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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.↗

Direct solar pumping of semiconductor lasers: A feasibility study

The primary goals of the feasibility study are the following: (1) to provide a preliminary assessment of the feasibility of pumping semiconductor lasers in space directly focused sunlight; and (2) to identify semiconductor laser structures expected to operate at the lowest possible focusing intensities. It should be emphasized that the structures under consideration would provide direct optical-to-optical conversion of sunlight into laser light in a single crystal, in contrast to a configuration consisting of a solar cell or battery electrically pumping a current injection laser. With external modulation, such lasers may prove to be efficient sources for intersatellite communications. We proposed to develop a theoretical model of semiconductor quantum-well lasers photopumped by a broadband source, test it against existing experimental data where possible, and apply it to estimating solar pumping requirements and identifying optimum structures for operation for operation at low pump intensities. This report outlines our progress toward these goals. Discussion of several technical details are left to the attached summary abstract.

Anderson, Neal G.↗

Slotted quantum well sensor

Quantum-well sensors having an array of spatially separated quantum-well columns formed on a substrate. A grating can be formed increase the coupling efficiency.

Gunapala, Sarath D.↗

Pseudomorphic Single-Quantum-Well Lasers Emit At 980 Nm

Narrow-stripe semiconductor lasers emitting at 980 nm include pseudomorphic In0.2Ga0.8As/GaAs/AlxGa1-xAs graded-index-of-refraction, separate-confinement-heterostructure single quantum well(GRINSCH SQW) with overlaid ridge waveguide. 980 nm chosen as one that yields most efficient pumping because there is no absorption in excited states at this wavelength. Suitable for pumping Er(Sup3+)-doped optical-fiber amplifiers in optical-fiber communication systems and optical phased-array ranging systems.

Larsson, Anders↗

Direct time integration of Maxwell's equations in nonlinear dispersive media for propagation and scattering of femtosecond electromagnetic solitons

The initial results for femtosecond electromagnetic soliton propagation and collision obtained from first principles, i.e., by a direct time integration of Maxwell's equations are reported. The time integration efficiently implements linear and nonlinear convolutions for the electric polarization and can take into account such quantum effects as Kerr and Raman interactions. The present approach is robust and should permit the modeling of 2D and 3D optical soliton propagation, scattering, and switching from the full-vector Maxwell's equations.

Goorjian, Peter M.↗

Appendix: Limits on the use of heterodyning and amplification in optical interferometry

The development of optical fibers, lasers, and mixers at optical frequencies has offered the hope that active methods can contribute to optical interferometry. Heterodyning, in particular, looks attractive, even though bandwidths are narrower than one would like at present; one might expect this limitation to lessen as technology develops. That expectation, unfortunately, is not likely to benefit interferometry at optical wavelengths because of the intervention of quantum mechanics and the second law of thermodynamics, as Burke (1985a) pointed out. So much 'second quantization' noise is generated that only at infrared frequencies, somewhere in the 10-100 micron range, can one look forward to heterodyning in any realistic sense. The reason is easily understood. Every amplifier, in the quantum limit, works by stimulated emission, even though this basic truth is not obvious at radio frequencies. This means that there must be spontaneous emission occurring within every amplifier, and Strandberg (1957) showed that this implied a limiting noise temperature, T sub N = h nu/k, for any amplifier. Burke (1969) used this result to demonstrate that, if it were not for this quantum noise, the VLBI method would allow one to tell which slit a photon went through before forming an interference pattern, thus violating basic tenants of quantum mechanics. In essence, the second quantization condition Delta N Delta phi greater than or = 1 saves one from paradox. One can state the conclusion simply: any amplifier produces approximately one photon per Hertz of bandwidth. In optical interferometry, one will certainly want bandwidth in the 10(exp 12) to 10(exp 14) Hz range, and that implies an intolerable cacophony of noise photons. Only at infrared frequencies can one tolerate the quantum noise, where the natural noise background may be high and the mixers are not as efficient as one would hope for. The crossover at present is about 10 or 20 microns, but the boundary will shift to longer wavelengths as noise performance improves. One might guess that ultimately a wavelength of about 100 microns will mark the limit of useful amplification and heterodyning in astronomical aperture synthesis interferometry.

Burke, Bernard F.↗

Direct solar pumping of semiconductor lasers: A feasibility study

This report describes results of NASA Grant NAG-1-1148, entitled Direct Solar Pumping of Semiconductor Lasers: A Feasibility Study. The goals of this study were to provide a preliminary assessment of the feasibility of pumping semiconductor lasers in space with directly focused sunlight and to identify semiconductor laser structures expected to operate at the lowest possible focusing intensities. It should be emphasized that the structures under consideration would provide direct optical-to-optical conversion of sunlight into laser light in a single crystal, in contrast to a configuration consisting of a solar cell or storage battery electrically pumping a current injection laser. With external modulation, such lasers could perhaps be efficient sources for intersatellite communications. We proposed specifically to develop a theoretical model of semiconductor quantum-well lasers photopumped by a broadband source, test it against existing experimental data where possible, and apply it to estimating solar pumping requirements and identifying optimum structures for operation at low pump intensities. These tasks have been accomplished, as described in this report of our completed project. The report is organized as follows: Some general considerations relevant to the solar-pumped semiconductor laser problem are discussed in Section 2, and the types of structures chosen for specific investigation are described. The details of the laser model we developed for this work are then outlined in Section 3. In Section 4, results of our study are presented, including designs for optimum lattice-matched and strained-layer solar-pumped quantum-well lasers and threshold pumping estimates for these structures. It was hoped at the outset of this work that structures could be identified which could be expected to operate continuously at solar photoexcitation intensities of several thousand suns, and this indeed turned out to be the case as described in this section. Our project is summarized in Section 5, and information on publications resulting from this work is provided in Section 6.

Anderson, Neal G.↗

Barrier potential design criteria in multiple-quantum-well-based solar-cell structures

The barrier potential design criteria in multiple-quantum-well (MQW)-based solar-cell structures is reported for the purpose of achieving maximum efficiency. The time-dependent short-circuit current density at the collector side of various MQW solar-cell structures under resonant condition was numerically calculated using the time-dependent Schroedinger equation. The energy efficiency of solar cells based on the InAs/Ga(y)In(1-y)As and GaAs/Al(x)Ga(1-x)As MQW structues were compared when carriers are excited at a particular solar-energy band. Using InAs/Ga(y)In(1-y)As MQW structures it is found that a maximum energy efficiency can be achieved if the structure is designed with barrier potential of about 450 meV. The efficiency is found to decline linearly as the barrier potential increases for GaAs/Al(x)Ga(1-x)As MQW-structure-based solar cells.

Mohaidat, Jihad M.↗

The attenuation of gamma-ray emission in strongly-magnetized pulsars

Gamma rays from pulsars can be efficiently attenuated in their magnetospheres via the mechanism of single photon pair production and the exotic quantum electrodynamics (QED) process of photon splitting. The modeling of strongly magnetized gamma ray pulsars focusing on the escape or attenuation of photons emitted near the pole at the neutron star surface in dipole fields in a Schwarzschild metric is considered. It was found that pair production and splitting totally inhibit emission above a value of between 10 and 30 MeV in PSR 1509-58 whose surface field is inferred as being high. The principle predictions of the attenuation analysis are reviewed and the observational diagnostic capabilities of the model are considered. The diagnostics include the energy of the gamma ray turnover and the spectral polarization, which constrain the estimated polar cap size and field strength and can determine the relative strength of splitting and pair creation.

Baring, Matthew G.↗

Numerical Simulations of Self-Focused Pulses Using the Nonlinear Maxwell Equations

This paper will present results in computational nonlinear optics. An algorithm will be described that solves the full vector nonlinear Maxwell's equations exactly without the approximations that are currently made. Present methods solve a reduced scalar wave equation, namely the nonlinear Schrodinger equation, and neglect the optical carrier. Also, results will be shown of calculations of 2-D electromagnetic nonlinear waves computed by directly integrating in time the nonlinear vector Maxwell's equations. The results will include simulations of 'light bullet' like pulses. Here diffraction and dispersion will be counteracted by nonlinear effects. The time integration efficiently implements linear and nonlinear convolutions for the electric polarization, and can take into account such quantum effects as Kerr and Raman interactions. The present approach is robust and should permit modeling 2-D and 3-D optical soliton propagation, scattering, and switching directly from the full-vector Maxwell's equations. Abstract of a proposed paper for presentation at the meeting NONLINEAR OPTICS: Materials, Fundamentals, and Applications, Hyatt Regency Waikaloa, Waikaloa, Hawaii, July 24-29, 1994, Cosponsored by IEEE/Lasers and Electro-Optics Society and Optical Society of America

Goorjian, Peter M.↗

Numerical Simulations of Light Bullets, Using the Full Vector, Time Dependent, Nonlinear Maxwell Equations

This paper will present results in computational nonlinear optics. An algorithm will be described that solves the full vector nonlinear Maxwell's equations exactly without the approximations that are currently made. Present methods solve a reduced scalar wave equation, namely the nonlinear Schrodinger equation, and neglect the optical carrier. Also, results will be shown of calculations of 2-D electromagnetic nonlinear waves computed by directly integrating in time the nonlinear vector Maxwell's equations. The results will include simulations of 'light bullet' like pulses. Here diffraction and dispersion will be counteracted by nonlinear effects. The time integration efficiently implements linear and nonlinear convolutions for the electric polarization, and can take into account such quantum effects as Kerr and Raman interactions. The present approach is robust and should permit modeling 2-D and 3-D optical soliton propagation, scattering, and switching directly from the full-vector Maxwell's equations.

Goorjian, Peter M.↗

Numerical Simulations of Light Bullets, Using The Full Vector, Time Dependent, Nonlinear Maxwell Equations

This paper will present results in computational nonlinear optics. An algorithm will be described that solves the full vector nonlinear Maxwell's equations exactly without the approximations that we currently made. Present methods solve a reduced scalar wave equation, namely the nonlinear Schrodinger equation, and neglect the optical carrier. Also, results will be shown of calculations of 2-D electromagnetic nonlinear waves computed by directly integrating in time the nonlinear vector Maxwell's equations. The results will include simulations of 'light bullet' like pulses. Here diffraction and dispersion will be counteracted by nonlinear effects. The time integration efficiently implements linear and nonlinear convolutions for the electric polarization, and can take into account such quantum effects as Karr and Raman interactions. The present approach is robust and should permit modeling 2-D and 3-D optical soliton propagation, scattering, and switching directly from the full-vector Maxwell's equations.

Goorjian, Peter M.↗

Numerical Simulations of Light Bullets, Using The Full Vector, Time Dependent, Nonlinear Maxwell Equations

This paper will present results in computational nonlinear optics. An algorithm will be described that solves the full vector nonlinear Maxwell's equations exactly without the approximations that are currently made. Present methods solve a reduced scalar wave equation, namely the nonlinear Schrodinger equation, and neglect the optical carrier. Also, results will be shown of calculations of 2-D electromagnetic nonlinear waves computed by directly integrating in time the nonlinear vector Maxwell's equations. The results will include simulations of 'light bullet' like pulses. Here diffraction and dispersion will be counteracted by nonlinear effects. The time integration efficiently implements linear and nonlinear convolutions for the electric polarization, and can take into account such quantum effects as Kerr and Raman interactions. The present approach is robust and should permit modeling 2-D and 3-D optical soliton propagation, scattering, and switching directly from the full-vector Maxwell's equations.

Goorjian, Peter M.↗

Relative quantum yield for the production of O-atom and S-atom from the photodissociation of OCS in the vacuum UV

The relative efficiencies for two dissociative channels in the vacuum UV photolysis of carbonyl sulphide have been determined using the flash photolysis-resonance fluorescence technique to measure initial yields of atomic oxygen and atomic sulphur. At wavelengths above 105 nm, the dissociation of OCS to form atomic sulphur exceeded that for the formation of atomic oxygen to such an extent that only an upper limit could be placed on the minor process. In addition, the flash photo-excitation of carbonyl sulphide produced a long-lived spontaneous emission in the UV and vacuum UV that might be due to molecular fluorescence from OCS.

Klemm, R. B.↗

Direct time integration of Maxwell's equations in two-dimensional dielectric waveguides for propagation and scattering of femtosecond electromagnetic solitons

We present what are to our knowledge first-time calculations from vector nonlinear Maxwell's equations of femtosecond soliton propagation and scattering, including carrier waves, in two-dimensional dielectric waveguides. The time integration efficiently implements linear and nonlinear convolutions for the electric polarization, and the nonlinear convolution accounts for two quantum effects, the Kerr and Raman interactions. By retaining the optical carrier, the new method solves for fundamental quantities - optical electric and magnetic fields in space and time - rather than a nonphysical envelope function. It has the potential to provide an unprecedented two- and three-dimensional modeling capability for millimeter-scale integrated-optical circuits with submicrometer engineered inhomogeneities.

Joseph, Rose M.↗

Kuang's Semi-Classical Formalism for Calculating Electron Capture Cross Sections: A Space- Physics Application

Accurate estimates of electroncapture cross sections at energies relevant to the modeling of the transport, acceleration, and interaction of energetic neutral atoms (ENA) in space (approximately few MeV per nucleon) and especially for multi-electron ions must rely on detailed, but computationally expensive, quantum-mechanical description of the collision process. Kuang's semi-classical approach is an elegant and efficient way to arrive at these estimates. Motivated by ENA modeling efforts for apace applications, we shall briefly present this approach along with sample applications and report on current progress.

Barghouty, A. F.↗

Biosynthetic Porphyrins and the Origin of Photosynthesis

Since the prebiotic atmosphere was anaerobic, if not reducing, a useful function of primordial photosynthesis would have been to photooxidize reduced substrates such as Fe(+2), S(-2) or reduced organic molecules and to emit hydrogen. Experiments have shown that the early biogenic pigments uroporphyrin and coproporphyrin do photooxidize organic compounds and emit hydrogen in the presence of a platinum catalyst. These experiments were carried out in dilute aqueous solution near neutral pH under anaerobic atmosphere, and quantum yields near 10-2 were obtained. Thus relevant prebiotic conditions were maintained. Rather then to further optimize conditions, attempts were made to replace the platinum catalyst by a more prebiotically suitable catalyst. Trials with an Fe4S4(SR)4 cluster, in analogy to the present hydrogenase and nitrogenase, were not successful. However, experiments using cobalt complexes to catalyze the formation of hydrogen are promising. In analogy with biological photosynthetic systems which group pigments, electron transfer molecules and enzymes in clusters for efficiency, it was found that binding the biogenic porphyrins to the polyvinyl alcohol used to support the platinum catalyst did increase the quantum yield of the reaction. It was also found that ultraviolet light can serve to photo-oxidize porphyrinogens to porphyrins under anaerobic conditions. Thus the formation of the colorless porphyriogens by the extraordinarily simple biosynthetic pathway would not be a problem because of the prevalence of UV light in the prebiotic, anoxic atmosphere.

David Mauzerall↗

Nanostructured Materials Development for Space Power

There have been many recent advances in the use of nanostructured materials for space power applications. In particular, the use of high purity single wall nanotubes holds promise for a variety of generation and storage devices including: thin film lithium ion batteries, microelectronic proton exchange membrane (PEM) fuel cells, polymeric thin film solar cells, and thermionic power supplies is presented. Semiconducting quantum dots alone and in conjunction with carbon nanotubes are also being investigated for possible use in high efficiency photovoltaic solar cells. This paper will review some of the work being done at RIT in conjunction with the NASA Glenn Research Center to utilize nanomaterials in space power devices.

Raffaelle, Ryne P.↗