【摘要】 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。更多还原

【Abstract】 Monte Carlo simulations were carried out in the Gibbs ensemble to determine the vapor-liquid coexistence curves for strong hydrogen-bonded species,pure acetic acid and water in the NVT ensemble,and aqueous acetic acid solution in the NPT ensemble. Simple SPC/E model of water and OPLS-UA model of acetic acid were used respectively.The simulation of pure water shows good a- greement with the experimental data.While for pure acetic acid,the simulation under-predicts the saturated vapor pressure and over- predicts the boiling temperature.And for the binary mixture,all of the simulated data of liquid phase show good agreement with the ex- periment,while for the vapor phase,the simulation data are close to the experiment just in the case that the mole fraction of acetic acid is in the intermediate value(0.5～0.7),which is caused by the using of simple acetic acid model.更多还原