高温下季戊四醇晶体的结构和振动性质的分子动力学模拟

通过分子动力学研究了季戊四醇晶体在温度高达500K范围内的结构和振动性质。考察了季戊四醇晶体的晶格参数和分子构型等随温度变化情况，相对晶格常数a来说，晶格常数c容易被压缩。发现C-C，C-H和 C-O键随温度的变化较大，这意味着在分解过程中这些键可能较敏感，即最先断裂可能性较大。研究了季戊四醇晶体在不同温度下的振动，在常压下，我们所计算的振动频率高于实验结果，另外，我们还讨论了由温度引起的频率漂移。

Structural and Vibrational Properties under High Temperature of Solid Pentaerythritol by Molecular Dynamics Simuations

The supercelll pentaerythritol (PE) up to 500K are studied by the molecular dynamics method (MD).The structural parameters and intramolecular geometry of the solid PE are presented and discussed at different temperature. It is suggested that lattice constant c is more variation than lattice constant a. It is observed that the C-C, C-H and C-O bonds are significantly stretched under expansion, which may be related to the sensitivity of explosive. The vibrational frequencies at ambient conditions slightly more than the experimental results, and the temperature-induced frequency shifts of these modes are discussed.