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Spencer, J.

Publications and source records attributed to Spencer, J..

At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

FOB-SH: Fragment orbital-based surface hopping for charge carrier transport in organic and biological molecules and materials

We introduce a fragment orbital-based fewest switches surface hopping method, FOB-SH, designed to efficiently simulate charge carrier transport in strongly fluctuating condensed phase systems such as organic semiconductors and biomolecules. The charge carrier wavefunction is expanded and the electronic Hamiltonian constructed in a set of singly occupied molecular orbitals of the molecular sites that mediate the charge transfer. Diagonal elements of the electronic Hamiltonian (site energies) are obtained from a force field, whereas the off-diagonal or electronic coupling matrix elements are obtained using our recently developed analytic overlap method. We derive a general expression for the exact forces on the adiabatic ground and excited electronic state surfaces from the nuclear gradients of the charge localized electronic states. Applications to electron hole transfer in a model ethylene dimer and through a chain of ten model ethylenes validate our implementation and demonstrate its computational efficiency. On the larger system, we calculate the qualitative behaviour of charge mobility with change in temperature T for different regimes of the intermolecular electronic coupling. For small couplings, FOB-SH predicts a crossover from a thermally activated regime at low temperatures to a band-like transport regime at higher temperatures. For higher electronic couplings, the thermally activated regime disappears and the mobility decreases according to a power law. This is interpreted by a gradual loss in probability for resonance between the sites as the temperature increases. The polaron hopping model solved for the same system gives a qualitatively different result and underestimates the mobility decay at higher temperatures. Taken together, the FOB-SH methodology introduced here shows promise for a realistic investigation of charge carrier transport in complex organic, aqueous, and biological systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1999

Upward Flux of Sublimation from the Surface of Ganymede

Measurements taken by the Galileo plasma instrument when the spacecraft passed Ganymede at an altitude of only 261 km indicated the presence of a supersonic outflow of gas composed solely of H+.

Ganymede geological processes surfaces atmospheres↗
NASA NTRS1999

Active Volcanism on IO: Global Distribution and Variations in Activity

Io's volcanic activity has been monitored by instruments aboard the Galileo spacecraft since June 28, 1996. We present results from observations by the Near-Infrared Mapping Spectrometer (NIM) for the first ten orbits of Galileo, correlate them with results from the Solid State Imaging System (SSI)and from ground-based observations, and compare them to what was known about Io's volcanic activity from observations made during the two Voyager fly-bys in 1979.

near-infrared mapping spectrometry solid state ima↗