Unravelling the peculiar nucleation mechanisms for non-ideal binary mixtures with atomistic simulations

被引:22
作者
McKenzie, ME [1 ]
Chen, B [1 ]
机构
[1] Louisiana State Univ, Dept Chem, Baton Rouge, LA 70803 USA
关键词
D O I
10.1021/jp0539472
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Recent experiments reveal unusual nucleation behavior for seemingly simple mixtures that cannot be described by the classical theory. Molecular simulations using a combination of aggregation-volume-bias Monte Carlo, umbrella sampling, and histogram reweighting methods were carried out to study the nucleation events involved in the water/ethanol, water/n-nonane, and n-nonane/ethanol mixtures. These simulations reproduced their different nonideal behaviors observed by the experiments. Furthermore, the finding of their strikingly distinct mechanisms, as implied from the calculated free-energy maps, challenges the current theoretical description of this phenomenon.
引用
收藏
页码:3511 / 3516
页数:6
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