Computer simulation of polypropylene/organoclay nanocomposites: characterization of atomic scale structure and prediction of binding energy
Computer simulation of polypropylene/organoclay nanocomposites: characterization of atomic scale structure and prediction of binding energy
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DOI：
10.1016/j.polymer.2004.09.025
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发表时间：
2004-10
期刊：
影响因子：
4.6
通讯作者：
R. Toth;A. Coslanich;M. Ferrone;M. Fermeglia;S. Pricl;S. Miertus;E. Chiellini
中科院分区：
文献类型：
--
作者：
R. Toth;A. Coslanich;M. Ferrone;M. Fermeglia;S. Pricl;S. Miertus;E. Chiellini
采用分子模拟技术对聚丙烯（PP）和马来化聚丙烯（PPMA）、蒙脱土（MMT）和不同烷基铵离子（quats）作为表面活性剂的聚合物/粘土纳米复合材料的原子尺度结构进行了探索和表征，并对其结合能和基间距进行了预测。我们的证据表明，相对于较长的碳氢化合物链，较短的碳氢化合物链更有效地产生有利的结合能，并且在季铵盐（quat）上用极性基团取代氢原子通常会导致quat与聚合物和粘土之间更大的相互作用。在蒙脱土片状均匀分散于聚合物基体的假设下，改性聚丙烯与粘土的界面强度高于纯聚丙烯。使用整齐的PP和分子体积更高的quats提供了更高的基间距值，因此，原则上，它们在剥离过程中应该更有效。
Molecular simulation techniques are used to explore and characterize the atomic scale structure, and to predict binding energies and basal spacing of polymer/clay nanocomposites based on polypropylene (PP) and maleated polypropylene (PPMA), montmorillonite (MMT), and different alkylammonium ions (quats) as surfactants. Our evidences suggest that shorter hydrocarbonic chains are more effective in producing favorable binding energies with respect to longer ones, and the substitutions of hydrogen atoms with polar groups on the quaternary ammonium salt (quat) generally results in greater interaction between quat and both polymer and clay. Under the hypothesis, that montmorillonite platelets are uniformly dispersed in a polymer matrix, the modified polypropylene yields higher interfacial strength with clay than neat polypropylene. The use of neat PP and quats with higher molecular volume offer the higher values of the basal spacing and thus, in principle, they should be more effective in the exfoliation process.