Solvation of Perfluorooctane and Octane in Water, Methanol, Acetonitrile and Aqueous Mixtures of Methanol and Acetonitrile
Raymond D. Mountain, Katrice A. Lippa
Molecular dynamics simulations are used to examine the local solvation structure of single octane and perfluorooctane molecules in liquid water, methanol, acetontrile and aqueous mixtures of methanol and acetontirile. The motivation is obtain baseline information about the solvation of perfluorooctane by liquids used as the mobile phase in liquid chromatography and how it differs from the solvation of octane. While octane is uniformly solvated by both water and the second component, prefluorooctane is preferentially solvated by methanol and acetonitrile over water when the solvent is a mixture.
acetonitrile, methanol, molecular dynamics, octain, perfluorooctance, solvation, water
and Lippa, K.
Solvation of Perfluorooctane and Octane in Water, Methanol, Acetonitrile and Aqueous Mixtures of Methanol and Acetonitrile, Journal of Physical Chemistry B, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=832011
(Accessed November 28, 2023)