Methanol-water mixtures: a microsolvation study using the effective fragment potential method.
Methanol-water mixtures: a microsolvation study using the effective fragment potential method.
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甲醇-水混合物：使用有效碎片电位法的微溶剂化研究。
DOI：
10.1021/jp060607n
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发表时间：
2006
期刊：
影响因子：
--
通讯作者：
Gordon,MarkS
中科院分区：
文献类型：
--
作者：
Adamovic,Ivana;Gordon,MarkS
甲醇-水混合物的形成过程，（MeOH/H2O）n，n= 2，3，...，8是在分子水平上使用一般有效碎片势（EFP 2）方法和二阶微扰理论（MP 2）进行研究。广泛的Monte Carlo/模拟退火全局优化被用来定位全局最小结构为eachn，均质和异质集群。在微观水平上的混合进行了研究，并提出了一些关于这些混合物的微观溶剂化行为的一般性结论。对于所有这些簇，在分子水平上观察到不完全混合。低能量（MeOH/H2O）nclusters保留了它们的初始结构的混合集群的全球最低。
The formation process of methanol−water mixtures, (MeOH/H2O)n,n= 2, 3,..., 8 is studied at the molecular level using the general effective fragment potential (EFP2) method and second-order perturbation theory (MP2). Extensive Monte Carlo/simulated annealing global optimizations were used to locate global minimum structures for eachn, for both homo and hetero clusters. Mixing at the microscopic level was investigated, and some general conclusions about the microsolvation behavior of these mixtures are presented. For all of these clusters, incomplete mixing is observed at the molecular level. Low-energy (MeOH/H2O)nclusters retain much of their initial structure in the global minima of the mixed clusters.