对等规、间规、无规三种不同聚丙烯(PP)的玻璃化转变温度进行了分子动力学模拟.用分子动力学模拟来获得不同构型聚丙烯在不同温度下的特征体积,通过对模拟得到的体积-温度(V-T)作图,求得玻璃化转变温度,其模拟结果与实验值吻合得较好.同时分析了聚丙烯主链柔顺性、立构规整度和力场能量项对PP玻璃化转变温度的影响,模拟结果表明,二面角扭转能和非键能在玻璃化转变温度附近出现拐点,这是高分子出现玻璃化转变的主要根源.
参考文献
| [1] | Soldera A. .Comparison between the glass transition temperatures of the two PMMA tacticities: A molecular dynamics simulation point of view[J].Macromolecular symposia,1998(0):21-32. |
| [2] | SANDEEP B. SANE;TAHIR CAGIN;WOLFGANG G. KNAUSS .Molecular dynamics simulations to compute the bulk response of amorphous PMMA[J].Journal of Computer-Aided Materials Design,2001(2/3):87-106. |
| [3] | Liu Yang;David J. Srolovitz;Albert F. Yee .Molecular dynamics study of isobaric and isochoric glass transitions in a model amorphous polymer[J].The Journal of Chemical Physics,1999(14):7058-7069. |
| [4] | Joachim Buchholz;Wolfgang Paul;Fathollah Varnik;Kurt Binder .Cooling rate dependence of the glass transition temperature of polymer melts: Molecular dynamics study[J].The Journal of Chemical Physics,2002(15):7364-7372. |
| [5] | J. R. Fried;P. Ren .Molecular simulation of the glass transition of polyphosphazenes[J].Computational & theoretical polymer science,1999(2):111-116. |
| [6] | Yu KQ.;Sun JZ.;Li ZS. .Polymer structures and glass transition: A molecular dynamics simulation study[J].Macromolecular theory and simulations,2001(6):624-633. |
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