Project abstract for group siderspd

Monte Carlo Modeling of Supercritical Fluid Partitioning

Equilibrium partitioning of analytes between stationary and mobile phases is a fundamental process in supercritical fluid chromatography. These researchers are studying a mobile phase of carbon dioxide modified with a few percent methanol. The stationary phase contains the same fluid plus silylated silica. Pressure and temperature are chosen so that the mobile phase is a homogeneous fluid. The researchers use classical force fields in Monte Carlo simulation. One-phase properties to be calculated are the distribution of solvent molecules and the degree of extension of alkyl-silane ligands near silica in the stationary phase, and the molecular-level nature of solvation of analytes in both the stationary and mobile phases. The main two-phase property to calculate is the analyte partitioning coefficient. The main computable property to compare to experiments is the chromatographic retention factor. Code development and testing and refinement of classical force fields are continuing. 

A bibliography of this group’s publications acknowledging MSI is attached.