DescriptionThe work proposed is Monte Carlo modeling of the interaction between mobile and sta- tionary phases as they relate to supercritical fluid chromatography (SFC). Proposed research continues that done with the startup allocation, which involved writing, testing, and porting Monte Carlo code to model intermolecular interactions and fluid phase equilibria in com- pressed carbon dioxide. Carbon dioxide is the main component of the mobile phase in SFC, which typically operates at temperatures and and pressures above the critical point. The objective of the proposed work is an understanding at the molecular level of the interac- tion between mobile-phase molecules and the alkylsilane-coated silica stationary phase. The computational method is Monte Carlo simulation, mainly in the constant-pressure Gibbs ensemble. Hybrid molecular dynamics moves will be used for alklylsilane chains. Proposed calculations will survey four alkylsilane coatings, eight pressures, three temperatures, and three mobile-phase compositions. Compositions will be pure carbon dioxide and carbon dioxide modified with 5% or 10% methanol. XSEDE resources requested are service units on the Open Science Grid, which suits the small portable nature of the Monte Carlo code. Weeks-long runs will be achieved by automatic resubmission of jobs.
OrganizationUniversity of Minnesota, Duluth
DepartmentChemistry and Biochemistry
Sponsor Campus GridOSG-XSEDE
Principal Investigator
Paul Siders
Field Of ScienceChemistry