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采用吉布斯系综蒙特卡洛(GEMC)方法和Tra PPE-UA力场,模拟了苯-噻吩二元体系在101.3 KPa下的汽液平衡性质,并通过一组对比模拟考察了噻吩点电荷对平衡组成的影响。两组模拟结果相近,均与实验值吻合良好,说明噻吩分子的点电荷可以被忽略,Tra PPE-UA力场可以准确预测简单二元芳香体系的汽液平衡性质。模拟得到的温度-组成相图比实验值宽,说明Tra PPE-UA力场对苯分子和噻吩分子间的相互作用力的预测偏低。此外,对径向分布函数的分析表明,苯-噻吩体系接近理想;组分间相对挥发度较小,并且随着体系温度的升高有增大的趋势,这符合我们在化学工程领域的常规认知。
The Gibbs Monte Carlo (GEMC) method and the Tra PPE-UA force field were used to simulate the vapor-liquid equilibrium properties of the benzene-thiophene binary system at 101.3 KPa. The thiophene point charge Impact on balance composition. The simulation results of the two groups are similar and agree well with the experimental data, indicating that the point charge of thiophene molecules can be neglected. Tra PPE-UA force field can accurately predict the vapor-liquid equilibrium properties of simple binary aromatic systems. The simulated temperature-composition phase diagram is wider than the experimental one, which indicates that the prediction of the interaction force between Tra PPE-UA force field and benzene molecule and thiophene molecule is low. In addition, the analysis of the radial distribution function shows that the benzene-thiophene system is close to ideal; the relative volatility between the components is small and tends to increase as the system temperature increases, which is in line with our common practice in the chemical engineering field Cognition.