A calculation method which needs no phase equilibrium data is proposed. Binary interaction parameters in an equation of state were determined from the information from molecular simulation. The phase equilibria for water+light alkane systems at high temperatures and pressures were predicted by a cubic equation of state. The predicted results were compared with those by Gibbs ensemble Monte Carlo simulation (GEMC) and were found to be superior.
All Science Journal Classification (ASJC) codes
- 化学 (全般)