| The dissertation is focused on molecular simulation studies of retention processes for a range of chromatographic systems. Following up on a brief outline of the motivation for this investigation and of general aspects of the Monte Carlo method, the development of a new configurational-bias Monte Carlo algorithm for cyclic and polymeric molecules in condensed phases and of a new transferable force field for arenes are described in detail.; Thereafter, the application of advanced Monte Carlo techniques and transferable force field to chromatographic systems is demonstrated. Particular emphasis is given to (a) the retention of benzene, toluene, and three xylene isomers in gas-liquid chromatography, (b) the temperature dependence of the relative retention of linear alkane cyclic arene solutes, (c) the influence of orientational alignment of a octadecane phase on the retention of alkanes and arenes, (d) the importance of concurrent adsorption at the gas-liquid interface on retention in a non-polar gas-liquid chromatographic system, (e) the influence of analyte overloading on retention in a squalane retentive phase; (f) the effect of organic modifiers on the partitioning between an aqueous phase and a n-hexadecane phase, and (g) the temperature dependence on thermodynamic transfer properties for gas-liquid partitioning. |
