DescriptionMolecular-scale interaction between mobile and stationary phases as they relate to supercritical fluid chromatography (SFC) is modeled with hybrid Monte Carlo methods. Carbon dioxide is the main component of the mobile phase in SFC, which typically operates above the critical point. Simulations use seven mole percent methanol in the mobile phase. The objective of the proposed work is understanding the interaction between mobile-phase molecules and the alkylsilane-coated silica stationary phase. The computational method is Monte Carlo simulation. Hybrid molecular dynamics moves explore conformations of eighteen-carbon alkylsilane chains bonded to silica substrate.
OrganizationUniversity of Minnesota Duluth
DepartmentChemistry and Biochemistry
Sponsor Campus GridOSG Connect
Principal Investigator
Paul Siders
Field Of ScienceChemistry