A new operational definition of the partial molar energy is derived invoking the grand canonical ensemble formalism. This expression, used in conjunction with the fluctuation-explicit form of the Kirkwood-Buff relation for partial molar volumes, allows the accurate computer calculation of all mechanical partial molar properties in a multicomponent system. The method satisfies two independent consistency checks. Property values for all components in a mixture are obtained simultaneously, and the length of a simulation is independent of the number of species in the system.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry