超临界正十二烷-醇溶液体系的Monte Carlo模拟

Monte Carlo Simulations of Supercritical Dodecane and Alcohol System

用ＭｏｎｔｅＣａｒｌｏ 方法研究了超临界正十二烷－醇溶液的分子质心Ｃ－ Ｃ、Ｃ－ Ｏ原子间的径向分布函数． 结果表明， 在临界压力下， 在临界温度附近改变温度时， 十二烷－十二烷分子质心Ｃ－ Ｃ原子间的径向分布函数变化不大， 即温度对十二烷分子间聚集的影响不明显． 在临界温度下， 当压力在临界压力附近变化时， 十二烷－十二烷分子质心Ｃ－ Ｃ原子间的径向分布函数发生了显著变化， 十二烷分子在临界压力以下聚集最强． 在临界状态下， 对于十二烷分别与甲醇、乙醇、正丙醇和异丁醇构成的溶液， 十二烷在异丁醇周围的聚集最强， 在乙醇周围的聚集次之， 在甲醇和正丙醇周围聚集较弱．

C-O and C-C radial distribution functions for solutions composed of supercritical dodecane and lower alcohols were studied by Monte Carlo method. At critical pressure, the C-C radial distribution function for dodecane\|dodecane system did not change remarkably with temperature near critical temperature, i.e. temperature did not affect the aggregation of dodecane molecules. At critical temperature, the C-C radial distribution function for dodecane\|dodecane system changed greatly with pressure near critical pressure. The dodecane molecules gathered very strongly at sub\|critical pressure. Under critical condition, dodecane\|isobutanol system possesses the strongest aggregation among the systems composed of dodecane with methanol, ethanol, n\|propanol, isobutanol, respectively.