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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 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1994

Quantum state transfer in double-quantum-well devices

A Monte Carlo simulation of double-quantum-well (DQW) devices is presented in view of analyzing the quantum state transfer (QST) effect. Different structures, based on the AlGaAs/GaAs system, were simulated at 77 and 300 K and optimized in terms of electron transfer and device speed. The analysis revealed the dominant role of the impurity scattering for the QST. Different approaches were used for the optimization of QST devices and basic physical limitations were found in the electron transfer between the QWs. The maximum transfer of electrons from a high to a low mobility well was at best 20%. Negative differential resistance is hampered by the almost linear rather than threshold dependent relation of electron transfer on electric field. By optimizing the doping profile the operation frequency limit could be extended to 260 GHz.

Jakumeit, Jurgen↗
NASA NTRS1976

Vibration-translation energy transfer in vibrationally excited diatomic molecules

A semiclassical collision model is applied to the study of energy transfer rates between a vibrationally excited diatomic molecule and a structureless atom. The molecule is modeled as an anharmonic oscillator with a multitude of dynamically coupled vibrational states. Three main aspects in the prediction of vibrational energy transfer rates are considered. The applicability of the semiclassical model to an anharmonic oscillator is first evaluated for collinear encounters. Second, the collinear semiclassical model is applied to obtain numerical predictions of the vibrational energy transfer rate dependence on the initial vibrational state quantum number. Thermally averaged vibration-translation rate coefficients are predicted and compared with CO-He experimental values for both ground and excited initial states. The numerical model is also used as a basis for evaluating several less complete but analytic models. Third, the role of rational motion in the dynamics of vibrational energy transfer is examined. A three-dimensional semiclassical collision model is constructed with coupled rotational motion included. Energy transfer within the molecule is shown to be dominated by vibration-rotation transitions with small changes in angular momentum. The rates of vibrational energy transfer in molecules with rational frequencies that are very small in comparison to their vibrational frequency are shown to be adequately treated by the preceding collinear models.

Mckenzie, R. L.↗
NASA NTRSDate not supplied

An Ongoing Quantum Chemistry Study of Molecules with Potential for Molecular Quantum Communications Using Density Functional Theory (DFT) and Other Techniques

Molecular quantum communications (the term here being used to define the transfer of information using the movement of quantum states between molecules or between molecules and a sensing environment that can be queried) can be achieved with a wide range of phenomena. Although there are excellent materials databases such as the Open Quantum Materials Database (http://oqmd.org/analysis/gclp/) and the Materials Project (https://materialsproject.org/), there is no centralized database of materials correlated to their quantum communications possibilities.

Harry Shaw↗
NASA NTRS1974

Convective heat transfer to low-temperature fluids

Research into forced and natural convection processes in low-temperature (cryogenic) fluids is reviewed with primary emphasis on forced convection. Boundaries of the near-critical region are defined, fluid properties near the critical state are discussed, and heat-transfer processes around the critical point are described. The thermodynamics of the critical point is analyzed together with transport properties of a near-critical fluid, and the quantum states of low-temperature molecular hydrogen (para and ortho) are discussed. Experimental work on heat transfer in free, natural, and forced convection systems is briefly summarized. Graham's (1969) penetration model for near-critical fluids is outlined, near-critical heat transfer is discussed in relation to conventional geometric effects, and the effects of curvature on the properties of near-critical hydrogen are noted. Theoretical considerations in free and forced convection are examined.

Graham, R. W.↗
NASA NTRS1992

Experimental and theoretical studies of the He(2+)-He system - Differential cross sections for direct, single-, and double-charge-transfer scattering at keV energies

Measurements and calculations of differential cross sections for direct scattering, single-charge transfer, and double-charge transfer in collisions of 1.5-, 2.0-, 6.0-, and 10.0-keV (He-3)2+ with an He-4 target are reported. The measurements cover laboratory scattering angles below 1.5 deg with an angular resolution of about 0.03 deg. A quantum-mechanical molecular-state representation is employed in the calculations; in the case of single-charge transfer a two-state close-coupling calculation is carried out taking into account electron-translation effects. The theoretical calculations agree well with the experimental results for direct scattering and double-charge transfer. The present calculation identifies the origins of oscillatory structures observed in the differential cross sections.

Gao, R. S.↗
NASA NTRS2010

Repetitive Interrogation of 2-Level Quantum Systems

Trapped ion clocks derive information from a reference atomic transition by repetitive interrogations of the same quantum system, either a single ion or ionized gas of many millions of ions. Atomic beam frequency standards, by contrast, measure reference atomic transitions in a continuously replenished "flow through" configuration where initial ensemble atomic coherence is zero. We will describe some issues and problems that can arise when atomic state selection and preparation of the quantum atomic system is not completed, that is, optical pumping has not fully relaxed the coherence and also not fully transferred atoms to the initial state. We present a simple two-level density matrix analysis showing how frequency shifts during the state-selection process can cause frequency shifts of the measured clock transition. Such considerations are very important when a low intensity lamp light source is used for state selection, where there is relatively weak relaxation and re-pumping of ions to an initial state and much weaker 'environmental' relaxation of the atomic coherence set-up in the atomic sample.

Rabi interrogation↗
NASA NTRS1992

The low-energy, charge-transfer excited states of 4-amino-4-prime-nitrodiphenyl sulfide

Absorption and emission spectra of 4-amino-4-prime-nitrodiphenyl sulfide in polar and nonpolar solvents were used to characterize and assign the low-energy excited states of the molecule. Fluorescence-excitation anisotropy spectra and fluorescence quantum yields were also used to characterize the photophysics of these states. The lowest-energy fluorescent singlet state was determined to be an intramolecular charge transfer (ICT) state involving transfer of a full electron charge from the amino to the nitro group yielding a dipole moment of about 50 D. A low-energy, intense absorption band is assigned as a transition to a different ICT state involving a partial electron charge transfer from sulfur to the nitro group.

O'Connor, Donald B.↗
NASA NTRSDate not supplied

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 NTRS1975

A new approach to radiative transfer theory using Jones's vectors. I Fundamentals

Radiative transfer of partially polarized radiation in an anisotropically scattering, inhomogeneous atmosphere containing an arbitrary polydispersion of particles is described using Jones's (1941) amplitude vectors and matrices. This approach exploits the close analogy between the quantum-mechanical states of spin 1/2 systems and the polarization states of electromagnetic radiation described by Jones's vector. The complete equivalence between the transport equation for Jones's vectors and the classical radiative-transfer equation for Stokes's intensity vectors is demonstrated in two independent ways after deriving the transport equations for the polarization coherency matrices and for the quaternions corresponding to the Jones's vectors. A compact-operator formulation of the theory is provided and used to derive the necessary equations for both a local and a global description of the transport of Jones's vectors. The integro-differential equations for the amplitude reflection and transmission matrices are derived and related to the usual corresponding equations.

Fymat, A. L.↗
NASA NTRS1974

CO2 photodissociation and vibrational excitation in the planetary atmospheres

The principal subjects of investigation were the determination of the CO2 photodissociation quantum yields at the wavelengths from 1200 A to 1500 A, and the efficiency of electronic-to-vibrational energy transfer in the systems 0(1D) + CO, N2, CO2 yields 0(3P) + CO N2, CO2 vibrational energies. Measurements on the photodissociation quantum yield of CO2 in the 1200-1500 A region show that it is wavelength dependent, and for the six atomic line sources used, the quantum yield varied from 0.2 to 0.8. The data appear to fit the interpretation of stable CO2 bound states mixed with repulsive or predissociating states, since the low quantum yields coincide with the maximum structure in the CO2 absorption spectrum. The first reliable measurements were made on the efficiency of electronic-to-vibrational energy transfer in the systems 0(1D)-CO and 0(1D)-N2, using a uv resonance fluorescence technique. The 0(1D)-CO2 interaction was investigated by infrared techniques.

Slanger, T. G.↗
NASA NTRS1975

Vibration-translation energy transfer in anharmonic diatomic molecules. I - A comparative evaluation of the semiclassical approximation

The semiclassical approximation (quantum oscillator, classical path) is applied to anharmonic diatomic oscillators in excited initial states. Multistate numerical solutions giving the vibrational transition probabilities for collinear collisions with an inert atom are compared with equivalent, exact quantum-mechanical calculations. Several symmetrization methods are shown to correlate accurately the predictions of both theories for all initial states, transitions, and molecular types tested, but only if coupling of the oscillator motion and the classical trajectory of the incident particle is considered. In anharmonic heteronuclear molecules, the customary semiclassical method of computing the classical trajectory independently leads to transition probabilities with anomalous low-energy resonances. Proper accounting of the effects of oscillator compression and recoil on the incident particle trajectory removes the anomalies and restores the applicability of the semiclassical approximation.

Mckenzie, R. L.↗
NASA NTRS2012

Methods, systems, and apparatus for storage, transfer and/or control of information via matter wave dynamics

Methods, systems and apparatus for generating atomic traps, and for storing, controlling and transferring information between first and second spatially separated phase-coherent objects, or using a single phase-coherent object. For plural objects, both phase-coherent objects have a macroscopic occupation of a particular quantum state by identical bosons or identical BCS-paired fermions. The information may be optical information, and the phase-coherent object(s) may be Bose-Einstein condensates, superfluids, or superconductors. The information is stored in the first phase-coherent object at a first storage time and recovered from the second phase-coherent object, or the same first phase-coherent object, at a second revival time. In one example, an integrated silicon wafer-based optical buffer includes an electrolytic atom source to provide the phase-coherent object(s), a nanoscale atomic trap for the phase-coherent object(s), and semiconductor-based optical sources to cool the phase-coherent object(s) and provide coupling fields for storage and transfer of optical information.

Vestergaard Hau, Lene↗
NASA NTRS1975

Vibration-translation energy transfer in anharmonic diatomic molecules. 2: The vibrational quantum number dependence

A semiclassical model of the inelastic collision between a vibrationally excited anharmonic oscillator and a structureless atom was used to predict the variation of thermally averaged vibration-translation rate coefficients with temperature and initial-state quantum number. Multiple oscillator states were included in a numerical solution for collinear encounters. The results are compared with CO-He experimental values for both ground and excited initial states using several simplified forms of the interaction potential. The numerical model was also used as a basis for evaluating several less complete but analytic models. Two computationally simple analytic approximations were found that successfully reproduced the numerical rate coefficients for a wide range of molecular properties and collision partners. Their limitations were also identified. The relative rates of multiple-quantum transitions from excited states were evaluated for several molecular types.

Mckenzie, R. L.↗
NASA NTRS1976

Vibration-translation energy transfer in anharmonic diatomic molecules. II - The vibrational quantum-number dependence

A semiclassical model of the inelastic collision between a vibrationally excited anharmonic oscillator and a structureless atom is used to predict the variation of thermally averaged vibrational-translational rate coefficients with temperature and initial-state quantum number. Multiple oscillator states are included in a numerical solution for collinear encounters. The results are compared with CO-He experimental values for both ground and excited initial states using several simplified forms of the interaction potential. The numerical model is also used as a basis for evaluating several less complete, but analytic, models. Two computationally simple analytic approximations are found that successfully reproduce the numerical rate coefficients for a wide range of molecular properties and collision partners. Their limitations are identified, and the relative rates of multiple-quantum transitions from excited states are evaluated for several molecular types.

Mckenzie, R. L.↗
NASA NTRS1985

Direct observation of the excited-state proton transfer and decay kinetics of internally hydrogen-bonded photostabilizers in copolymer films

The excited-state dynamics of a 2-hydroxyphenylbenzotriazole (HPB) photostabilizer copolymerized with polystyrene are reported. HPB fluorescence from these copolymer films is observed at approximately 630 nm, characteristic of the proton-transferred excited state of HPB, and it has a risetime of less than 10 ps and a decay time of 28 + or - 4 ps at room temperature. Measurement of the relative fluorescence quantum yield as a function of temperature gives the activation energy for nonradiative decay of this state to be E/hc = 259 + or 25/cm.

Oconnor, D. B.↗
NASA NTRS1985

Identification and properties of molecular systems of potential use in solar-pumped lasers

The concepts and computational tools of theortical chemistry are used to investigate molecular properties needed in direct solar-pumped lasers. Compounds of the type RR'CXY, with R and R' organic groups, and X and Y halide atoms were identified as likely candidates because of their highly enhanced absorption coefficients over compounds with a single halide atom. The use of a combination of vibrational excitation followed by electronic excitation to enhance quantum yields at certain wavelengths is indicated. A self-consistent eikonal approximation to state-to-state transitions was tested for CH3I and is useful for other problems involving electronic energy and charge transfer. An approach to calculate potential energy surfaces and transition dipoles was developed which is based on the generation of eigenstates of the nonrelativisitc Hamiltonian followed by incorporation of the spin-orbit coupling by configuration interaction.

Micha, D. A.↗
NASA NTRS2004

Arylethynyl Substituted 9,lO-Anthraquinones: Tunable Stokes Shifts by Substitution and Solvent Polarity

2-Arylethynyl- and 2,6- and 2,7-diarylethynyl-substituted 9,lO-anthraquinones were synthesized via Sonogashira coupling reactions of 2-bromo-, 2,6-dibromo-, and 2,7-dibromo-9,10- anthraquinone with para-substituted phenylacetylenes. While the redox properties of those compounds are almost insensitive to substitution, their absorption maxima are linearly related to the Hammett constants with different slopes for electron donors and electron acceptors. ABI compounds are photoluminescent both in solution (quantum yields of emission <= 6 %), and as solids. The emission spectra have the characteristics of charge-transfer bands with large Stokes shifts (100-250 nm). The charge-transfer character of the emitting state is supported by large dipole moment differences between the ground and the excited state as concluded on the basis of molecular modeling and Lippert-Mataga correlations of the Stokes shifts with solvent polarity. Maximum Stokes shifts are attained by both electron-donating and -withdrawing groups. This is explained by a destabilization of the HOMO by electron donors and a stabilization of the LUMO by electron acceptors. X-ray crystallographic analysis of, for example, 2,7-bisphenylethynfl- 9,lO-anthraquinone reveals a monoclinic P21In space group and no indication for pi-overlap that would promote quenching, thus explaining emission from the solid state. Representative reduced forms of the title compounds were isolated as stable acetates of the corresponding dihydrs-9,10- anthraquinones. The emission of these compounds is blue-shifted relative to the parent oxidized forms and is attributed to internal transitions in the dihydro-9,lO-anthraquinone core.

Yang, Jinhua↗