Microscopic density fluctuations and solvation in polymeric fluids

Garde, Shekhar; Khare, Rajesh; Hummer, Gerhard

doi:10.1063/1.480705

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Microscopic density fluctuations and solvation in polymeric fluids

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Garde, S., Khare, R., & Hummer, G. (2000). Microscopic density fluctuations and solvation in polymeric fluids. The Journal of Chemical Physics, 112(3), 1574-1578. doi:10.1063/1.480705.

Cite as: https://hdl.handle.net/21.11116/0000-0009-05F6-C

Abstract

The information theory approach is used to study molecular-scale density fluctuations and solvation of hard-core molecules in a condensed polymeric system, supported by extensive computer simulations. In contrast to simple liquids, it is found that the bond connectivity in polymers leads to non-Gaussian density fluctuations in molecular volumes. We define “renormalized” polymers with a reduced number of monomers of increased effective size. This reduces correlations between monomers and simplifies the effective density fluctuations. Chemical potentials of hard-core solutes in polyethylene can then be calculated accurately using information theory.