The structure of glycerol in the liquid state: a neutron diffraction study.
The structure of glycerol in the liquid state: a neutron diffraction study.
复制标题
DOI：
10.1039/c0cp02136a
复制
发表时间：
2011-05
期刊：
影响因子：
--
通讯作者：
J. J. Towey-J.;A. Soper;L. Dougan
中科院分区：
文献类型：
--
作者：
J. J. Towey-J.;A. Soper;L. Dougan
用中子衍射结合氢/氘同位素取代法研究了298 K和1 atm下纯甘油在液态下的结构。中子衍射数据被用来约束一个三维的计算模型，是实验相关的使用经验势结构精化（EPSR）技术。这些模拟导致甘油分子的模型结构与实验数据一致。有趣的是，从这种结构的询问中，发现每个分子的氢键数比以前建议的要大。此外，与以前的工作匡威，没有发现分子内氢键的证据。这些结果突出了使用实验数据来通知计算建模的重要性和相关性，即使是简单的液体系统。
Neutron diffraction coupled with hydrogen/deuterium isotopic substitution has been used to investigate the structure of the pure cryoprotectant glycerol in the liquid state at 298 K and 1 atm. The neutron diffraction data were used to constrain a 3 dimensional computational model that is experimentally relevant using the empirical potential structure refinement (EPSR) technique. These simulations lead to a model structure of the glycerol molecule that is consistent with the experimental data. Interestingly, from interrogation of this structure, it is found that the number of hydrogen bonds per molecule is larger than had previously been suggested. Furthermore, converse to previous work, no evidence for intra-molecular hydrogen bonds is found. These results highlight the importance and relevance of using experimental data to inform computational modelling of even simple liquid systems.