抄録
Application of computer experiments to fluids and fluid mixtures is described. General introduction to the molecular dynamics (MD) and Monte Carlo (MC) methods is given and the importance of intermolecular potential functions is stressed. Two types of potential functions have been used to simulate fluid mixtures. The first one is represented dy the Lennard-Jones (LJ) potential. Thermodynamic and phase behavior of LJ fluids and their mixtures is examined in detail. Some fluid systems such as water and aqueous solutions are shown to be simulated by using specific potential models based on quantum mechanical molecular orbital calculations.
