Computer simulations on the gas-liquid phase diagram of Stockmayer fluids
2005
Zhongyuan, Lü | Wenze, Ouyang | Zhaoyan, Sun | Zesheng, Li | Lijia, An
Particle exchange molecular dynamics (PEMD) simulation technique is proposed to study the gas-liquid phase diagram of fluids. In the simulations, the fluid particles can be transferred between the two coupled boxes, which possess constant total number of particles and volume. The particle transfer is controlled by the difference of chemical potential in the respective simulation box. After equilibrium the two boxes have the same pressure, temperature and chemical potential. The method is further used to study the gas-liquid phase diagram of Stockmayer fluid. Increasing the dipole strength will enhance the critical temperature. The predicted critical points are in agreement with those from Gibbs ensemble Monte Carlo simulations, while the small systematic difference is attributed to the system size effects and the thermostat methods.
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