The ability of the optimized potentials for liquid simulation (OPLS-AA) model of alkanes and perfluoroalkanes was tested to represent the unusual mixing behavior of alkane+perfluoroalkane systems. A model for deriving intermolecular potentials using a combination of low-level ab initio calculations on single molecules and empirical adjustment of attractive terms was suggested. The model accounted for many of the liquid-phase properties of pure perfluoroalkanes and alkanes.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry