DescriptionCompressed carbon dioxide is the main component of the mobile phase in supercritical fluid chromatography, which separates solutes according to their interactions with solid stationary phases. Molecular-scale properties of carbon dioxide in the mobile phase, confined near a stationary phase, and interacting with solutes can be calculated by Monte Carlo molecular simulation methods. Atomistic potentials for carbon dioxide, for solutes, and for the co-solvent methanol must be tested and refined to reliably simulate interactions at the pressure-temperature conditions of supercritical fluid chromatography. Simulation code now under development is well-suited to high-throughput computing in that it is serial, portable, and requires little RAM and disk storage. Because runs are long the code will be made check-pointable so simulations can efficiently use the Open Science Grid. The startup allocation requested will be to continue development of the serial simulation code, to modify it to allow restarting from a checkpoint file, then to test and improve atomistic potentials for solute and solvent molecules. It is against bulk fluid phase equilibrium data that potentials will be refined. Should service units remain after development work, computing will shift to characterizing the solvent within a few molecular diameters of stationary-phase and solute molecules.
OrganizationUniversity of Minnesota, Duluth
DepartmentChemistry and Biochemistry
Sponsor Campus GridOSG-XSEDE
Principal Investigator
Paul Siders
Field Of ScienceChemistry