CAJ | 학술논문

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.
통과분자동역학연구료계무사순정체재온도고체500K범위내적결구화진동성질.고찰료계무사순정체적정격삼수화분자구형등수온도변화정황,상대정격상수a래설,정격상수c용역피압축.발현C-C,C-H화C-O건수온도적변화교대,저의미착재분해과정중저사건가능교민감,즉최선단렬가능성교대.연구료계무사순정체재불동온도하적진동,발현대부분빈솔수온도적승고이강저.
The superceⅢ pentaerythritol (PE) up to 500 K 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 different temperature is investigated,which are seen that the most vibrational frequencies nearly decrease linearly with elevating temperature.