulations readily available for atmospheric abundance and radiative transfer analysis, an analytic model of the roto-translational collision-induced absorption spectral profile, applicable from 200 to 800 K, is being proposed here. The FORTRAN computer code of this newly developed model is available from the authors on request.

Gruszka, Marcin↗
NASA NTRS2016

Li-Doped Ionic Liquid Electrolytes: From Bulk Phase to Interfacial Behavior

Ionic liquids have been proposed as candidate electrolytes for high-energy density, rechargeable batteries. We present an extensive computational analysis supported by experimental comparisons of the bulk and interfacial properties of a representative set of these electrolytes as a function of Li-salt doping. We begin by investigating the bulk electrolyte using quantum chemistry and ab initio molecular dynamics to elucidate the solvation structure of Li(+). MD simulations using the polarizable force field of Borodin and coworkers were then performed, from which we obtain an array of thermodynamic and transport properties. Excellent agreement is found with experiments for diffusion, ionic conductivity, and viscosity. Combining MD simulations with electronic structure computations, we computed the electrochemical window of the electrolytes across a range of Li(+)-doping levels and comment on the role of the liquid environment. Finally, we performed a suite of simulations of these Li-doped electrolytes at ideal electrified interfaces to evaluate the differential capacitance and the equilibrium Li(+) distribution in the double layer. The magnitude of differential capacitance is in good agreement with our experiments and exhibits the characteristic camel-shaped profile. In addition, the simulations reveal Li(+) to be highly localized to the second molecular layer of the double layer, which is supported by additional computations that find this layer to be a free energy minimum with respect to Li(+) translation.

molecular dynamics↗