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采用蒙特卡罗分子模拟法,在吉布斯系综中抽样,对纯组份水和醋酸,以及醋酸水溶液模拟计算汽液平衡共存线。纯组份水SPC/E模型的模拟结果与实验数据相当一致,纯组份醋酸OPLS-UA模型计算的饱和蒸汽压偏低、沸点偏高。对于双组份混合物,液相区的所有模拟点比较接近实验曲线,由于醋酸模型较简单,气相区只有在醋酸摩尔分数X_(HAc)处于中间值(0.5～0.7)时,模拟与实验数据才较为接近。
Monte Carlo molecular simulation method was used to sample the Gibbs ensembles and to simulate the vapor-liquid equilibrium coexistence line for pure water and acetic acid and acetic acid aqueous solution. Pure SPC / E model water simulation results and experimental data are quite consistent, the pure component of OPLS-UA acetic acid calculated the vapor pressure is low, high boiling point. For the two-component mixture, all simulation points in the liquid region are close to the experimental curve. Because of the simple acetic acid model, the simulation and experimental data are only available when the acetic acid mole fraction X HAc is in the middle (0.5-0.7) Closer.