Molecular clusters in liquid methanol:: a Reverse Monte Carlo study
Molecular clusters in liquid methanol:: a Reverse Monte Carlo study
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DOI：
10.1016/s0167-7322(00)00124-0
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发表时间：
2000-09-01
影响因子：
6
通讯作者：
Pálinkás, G
中科院分区：
文献类型：
--
作者：
Bakó, I;Jedlovszky, P;Pálinkás, G
采用反向蒙特卡罗（RMC）模拟方法研究了液态甲醇中分子团簇的结构和拓扑。在对全氘代甲醇的X射线和中子衍射实验的模拟结果同时进行拟合时，发现由于O-H关联在拟合函数中的贡献很小，因此得到的O-H部分对关联函数是不可靠的。特别是，其第一个峰的高度，它描述了在系统中的氢键，似乎是非常低的。根据分子的O-O分离对现有的分子簇进行了分析，发现约20%的分子是单体，约1/3的分子簇含有环状单元，且大多数环是由三个或四个分子组成的。未发现显著量的六聚体环。（C）2000 Elsevier Science B. V.保留所有权利。
The structure and topology of molecular clusters present in liquid methanol has been investigated by Reverse Monte Carlo (RMC) simulation. In the simulation results of an X-ray and a neutron diffraction experiment, the latter being performed on fully deuterated methanol, has been fitted simultaneously.Due to the weak contribution of the O-H correlation in the fitted functions, the resulting O-H partial pair correlation function is found to be unreliable. In particular, the height of its first peak, which describes the hydrogen bonding in the system, appears to be extremely low. Therefore the structure of the hydrogen bonds has not been analyzed.The analysis of the existing molecular clusters, based on the O-O separation of the molecules, reveals that about 20% of the molecules are monomers, about one third of the clusters contain cyclic unit, and most of the cycles are built up by either three or four molecules. No significant amount of hexameric rings are found. (C) 2000 Elsevier Science B.V. All rights reserved.