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,发现大部分频率随温度的升高而降低. The structure and vibrational properties of pentaerythritol crystal at temperatures up to 500K were investigated by molecular dynamics.The lattice parameters and molecular configuration of pentaerythritol crystal were investigated with temperature changes and the lattice constant c It is easy to be compressed.It is found that the CC, CH and CO bond changes greatly with temperature, which means that these bonds may be more sensitive in the decomposition process, that is, the first fracture is more likely.The vibration of pentaerythritol crystal at different temperatures , Found that most of the frequency decreases with increasing temperature.