Molecular dynamics simulations to investigate polymer-polymer and polymer-metal oxide interactions
Molecular dynamics simulations to investigate polymer-polymer and polymer-metal oxide interactions
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DOI：
10.1016/j.polymer.2006.11.014
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发表时间：
2007-01-05
期刊：
影响因子：
4.6
通讯作者：
Aminabhavi, T. M.
中科院分区：
文献类型：
--
作者：
Prathab, B.;Subramanian, V.;Aminabhavi, T. M.
大多数工程聚合物中的聚合物-聚合物相互作用难以通过实验测量，因为许多聚合物通常不溶于溶剂，具有高玻璃化转变温度，并且有时表征不佳。因此，应用分子建模策略将有助于在这种情况下，以提供有用的信息，这将是。很难通过其他方式获得。聚（甲基丙烯酸甲酯），PMMA，是一种广泛使用的工程聚合物，在室温下以玻璃态存在。因此，我们选择PMMA进行分子动力学模拟，以研究其与许多其他重要聚合物，如PAN，PC，PEO，PES，PMS，PU，PVAc，PVDF，PVME和PVP的界面相互作用。这些聚合物的重复单元的小分子片段被选择用于相互作用研究，其聚合物和/或其与PMMA的共混物被用于许多工程应用中。在本研究中使用的COMPASS力场方法的低聚物含有高达10聚物的模拟计算的溶解度参数，是非常符合实验数据。还进行了分子动力学（MD）模拟，以探索MMA与几种金属氧化物（Al 2 O3，Fe 2 O3，SiO2和TiO 2）的吸附行为，因为这些研究在开发聚合物复合材料中很重要。MMA和金属氧化物之间的界面相互作用已经计算使用的振动色散，以确定可能与PMMA的相互作用相当有利的官能团。(c)2006爱思唯尔有限公司保留所有权利。
Polymer-polymer interactions in majority of engineering polymers are difficult to measure experimentally, since many polymers are usually insoluble in solvents, have high glass transition temperatures, and are sometimes poorly characterized. Therefore, applying molecular modeling strategies would be helpful in such situations in order to provide useful information, which would be. difficult to obtain by other means. Poly(methyl methacrylate), PMMA, is a widely used engineering polymer that exists in a glassy state at room temperature. Therefore, we have selected PMMA to perform the molecular dynamics simulations to investigate its interfacial interaction with many other important polymers such as PAN, PC, PEO, PES, PMS, PU, PVAc, PVDF, PVME and PVP. Small molecular fragments of repeating units of these polymers were chosen for interaction studies, whose polymers and/or their blends with PMMA are used in many engineering applications. The COMPASS force field methodology was used in the present study for oligomers containing up to 10-mers for simulations to compute solubility parameters that are closely agreeable with the experimental data. Molecular dynamics (MD) simulations have also been performed to explore the adsorption behavior of MMA with several metal oxides (Al2O3, Fe2O3, SiO2 and TiO2), since such studies are important in developing polymer composites. Interfacial interactions between MMA and metal oxides have been calculated using the vibrational absorptions in order to identify the functional groups that might interact quite favorably with the PMMA. (c) 2006 Elsevier Ltd. All rights reserved.