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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS1990

Ultrahigh-pressure melting of lead - A multidisciplinary study

Measurements of the melting temperatures of lead, carried out to pressures of 1 megabar and temperatures near 4000 kelvin by means of a laser-heated diamond cell are in excellent agreement with the results of previous shock-wave experiments. The data are analyzed by means of first principles quantum mechanical calculations, and the agreement documents the reliability of current experimental and theoretical techniques for studies of melting at ultrahigh pressures. These studies have potentially wide-ranging applications from planetary science to condensed matter physics.

Godwal, B. K.↗
NASA NTRS1990

Localized basis functions and other computational improvements in variational nonorthogonal basis function methods for quantum mechanical scattering problems involving chemical reactions

The Generalized Newton Variational Principle for 3D quantum mechanical reactive scattering is briefly reviewed. Then three techniques are described which improve the efficiency of the computations. First, the fact that the Hamiltonian is Hermitian is used to reduce the number of integrals computed, and then the properties of localized basis functions are exploited in order to eliminate redundant work in the integral evaluation. A new type of localized basis function with desirable properties is suggested. It is shown how partitioned matrices can be used with localized basis functions to reduce the amount of work required to handle the complex boundary conditions. The new techniques do not introduce any approximations into the calculations, so they may be used to obtain converged solutions of the Schroedinger equation.

Schwenke, David W.↗
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 NTRS1994

Maximum predictive power and the superposition principle

In quantum physics the direct observables are probabilities of events. We ask how observed probabilities must be combined to achieve what we call maximum predictive power. According to this concept the accuracy of a prediction must only depend on the number of runs whose data serve as input for the prediction. We transform each probability to an associated variable whose uncertainty interval depends only on the amount of data and strictly decreases with it. We find that for a probability which is a function of two other probabilities maximum predictive power is achieved when linearly summing their associated variables and transforming back to a probability. This recovers the quantum mechanical superposition principle.

Summhammer, Johann↗
NASA NTRS1965

Particle symmetries

Theory of fundamental particle symmetries derived from basic properties of space-time using principles of quantum mechanics and special relativity

RELATIVITY↗
NASA NTRS1988

Planetary astronomy and supporting laboratory research

The aim was to obtain form laboratory measurements the molecular parameters needed to interpret observations of planetary and cometary spectra, and to develop the analytical and computational techniques to interpret the observed spectra in terms of planetary atmospheres including solids and cometary ices. The gas phase molecular parameters measured include the intensities and half-widths of vib-rotational lines, total intensities of absorption bands, temperature dependencies, and absorption and pressure parameters in random-band models of absorption bands. Computation of line shapes of H2 quadrupole lines from quantum mechanical first principles for comparison with laboratory data and use in modeling of planetary atmospheres was accomplished. The solid phase measurements include band profile and quantitative intensity measurements and dependence on composition as well as thermal and photolytic processing which mimics the particular astrophysical environments. Work on GeH4, PH3, has made significant progress.

Valero, F. P. J.↗
NASA NTRS1992

Electron impact polarization of atomic spectral lines. I - A general theoretical scheme

A suitable theoretical scheme able to describe, in a wide variety of astrophysical situations, the phenomenon of atomic line polarization by electron impact is developed. Starting from the general principles of quantum mechanics and assuming the Born approximation, the rate equations for the density matrix elements of a multilevel atomic system, interacting with a nonrelativistic electron beam having any kind of angular distribution, are derived in full generality. The resulting theory generalizes the previous ones by accounting for the collisional rates and the cross sections concerning both inelastic and superelastic collisions (in any geometrical situation), and, moreover, by taking into account the coherences among Zeeman sublevels split by a magnetic field. As an example of particular relevance, the general formulas derived in the first sections of the paper are subsequently particularized to the case of the electric dipole interaction.

Fineschi, Silvano↗
NASA NTRS1996

Generalized Entropic Uncertainty Relations with Tsallis' Entropy

A generalization of the entropic formulation of the Uncertainty Principle of Quantum Mechanics is considered with the introduction of the q-entropies recently proposed by Tsallis. The concomitant generalized measure is illustrated for the case of phase and number operators in quantum optics. Interesting results are obtained when making use of q-entropies as the basis for constructing generalized entropic uncertainty measures.

Portesi, M.↗
NASA NTRS1995

Recent Developments in Quantum-Well Infrared Photodetectors

Intrinsic infrared (IR) detectors in the long wavelength range (8-20 Am) are based on an optically excited interband transition, which promotes an electron across the band gap (E(sub g)) from the valence band to the conduction band as shown. These photoelectrons can be collected efficiently, thereby producing a photocurrent in the external circuit. Since the incoming photon has to promote an electron from the valence band to the conduction band, the energy of the photon (h(sub upsilon)) must be higher than the E(sub g) of the photosensitive material. Therefore, the spectral response of the detectors can be controlled by controlling the E(sub g) of the photosensitive material. Examples for such materials are Hg(1-x), Cd(x), Te, and Pb(1-x), Sn(x), Te, in which the energy gap can be controlled by varying x. This means detection of very-long-wavelength IR radiation up to 20 microns requires small band gaps down to 62 meV. It is well known that these low band gap materials, characterized by weak bonding and low melting points, are more difficult to grow and process than large-band gap semiconductors such as GaAs. These difficulties motivate the exploration of utilizing the intersub-band transitions in multiquantum well (MQW) structures made of more refractory large-band gap semiconductors. The idea of using MQW structures to detect IR radiation can be explained by using the basic principles of quantum mechanics. The quantum well is equivalent to the well-known particle in a box problem in quantum mechanics, which can be solved by the time independent Schroudiner equation.

Gunapala, S. D.↗
NASA NTRS2008

Special Polymer/Carbon Composite Films for Detecting SO2

A family of polymer/carbon films has been developed for use as sensory films in electronic noses for detecting SO2 gas at concentrations as low as 1 part per million (ppm). Most previously reported SO2 sensors cannot detect SO2 at concentrations below tens of ppm; only a few can detect SO2 at 1 ppm. Most of the sensory materials used in those sensors (especially inorganic ones that include solid oxide electrolytes, metal oxides, and cadmium sulfide) must be used under relatively harsh conditions that include operation and regeneration at temperatures greater than 100 C. In contrast, the present films can be used to detect 1 ppm of SO2 at typical opening temperatures between 28 and 32 C and can be regenerated at temperatures between 36 and 40 C. The basic concept of making sensing films from polymer/carbon composites is not new. The novelty of the present family of polymer/carbon composites lies in formulating the polymer components of these composites specifically to optimize their properties for detecting SO2. First-principles quantum-mechanical calculations of the energies of binding of SO2 molecules to various polymer functionalities are used as a guide for selecting polymers and understanding the role of polymer functionalities in sensing. The polymer used in the polymer-carbon composite is a copolymer of styrene derivative units with vinyl pyridine or substituted vinyl pyridine derivative units. To make a substituted vinyl pyridine for use in synthesizing such a polymer, poly(2-vinyl pyridine) that has been dissolved in methanol is reacted with 3-chloropropylamine that has been dissolved in a solution of methanol. The methanol is then removed to obtain the copolymer. Later, the copolymer can be dissolved in an appropriate solvent with a suspension of carbon black to obtain a mixture that can be cast and then dried to obtain a sensory film.

Homer, Margie↗
NASA NTRS2017

Quantum Computation: Entangling with the Future

Commercial applications of quantum computation have become viable due to the rapid progress of the field in the recent years. Efficient quantum algorithms are discovered to cope with the most challenging real-world problems that are too hard for classical computers. Manufactured quantum hardware has reached unprecedented precision and controllability, enabling fault-tolerant quantum computation. Here, I give a brief introduction on what principles in quantum mechanics promise its unparalleled computational power. I will discuss several important quantum algorithms that achieve exponential or polynomial speedup over any classical algorithm. Building a quantum computer is a daunting task, and I will talk about the criteria and various implementations of quantum computers. I conclude the talk with near-future commercial applications of a quantum computer.

Jiang, Zhang↗
NASA NTRS1989

Direct calculation of the reactive transition matrix by L-squared quantum mechanical variational methods with complex boundary conditions

A new formalism of the generalized Newton variational principle for the calculation of quantum mechanical state-to-state reaction probabilities is presented. The reformulation involves solving directly for the transition matrix rather than the reactance mtrix so that calculations may be carried out for individual columns of the transition matrix without obtaining solutions for all possible initial channels. The convergence of calculations with real and complex boundary conditions are compared for H + H2 - H2 + H, O + H2 - OH + H, and O + HD - OH + D and OD + H.

Sun, Yan↗
NASA NTRS1985

Physical concepts in the development of constitutive equations

Proposed viscoplastic material models include in their formulation observed material response but do not generally incorporate principles from thermodynamics, statistical mechanics, and quantum mechanics. Numerous hypotheses were made for material response based on first principles. Many of these hypotheses were tested experimentally. The proposed viscoplastic theories and the experimental basis of these hypotheses must be checked against the hypotheses. The physics of thermodynamics, statistical mechanics and quantum mechanics, and the effects of defects, are reviewed for their application to the development of constitutive laws.

Cassenti, B. N.↗
NASA NTRS1989

Superaromatics: The key to a unified cosmic dust theory

The theory of Superaromatics, the key to a unified cosmic dust theory, was constructed by analyzing several thousand astronomical features covering every major aspect of astrophysics and astrochemistry relating to dust. To insure consistency between disciplines, the logical structure of the conclusions in each field was checked rather than accepting the current consensus. No substantial contradictory features are known to the author. The analysis falls into seven major parts: (1) kinetics of grain formation and destruction; (2) optical spectra of the interstellar medium (ISM); (3) meteorite interplanetary dust particle (IPD) chemistry; (4) structure and chemistry of the interstellar medium arising from surface catalysis; (6) dynamics of circumstellar and interstellar dust clouds, including galactic morphology; and (7) the chemistry and physics of previously unidentified compounds. Only tentative conclusions are presented here. The principle conclusion is that quantum mechanics as it is normally formulated is incomplete. The probable cause is that it is formulated with complex numbers rather than the more fundamental quaternion system. The manifestation in astrochemistry is that the most stable compounds are superaromatic and exotic enough to confound most classical analysis.

Manuel, Lawrence R.↗
NASA NTRS1991

Improved techniques for outgoing wave variational principle calculations of converged state-to-state transition probabilities for chemical reactions

Improved techniques and well-optimized basis sets are presented for application of the outgoing wave variational principle to calculate converged quantum mechanical reaction probabilities. They are illustrated with calculations for the reactions D + H2 yields HD + H with total angular momentum J = 3 and F + H2 yields HF + H with J = 0 and 3. The optimization involves the choice of distortion potential, the grid for calculating half-integrated Green's functions, the placement, width, and number of primitive distributed Gaussians, and the computationally most efficient partition between dynamically adapted and primitive basis functions. Benchmark calculations with 224-1064 channels are presented.

Mielke, Steven L.↗