Background As shown in Figure 1, we will assume the interactions are given by pair potentials between molecules of species and molecules of species . We wish to compute thermodynamic, transport and phase equilibrium in fluid systems from knowledge of . Compute time averages by molecular dynamics. An ensemble is a large number of systems characterized by the same macroscopic variables. For example, the canonical ensemble, in which all members have the same temperature , volume and molecule number .
Pair potentials are mostly semi-empirical with some ab initio elements, some fitted quantities.
More explicit form of Eq. We use fourth order predictor-corrector. To solve Eq. The time step is chosen to be small enough that the corrector part need only be applied once. The 4th order predictor-corrector method requires us to keep zeroth though 4th derivatives of and .