School of Physics and Astronomy, University of Leeds, Leeds, LS2 9JT, UK.
Phys Chem Chem Phys. 2011 May 28;13(20):9397-406. doi: 10.1039/c0cp02136a. Epub 2011 Apr 11.
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.
中子衍射与氢/氘同位素取代相结合，用于研究在 298 K 和 1 大气压下液态纯冷冻保护剂甘油的结构。利用中子衍射数据来约束一个使用经验势结构精修 (EPSR) 技术的实验相关的三维计算模型。这些模拟得出的甘油分子模型与实验数据一致。有趣的是，通过对该结构的分析，发现每个分子的氢键数量大于之前的推测。此外，与之前的工作相反，没有发现分子内氢键的证据。这些结果强调了使用实验数据为即使是简单的液体系统的计算建模提供信息的重要性和相关性。
