材料导报
材料導報
재료도보
MATERIALS REVIEW
2009年
z2期
288-290
,共3页
荆杰%乔青安%靳月庆%张江%陈鑫%密永娟
荊傑%喬青安%靳月慶%張江%陳鑫%密永娟
형걸%교청안%근월경%장강%진흠%밀영연
分子动力学%玻璃化转变%聚乳酸%径向分布函数
分子動力學%玻璃化轉變%聚乳痠%徑嚮分佈函數
분자동역학%파리화전변%취유산%경향분포함수
molecular dynamic simulation%glass transition temperature%polylactic acid%radial distribution function
采用等温等压(NPT)正则系综,用分子动力学方法研究了聚乳酸的玻璃化转变行为,获得了玻璃化转变温度.在230～440K范围内,通过模拟体系的密度、比体积及相关径向分布函数等参数,最终确定了聚乳酸的玻璃化温度,模拟计算的结果与实验值吻合.
採用等溫等壓(NPT)正則繫綜,用分子動力學方法研究瞭聚乳痠的玻璃化轉變行為,穫得瞭玻璃化轉變溫度.在230～440K範圍內,通過模擬體繫的密度、比體積及相關徑嚮分佈函數等參數,最終確定瞭聚乳痠的玻璃化溫度,模擬計算的結果與實驗值吻閤.
채용등온등압(NPT)정칙계종,용분자동역학방법연구료취유산적파리화전변행위,획득료파리화전변온도.재230～440K범위내,통과모의체계적밀도、비체적급상관경향분포함수등삼수,최종학정료취유산적파리화온도,모의계산적결과여실험치문합.
The glass transition temperature(Tg) of polylactic acid(PLA) is determined by isothermal-isobaric molecular dynamic simulation(NPT-MD). The software package discover in materials studio with the condensed-phase optimized molecular potential for atomistic simulation study(COMPASS) is used for the simulation. The state parameters of density(ρ), specific volume(Vspecific) and radial distribution function(rdf) are obtained by NPT-MD at the temperature range of 230～440K and the Tg values are determined. The results of molecular dynamic simulation(MDS) agree very well with experimental values.
