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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 379 records · Page 21
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Quantum Mechanical Simulations of Dynamics of Electronic Excitations in Low-Dimensional Photovoltaics Materials

Dynamics of electronically excited states including exciton generation and relaxation, exciton-exciton interaction, and charge/energy transfer and transport, are critical to understanding and optimizing photovoltaic materials. Although considerable progress has been made, accurate experimental characterization of such crucial dynamics remains extremely challenging, especially in low-dimensional materials. In this talk, I will discuss how the advancement of quantum mechanical simulations of the dynamics of electronic excitations can reveal the physical mechanisms hindering or improving solar energy harvest. Specifically, we find that surface dangling-bond defects on silicon quantum dots cause rapid charge recombination and low carrier mobility in the inorganic-organic PV cells. Although small quantum dots are essentially free of defects, their optical gaps are too large. To solve this issue, a full-spectrum-light-absorption scheme is computationally designed, taking advantage of complexity and flexibility of low-dimensional materials consisting of different characteristics and dimensions. In this scheme the multifunctional ligands are used to (1) passivate against oxidation, (2) facilitate interfacial charge transfer, and (3) improve both charge transport and optical absorption. A joint theoretical and experimental study has demonstrated the feasibility of this approach. Finally, I will briefly talk about how this scheme and the well-tested quantum mechanical simulations can be employed to help improve energy-conversion efficiency in perovskite photovoltaics including perovskite-based tandem cells.

Zhigang Wu↗
NASA NTRS1991

Effect of nearest-neighbor ions on excited ionic states, emission spectra, and line profiles in hot and dense plasmas

The effect of the cylindrical symmetry imposed by the nearest-neighbor ions on the ionic levels and the emission spectra of a Li-like Kr ion immersed in hot and dense plasmas is investigated using the Stein et al. (1989) two-centered model extended to include computations of the line profiles, shifts, and widths, as well as the energy-level mixing and the forbidden transition probabilities. It is shown that the cylindrical symmetry mixes states with different orbital quantum numbers l, particularly for highly excited states, and, thereby, gives rise to forbidden transitions in the emission spectrum. Results are obtained for the variation of the ionic level shifts and mixing coefficients with the distance to the nearest neighbor. Also obtained are representative computed spectra that show the density effects on the spectral line profiles, shifts, and widths, and the forbidden components in the spectrum.

Salzmann, D.↗
NASA NTRS1989

Optical Communication with Semiconductor Laser Diode

Theoretical and experimental performance limits of a free-space direct detection optical communication system were studied using a semiconductor laser diode as the optical transmitter and a silicon avalanche photodiode (APD) as the receiver photodetector. Optical systems using these components are under consideration as replacements for microwave satellite communication links. Optical pulse position modulation (PPM) was chosen as the signal format. An experimental system was constructed that used an aluminum gallium arsenide semiconductor laser diode as the transmitter and a silicon avalanche photodiode photodetector. The system used Q=4 PPM signaling at a source data rate of 25 megabits per second. The PPM signal format requires regeneration of PPM slot clock and word clock waveforms in the receiver. A nearly exact computational procedure was developed to compute receiver bit error rate without using the Gaussion approximation. A transition detector slot clock recovery system using a phase lock loop was developed and implemented. A novel word clock recovery system was also developed. It was found that the results of the nearly exact computational procedure agreed well with actual measurements of receiver performance. The receiver sensitivity achieved was the closest to the quantum limit yet reported for an optical communication system of this type.

Davidson, Frederic↗
NASA NTRS1991

Ionosphere-exosphere coupling through charge exchange and momentum transfer in hydrogen-proton collisions

The implications of a traditional assumption of exospheric physics, that collisions of hydrogen atoms and protons preferentially result in charge exchange with negligible momentum transfer are examined. Initially adopted as a necessary convenience to accommodate limited computer resources in exosphere model calculations, this approximation results in a direct transformation of the proton velocity distribution into a hot component of neutral hydrogen. With expanding computational facilities, the need for the approximation has passed. As the first step toward its replacement with a realistic, quantum mechanical model of the H - H(+) collision process, differential and cumulative cross sections were calculated for quantum elastic scattering of indistinguishable nuclei for a fine grid of encounter energies and scattering angles. These data are used to study the nature of ionosphere-exosphere coupling through H - H(+) collisions, and to demonstrate that the distribution of velocities of scattered H produced in the traditional exospheric charge exchange approximation, as well as that arising from an alternative, fluid dynamic approach, leads to unacceptable abundances of coronal atoms in long-term, highly elliptic trajectories.

Hodges, R. R., Jr.↗
NASA NTRS1985

Calculation of pressure-broadened linewidths for CO in Ar

Calculations of the pressure-broadening cross sections of CO in Ar have been made within the infinite-order sudden (IOS) and coupled states (CS) quantum scattering approximations. Two intermolecular potentials were used, a pairwise additive atom-atom potential which has been employed previously in semiclassical (modified Anderson theory) studies of this system and one calculated ab initio within an electron gas formalism. Predictions from the two potentials generally agree within about 25 percent and bracket experimental values (except for some recent high temperature data obtained in shock tube experiments). The CS approximation appears to be quite accurate although computationally expensive. The much cheaper IOS approximation is accurate for the J = 0-1 line but does not properly predict the dependence on line number. The quantum results are also compared with earlier semiclassical values.

Green, S.↗
NASA NTRS1976

Neutral-atom electron binding energies from relaxed-orbital relativistic Hartree-Fock-Slater calculations for Z between 2 and 106

Electron binding energies in neutral atoms have been calculated relativistically, with the requirement of complete relaxation. Hartree-Fock-Slater wave functions served as zeroth-order eigenfunctions to compute the expectation of the total Hamiltonian. A first-order correction to the local approximation was thus included. Quantum-electrodynamic corrections were made. For all elements with atomic numbers ranging from 2 to 106, the following quantities are listed: total energies, electron kinetic energies, electron-nucleus potential energies, electron-electron potential energies consisting of electrostatic and Breit interaction (magnetic and retardation) terms, and vacuum polarization energies. Binding energies including relaxation are listed for all electrons in all atoms over the indicated range of atomic numbers. A self-energy correction is included for the 1s, 2s, and 2p(1/2) levels. Results for selected atoms are compared with energies calculated by other methods and with experimental values.

Huang, K.-N.↗
NASA NTRS1993

Photodissociation of HBr/LiF(001): A quantum mechanical model

The photodissociation dynamics of HBr adsorbed on a LiF(001) surface is studied using time-independent quantum mechanics. The photodissociation lineshape and the Br(P(sub 1/2)-2)/Br(P(sub 3/2)-2) yield ratio are computed and compared with the corresponding quantities for gas phase photodissociation. The angular distribution of the hydrogen photofragments following excitation of adsorbed HBr is computed and found to agree qualitatively with experimental data. The effect of polarization of the photon is illustrated and discussed. The field polarization is found to affect significantly the magnitude of the photodissociation signal but not the angular dependence of the photofragment distribution, in agreement with experiment and in accord with expectations for a strongly aligned adsorbed phase.

Seideman, Tamar↗
NASA NTRS1986

Summary Abstract: Vibrations of Ammonia on the Cu (100) Surface

Recently, the TR frequencies for NH3 molecularly adsorbed on Cu(100) have been measured by infrared laser-induced photodesorption using a tunable laser operating in the group frequency range. Additionally, photodesorption, photo-fragmentation, and photoionization has been observed using a CO2 laser in the 10 microns range. In this contribution we report on work in progress where we use quantum chemical methods to analyze the shifts in the NH, frequencies relative to the gas phase upon chemisorption. We also compute the Cu- N stretch vibration, which has been observed experimentally,and the change in the IR intensities associated with chemisorption; this change is insufficient by itself to explain the increased photoionization efficiency observed.

Pettersson, Lars G. M.↗
NASA NTRS1996

Coupled Structural, Thermal, Phase-change and Electromagnetic Analysis for Superconductors, Volume 2

Described are the theoretical development and computer implementation of reliable and efficient methods for the analysis of coupled mechanical problems that involve the interaction of mechanical, thermal, phase-change and electromag subproblems. The focus application has been the modeling of superconductivity and associated quantum-state phase change phenomena. In support of this objective the work has addressed the following issues: (1) development of variational principles for finite elements, (2) finite element modeling of the electromagnetic problem, (3) coupling of thermel and mechanical effects, and (4) computer implementation and solution of the superconductivity transition problem. The main accomplishments have been: (1) the development of the theory of parametrized and gauged variational principles, (2) the application of those principled to the construction of electromagnetic, thermal and mechanical finite elements, and (3) the coupling of electromagnetic finite elements with thermal and superconducting effects, and (4) the first detailed finite element simulations of bulk superconductors, in particular the Meissner effect and the nature of the normal conducting boundary layer. The theoretical development is described in two volumes. Volume 1 describes mostly formulation specific problems. Volume 2 describes generalization of those formulations.

Felippa, C. A.↗
NASA NTRS1993

Coupled structural, thermal, phase-change and electromagnetic analysis for superconductors, volume 1

This research program has dealt with the theoretical development and computer implementation of reliable and efficient methods for the analysis of coupled mechanical problems that involve the interaction of mechanical, thermal, phase-change and electromagnetic subproblems. The focus application has been the modeling of superconductivity and associated quantum-state phase-change phenomena. In support of this objective the work has addressed the following issues: (1) development of variational principles for finite elements; (2) finite element modeling of the electromagnetic problem; (3) coupling of thermal and mechanical effects; and (4) computer implementation and solution of the superconductivity transition problem. The research was carried out over the period September 1988 through March 1993. The main accomplishments have been: (1) the development of the theory of parametrized and gauged variational principles; (2) the application of those principled to the construction of electromagnetic, thermal and mechanical finite elements; and (3) the coupling of electromagnetic finite elements with thermal and superconducting effects; and (4) the first detailed finite element simulations of bulk superconductors, in particular the Meissner effect and the nature of the normal conducting boundary layer. The grant has fully supported the thesis work of one doctoral student (James Schuler, who started on January 1989 and completed on January 1993), and partly supported another thesis (Carmelo Militello, who started graduate work on January 1988 completing on August 1991). Twenty-three publications have acknowledged full or part support from this grant, with 16 having appeared in archival journals and 3 in edited books or proceedings.

Felippa, Carlos A.↗
NASA NTRS1996

Coupled Structural, Thermal, Phase-Change and Electromagnetic Analysis for Superconductors

Described are the theoretical development and computer implementation of reliable and efficient methods for the analysis of coupled mechanical problems that involve the interaction of mechanical, thermal, phase-change and electromagnetic subproblems. The focus application has been the modeling of superconductivity and associated quantum-state phase-change phenomena. In support of this objective the work has addressed the following issues: (1) development of variational principles for finite elements, (2) finite element modeling of the electromagnetic problem, (3) coupling of thermal and mechanical effects, and (4) computer implementation and solution of the superconductivity transition problem. The main accomplishments have been: (1) the development of the theory of parametrized and gauged variational principles, (2) the application of those principled to the construction of electromagnetic, thermal and mechanical finite elements, and (3) the coupling of electromagnetic finite elements with thermal and superconducting effects, and (4) the first detailed finite element simulations of bulk superconductors, in particular the Meissner effect and the nature of the normal conducting boundary layer. The theoretical development is described in two volumes. This volume, Volume 1, describes mostly formulations for specific problems. Volume 2 describes generalization of those formulations.

Felippa, C. A.↗
NASA NTRS2001

Vibrational Spectroscopy and Astrobiology

Role of vibrational spectroscopy in solving problems related to astrobiology will be discussed. Vibrational (infrared) spectroscopy is a very sensitive tool for identifying molecules. Theoretical approach used in this work is based on direct computation of anharmonic vibrational frequencies and intensities from electronic structure codes. One of the applications of this computational technique is possible identification of biological building blocks (amino acids, small peptides, DNA bases) in the interstellar medium (ISM). Identifying small biological molecules in the ISM is very important from the point of view of origin of life. Hybrid (quantum mechanics/molecular mechanics) theoretical techniques will be discussed that may allow to obtain accurate vibrational spectra of biomolecular building blocks and to create a database of spectroscopic signatures that can assist observations of these molecules in space. Another application of the direct computational spectroscopy technique is to help to design and analyze experimental observations of ice surfaces of one of the Jupiter's moons, Europa, that possibly contains hydrated salts. The presence of hydrated salts on the surface can be an indication of a subsurface ocean and the possible existence of life forms inhabiting such an ocean.

Chaban, Galina M.↗
NASA NTRS1999

Magnetic Photon Splitting: The S-Matrix Formulation in the Landau Representation

Calculations of reaction rates for the third-order QED process of photon splitting gamma yields gamma.gamma in strong magnetic fields traditionally have employed either the effective Lagrangian method or variants of Schwinger's proper-time technique. Recently, Mentzel, Berg and Wunner [1] presented an alternative derivation via an S-matrix formulation in the Landau representation. Advantages of such a formulation include the ability to compute rates near pair resonances above pair threshold. This paper presents new developments of the Landau representation formalism as applied to photon splitting, providing significant, advances beyond the work of [1] by summing over the spin quantum numbers of the electron propagators, and analytically integrating over the component of momentum of the intermediate states that is parallel to field. The ensuing tractable expressions for the scattering amplitudes are satisfyingly compact, and of an appearance familiar to S-matrix theory applications. Such developments can facilitate numerical computations of splitting considerably both below and above pair threshold. Specializations to two regimes of interest are obtained, namely the limit of highly supercritical fields and the domain where photon energies are far inferior to that for the threshold of single-photon pair creation. In particular, for the first time the low-frequency amplitudes are simply expressed in terms of the Gamma function, its integral and its derivatives. In addition, the equivalence of the asymptotic forms in these two domains to extant results from effective Lagrangian/proper- time formulations is demonstrated.

Baring, Matthew G.↗
NASA NTRS2022

Energy Landscape, and Structural and Spectroscopic Characterization of Diazirine and Its Cyclic Isomers

Identifying new nitrogenated hydrocarbon molecules in the interstellar medium (ISM) is challenging due to the lack of comprehensive spectroscopic data from experiments. In this computational work, we focus on investigating the structures, relative energies, spectroscopic constants, and energy landscape of the cyclic isomers of diazirine (c-CH2N2) using ab initio quantum chemical methods. Density functional theory (DFT) methods and coupled cluster theory with singles and doubles including perturbative triples [CCSD(T)] and CCSD(T) with the explicitly correlated F12 b correction [CCSD(T)-F12b] were employed for this purpose along with large correlation consistent cc-pVTZ, cc-pVQZ, and cc-pV5Z basis sets. Harmonic vibrational frequencies, infrared vibrational intensities, rotational constants, and dipole moments are reported. An harmonic vibrational fundamentals along with centrifugal distortion constants, and vibration-rotation interaction constants are also reported for all the cyclic isomers. The energies computed with the CCSD(T) and CCSD(T)-F12b methods were extrapolated to the one-particle complete basis set (CBS) limit following a three-point formula. At the CCSD(T)-F12b/CBS level of theory the 3,3H-diazirine (c-CH2N2) is the lowest energy cyclic isomer followed by 1,3H-diazirine, (E)-1,2H-Diazirine, and (Z)-1,2H-diazirine which are 20.1, 47.8, and 51.3kcal mol-1above the 3,3H-Diazirine, respectively. Accurate structures and spectroscopic constants that are reported here could be useful for future identification of these cyclic nitrogenated organic molecules in the interstellar medium or circumstellar disks.

Energy Landscape↗
NASA NTRS1976

Rotational excitation of CO by collisions with He, H, and H2 under conditions in interstellar clouds

Cross sections for rotational excitation of small molecules by low-energy collisions with helium and hydrogen can currently be obtained via accurate numerical solution of the quantum equations that describe both intermolecular forces and collision dynamics. The relevant methods are discussed in some detail and applied to compute excitation rates for carbon monoxide. These calculations also predict collision-induced spectral pressure-broadening constants which are in excellent agreement with available experimental data.

Green, S.↗
NASA NTRS1988

Investigating a hybrid perturbation-Galerkin technique using computer algebra

A two-step hybrid perturbation-Galerkin method is presented for the solution of a variety of differential equations type problems which involve a scalar parameter. The resulting (approximate) solution has the form of a sum where each term consists of the product of two functions. The first function is a function of the independent field variable(s) x, and the second is a function of the parameter lambda. In step one the functions of x are determined by forming a perturbation expansion in lambda. In step two the functions of lambda are determined through the use of the classical Bubnov-Gelerkin method. The resulting hybrid method has the potential of overcoming some of the drawbacks of the perturbation and Bubnov-Galerkin methods applied separately, while combining some of the good features of each. In particular, the results can be useful well beyond the radius of convergence associated with the perturbation expansion. The hybrid method is applied with the aid of computer algebra to a simple two-point boundary value problem where the radius of convergence is finite and to a quantum eigenvalue problem where the radius of convergence is zero. For both problems the hybrid method apparently converges for an infinite range of the parameter lambda. The results obtained from the hybrid method are compared with approximate solutions obtained by other methods, and the applicability of the hybrid method to broader problem areas is discussed.

Andersen, Carl M.↗
NASA NTRS2003

Using Proteins to Build Nanocomputers

How low can we go? This is the question challenging scientists who want to build ever-smaller electronic components. As famed physicist Richard Feynmann said in 1959, 'there is plenty of room at the bottom,' meaning at the atomic or nanometric scale. But even Feynmann could only guess at how we might eventually build things 'down there.' As current lithographic techniques for etching semiconductor circuits rapidly approach their physical limits, scientists are looking for new and less expensive ways to fabricate circuits at infinitesimally small scales. NASA scientists have discovered a new tool that may help accomplish this goal - proteins. The basic building blocks of life may be harnessed to build computers and sensors on the nanoscale. Proteins provide self-assembling structures that can be engineered to build ordered arrays of quantum dots.

Laufenberg, Larry↗