title: Influence of bonded-phase coverage in reversed-phase liquid chromatography via molecular simulation II. Effects on solute retention.
abstract: Particle-based Monte Carlo simulations were employed to examine the molecular-level effects of bonding density on the retention of alkane and alcohol solutes in reversed-phase liquid chromatography. The simulations utilized octadecylsilane stationary phases with various bonding densities (1.6, 2.3, 2.9, 3.5, and 4.2 micromol/m(2)) in contact with a water/methanol mobile phase. In agreement with experiment, the distribution coefficient for solute transfer from mobile to stationary phase initially increases then reaches a maximum with increasing bonding density. A molecular-level analysis of the solute positional and orientational distributions shows that the stationary phase contains heterogeneous regions and the heterogeneity increases with increasing bonding density.
authors.affiliation: Department of Chemistry, University of Minnesota, 207 Pleasant Street SE, Minneapolis, MN 55455-0431, USA.
authors.forename: Jake L
authors.initials: JL
authors.lastname: Rafferty
authors.forename: J Ilja
authors.initials: JI
authors.lastname: Siepmann
authors.forename: Mark R
authors.initials: MR
authors.lastname: Schure
mesh_terms: D002853:Chromatography, Liquid / Q000295:instrumentation*; D008958:Models, Molecular; D009010:Monte Carlo Method