Molecular Simulations of Retention in Chromatographic Systems: Use of Biased Monte Carlo Techniques to Access Multiple Time and Length Scales - Multiscale Molecular Methods in Applied Chemistry - page 181

Molecular Simulations of Retention in
Chromatographic Systems: Use of Biased Monte
Carlo Techniques to Access Multiple Time and
Length Scales

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

Abstract The use of configurational-bias Monte Carlo simulations in the Gibbs
ensemble allows for the sampling of phenomena that occur on vastly different time
and length scales. In this review, applications of this simulation approach to probe
retention in gas and reversed-phase liquid chromatographic systems are discussed.
These simulations provide an unprecedented view of the retention processes at the
molecular-level and show excellent agreement with experimental retention data.

Keywords Gas chromatography Molecular simulation Monte Carlo Retention

mechanism Reversed-phase liquid chromatography

Contents
1 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 182
2 Multiscale Monte Carlo Techniques . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . ........................ 183
3 Gas Chromatography . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 185