title: Molecular simulations of retention in chromatographic systems: use of biased Monte Carlo techniques to access multiple time and length scales.
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.
authors: Department of Chemistry and Chemical Theory Center, University of Minnesota, 207 Pleasant Street SE, Minneapolis, MN 55455-0431, USA.
authors: Jake L
authors: JL
authors: Rafferty
authors: J Ilja
authors: JI
authors: Siepmann
authors: Mark R
authors: MR
authors: Schure
mesh_terms: D002849:Chromatography, Gas / Q000379:methods*; D056148:Chromatography, Reverse-Phase / Q000379:methods*; D056004:Molecular Dynamics Simulation; D009010:Monte Carlo Method; D011084:Polycyclic Aromatic Hydrocarbons / Q000032:analysis / Q000737:chemistry*; D013816:Thermodynamics; D013997:Time Factors
chemical_list: D011084:Polycyclic Aromatic Hydrocarbons