Computer simulations of interphases and solute transfer in liquid and size exclusion chromatography

Thomas L. Beck, Steven J. Klatte

Research output: Contribution to journalArticlepeer-review

14 Scopus citations

Abstract

This chapter summarizes molecular level modeling of chromatographic interphases. Previous studies are reviewed concerning chain structure and dynamics and solute retention, and new results are presented from computer simulations of liquid chromatographic interphases of C18 chains in contact with three different water/methanol mobile phases. These simulations probe the particle densities and free volume profiles across the interface, solvent orientation passing from bulk into the stationary phase, and dynamical properties of the alkane chains and solvent. Discussion is given of preliminary studies of the partitioning of charged solutes in size exclusion chromatography. Double layer effects are included by numerical solution of the nonlinear Poisson-Boltzmann equation which yields the potential of mean force between the charged dendrimer solute and the like-charged pore.

Original languageEnglish
Pages (from-to)67-81
Number of pages15
JournalACS Symposium Series
Volume748
StatePublished - 2000
Externally publishedYes

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