Molecular dynamics studies of the effects of chain branching on the properties of confined alkanes

Jee Ching Wang; Kristen A. Fichthorn

doi:10.1063/1.1419258

Molecular dynamics studies of the effects of chain branching on the properties of confined alkanes

Jee Ching Wang, Kristen A. Fichthorn

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28 Scopus citations

Abstract

A new NAPT simulation approach was developed. MD simulations of confined n-decane and 2,2-dimethyloctane were performed using this approach to probe the influence of chain branching on solvation forces and diffusion. In general, significant results were obtained.

Original language	English (US)
Pages (from-to)	410-417
Number of pages	8
Journal	Journal of Chemical Physics
Volume	116
Issue number	1
DOIs	https://doi.org/10.1063/1.1419258
State	Published - Jan 1 2002

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1419258

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title = "Molecular dynamics studies of the effects of chain branching on the properties of confined alkanes",

abstract = "A new NAPT simulation approach was developed. MD simulations of confined n-decane and 2,2-dimethyloctane were performed using this approach to probe the influence of chain branching on solvation forces and diffusion. In general, significant results were obtained.",

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Molecular dynamics studies of the effects of chain branching on the properties of confined alkanes

Abstract

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