Isomorphic classical molecular dynamics model for an excess electronin a supercritical fluid

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Ring polymer molecular dynamics (RPMD) is used to directly simulate the dynamics of an excess electron in a supercritical fluid over a broad range of densities. The accuracy of the RPMD model is tested against numerically exact path integral statistics through the use of analytical continuation techniques. At low fluid densities, the RPMD model substantially underestimates the contribution of delocalized states to the dynamics of the excess electron. However, with increasing solvent density, the RPMD model improves, nearly satisfying analytical continuation constraints at densities approaching those of typical liquids. In the high density regime, quantum dispersion substantially decreases the self-diffusion ... continued below

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Miller III, Thomas F. August 4, 2008.

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Ring polymer molecular dynamics (RPMD) is used to directly simulate the dynamics of an excess electron in a supercritical fluid over a broad range of densities. The accuracy of the RPMD model is tested against numerically exact path integral statistics through the use of analytical continuation techniques. At low fluid densities, the RPMD model substantially underestimates the contribution of delocalized states to the dynamics of the excess electron. However, with increasing solvent density, the RPMD model improves, nearly satisfying analytical continuation constraints at densities approaching those of typical liquids. In the high density regime, quantum dispersion substantially decreases the self-diffusion of the solvated electron. In this regime where the dynamics of the electron is strongly coupled to the dynamics of the atoms in the fluid, trajectories that can reveal diffusive motion of the electron are long in comparison to {beta}{h_bar}.

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  • Journal Name: THE JOURNAL OF CHEMICAL PHYSICS; Journal Volume: 129; Journal Issue: 194502

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  • Report No.: LBNL-1653E
  • Grant Number: DE-AC02-05CH11231
  • Office of Scientific & Technical Information Report Number: 950849
  • Archival Resource Key: ark:/67531/metadc928036

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  • August 4, 2008

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  • Nov. 13, 2016, 7:26 p.m.

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  • Nov. 18, 2016, 2:49 p.m.

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Miller III, Thomas F. Isomorphic classical molecular dynamics model for an excess electronin a supercritical fluid, article, August 4, 2008; Berkeley, California. (digital.library.unt.edu/ark:/67531/metadc928036/: accessed November 18, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.