Molecular dynamics study of specific interactions in grafted polypropylene organomodified clay nanocomposite
Molecular dynamics study of specific interactions in grafted polypropylene organomodified clay nanocomposite
复制标题
接枝聚丙烯有机改性粘土纳米复合材料中特定相互作用的分子动力学研究
DOI：
10.1016/j.compositesa.2004.10.005
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发表时间：
2005
影响因子：
8.7
通讯作者：
F. Tsobnang
中科院分区：
文献类型：
--
作者：
B. Minisini;F. Tsobnang
采用分子动力学方法研究了有机改性粘土表面与功能化聚丙烯之间的相互作用能。用十八烷基二甲基2-乙基己基铵有机改性蒙脱石，制备了阳离子交换容量为140 meq/100 g的蒙脱石超电池。根据我们的研究结果，纯聚丙烯与有机改性粘土表面表现出良好的相互作用。这些相互作用在某些官能团的存在下得到改善。最好的改进是用马来酸酐。这一结果与实验数据是一致的。
A molecular dynamics study was performed to analyze the interaction energy between an organomodified clay surface and functionalized polypropylene. A supercell containing montmorillonite with a cation exchange capacity of 140meq/100g organomodified with octadecyldimethyl 2-ethylhexyl ammonium and four polymer chains of 25 repeating units length was constructed. According to our results, pure polypropylene shows favorable interactions with organomodified clay surface. Theses interactions are improved in the presence of certain functional groups. The best improvement is obtained with maleic anhydride. Such result is actually in agreement with experimental data.