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首页> 外文期刊>Journal of Applied Polymer Science >Interface of polyimide-silica grafted with different silane coupling agents: Molecular dynamic simulation
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Interface of polyimide-silica grafted with different silane coupling agents: Molecular dynamic simulation

机译：用不同硅烷偶联剂接枝的聚酰亚胺 - 二氧化硅界面：分子动态模拟

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In this article, the effects of different silane coupling agents: 3-glycidyloxypropyltrimethoxysilane (GOTMS), 3-aminopropyltriethoxysilane (APTES), and 3-methacryloxypropyltrimethoxysilane (MPTS), on the interface between polyimide (PI) and silica (SiO2), were investigated using molecular dynamic simulation. The results indicate that binding energy between PI molecules and SiO2 surface mainly comes from van der Waals interaction. Proper silane coupling agents generate a thin membrane on the surface of SiO2, which improves the thickness of the transition layer between PI molecules and SiO2 surface. And density of the transition layer was enhanced by APTES significantly. In addition, amino group (NH2) improves the electrostatic interaction between PI molecules and SiO2 surface rather than epoxy group (CHCH2O) and methacrylic oxide group (OCOC(CH3)CH2). As a result, APTES enhances the binding energy effectively. However, excessive silane coupling agent increases the distance between PI matrices and SiO2, which deteriorates performance of the interface. In addition, GOTMS and MPTS generate a thick and dense membrane on SiO2 surface, which induces the loose transition layer and poor binding energy. Overlap parameter between PI molecules and SiO2 surface grafted with silane coupling agent can be employed to evaluate the transition layer successfully. (c) 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2018, 135, 45725.
机译：在本文中，研究了不同硅烷偶联剂：3-甘糖氧基丙基三甲氧基硅烷（GOTMS），3-氨基丙基三甲氧基硅烷（Aptes）和3-甲基丙烯酰氧基丙基三甲氧基硅烷（MPTS）的影响，在聚酰亚胺（PI）和二氧化硅（SiO 2）之间的界面上进行使用分子动态模拟。结果表明，PI分子和SiO2表面之间的结合能量主要来自范德华相互作用。适当的硅烷偶联剂在SiO 2的表面上产生薄膜，这改善了PI分子和SiO 2表面之间的过渡层的厚度。通过显着提高过渡层的密度。另外，氨基（NH2）改善了PI分子和SiO 2之间的静电相互作用而不是环氧基（CHCH 2 O）和甲基丙烯酸氧化物基团（OCOC（CH3）CH2）。结果，Aptes有效地增强了结合能量。然而，过量的硅烷偶联剂增加了PI矩阵和SiO2之间的距离，这会降低界面性能。此外，Gotm和MPTS在SiO 2表面上产生厚而致密的膜，诱导松散的过渡层和粘合能量不良。可以使用与硅烷偶联剂接枝的PI分子和SiO 2表面之间的重叠参数来成功评估过渡层。 （c）2017 Wiley期刊，Inc.J.Phill。聚合物。 SCI。 2018,135,45725。

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