Computer Simulations of Interphases and Solute Transfer in Liquid and Size Ex...

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Chapter 5
Computer Simulations of Interphases
and Solute Transfer in Liquid and Size
Exclusion Chromatography
Thomas L. Beck and Steven J. Klatte
Department of Chemistry, University of Cincinnati, Cincinnati, OH 45221
This chapter summarizes molecular level modeling of chromatographic
interphases. Previous studies are reviewed concerning chain structure
and dynamics and solute retention, and new results are presented from
computer simulations of liquid chromatographic interphases of C18
chains in contact with three different water/methanol mobile phases.
These simulations probe the particle densities and free volume profiles
across the interface, solvent orientation passing from bulk into
the stationary phase, and dynamical properties of the alkane chains
and solvent. Discussion is given of preliminary studies of the partitioning
of charged solutes in size exclusion chromatography. Double layer
effects are included by numerical solution of the nonlinear Poisson-
Boltzmann equation which yields the potential of mean force between
the charged dendrimer solute and the like-charged pore.