Influence of bonded-phase coverage in reversed-phase liquid chromatography via molecular simulation. II. Effects on solute retention

Jake L. Rafferty, J. Ilja Siepmann, Mark R. Schure

Research output: Contribution to journalArticlepeer-review

42 Scopus citations

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 4.2μ mol/m2) 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.

Original languageEnglish (US)
Pages (from-to)20-27
Number of pages8
JournalJournal of Chromatography A
Volume1204
Issue number1
DOIs
StatePublished - Sep 12 2008

Keywords

  • Bonding density
  • Molecular simulation
  • Retention mechanism
  • Reversed-phase liquid chromatography

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