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The Journal of Chemical Physics : Isomorphic classical molecular dynamics model for an excess electron in a supercritical fluid

By Thomas F. Miller

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Book Id: WPLBN0002169503
Format Type: PDF eBook :
File Size: Serial Publication
Reproduction Date: 17 November 2008

Title: The Journal of Chemical Physics : Isomorphic classical molecular dynamics model for an excess electron in a supercritical fluid  
Author: Thomas F. Miller
Volume: Issue : November 2008
Language: English
Subject: Science, Physics, Natural Science
Collections: Periodicals: Journal and Magazine Collection (Contemporary), The Journal of Chemical Physics Collection
Historic
Publication Date:
Publisher: American Institute of Physics

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Miller, T. F. (n.d.). The Journal of Chemical Physics : Isomorphic classical molecular dynamics model for an excess electron in a supercritical fluid. Retrieved from http://community.worldlibrary.net/


Description
Description: 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 βℏ.

 

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