THERMODYNAMICS OF FLUIDS OF SMALL ASSOCIATING MOLECULES

Simulation, theory, and application of theory are presented for the properties of fluids of small associating molecules. The theory is based on the physical approach and uses well defined intermolecular potentials. Computer simulation is used to develop and test the theory. The intermolecular potentials used in the simulations have an off-center square well attraction site which mimics the short-range interactions which lead to association (e.g. charge-transfer or the short-range portion of an electrostatic interaction). Results of theory and simulation axe compared. Also, results of theory and experiment are compared for the properties and phase behavior of nitric oxide and a nitric oxide/methane mixture. Agreement, in both cases, is good.