摘要
本研究采用了吉布斯系综蒙特卡洛方法(GEMC)对苯-噻吩-NMP三元体系在101.33 k Pa、4个温度点下的汽液平衡性质进行模拟计算。采用Tra PPE-EH力场模拟苯分子和噻吩分子,用OPLS-AA力场模拟NMP分子。得到的模拟结果与实验值吻合良好,证明了Tra PPE-EH力场以及OPLS-AA力场可以共同用于三元体系汽液平衡的预测,具有兼容性。对平衡液相的径向分布函数(RDF)的分析表明,由于NMP的加入,苯和噻吩的相互作用减弱,同时平衡液相中NMP与噻吩的相互作用强于NMP与苯的相互作用,整体表现为苯和噻吩的相对挥发度的增大。模拟结果也证明了几何平均以及算数平均混合规则在预测性质相近的原子的相互作用时精度接近,可以混用。
Gibbs Ensemble Monte Carlo （GEMC） simulations were performed to simulate the vapor-liquid equilibrium properties for benzene/thiophene/NMP ternary system at 101.33 kPa and various temperatures. Both TraPPE-EH and OPLS-AA force field were employed to model different molecules. Excellent agreement with experimental data was achieved, except that the composition for NMP in the vapor phase was slightly overestimated. RDF analysis shows that with the addition of NMP, the interactions between benzene and thiophene are weaker than the interactions among the same molecules. Besides, it was found that NMP molecule tends to interact more intensely with thiophene in the liquid phase. As a result, the relative volatility between benzene and thiophene became larger. Moreover, the simulated results also proves that taking a uniform mix-rule in this simulation is reasonable.
出处
《计算机与应用化学》
CAS
2016年第3期309-312,共4页
Computers and Applied Chemistry
基金
国家科技支撑计划项目(2007BAB24B05)
