关键词: 分子模拟, Gibbs系综, 蒙特卡罗, 相平衡, 力场, 分子模拟, Gibbs系综, 蒙特卡罗, 相平衡, 力场

Abstract: Gibbs ensemble Monte Carlo (GEMC) is used to predict fluid phase equilibria. The basis of GEMC method is first introduced. Force fields are important to GEMC. Different kinds of force fields are reviewed. The effectiveness of GEMC prediction on fluid phase equilibria is discussed. And then，examples in which GEMC is used to provide pure component properties and phase behavior of mixtures are given. In addition，the developments of GEMC in China are specially addressed；the current limitations and possible improvements of Gibbs ensemble Monte Carlo methods are also discussed.

Key words: Molecular simulation, Gibbs ensemble, Monte Carlo, Equilibrium, Force field, molecular simulation, Gibbs ensemble, Monte Carlo, equilibrium, force field