Molecular dynamics simulation on the interaction of CeO2 and silane coupling agent in solutions
Molecular dynamics simulation on the interaction of CeO2 and silane coupling agent in solutions
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DOI：
10.1016/j.materresbull.2013.09.001
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发表时间：
2014
影响因子：
5.4
通讯作者：
Qing Mei;Caixia Li;Jie-xin Wang;Jianfeng Chen;Yuan Le
中科院分区：
文献类型：
--
作者：
Qing Mei;Caixia Li;Jie-xin Wang;Jianfeng Chen;Yuan Le
采用分子动力学模拟方法研究了硅烷偶联剂在不同溶液中不同CeO 2表面的吸附行为。模拟了单分子吸附和多分子吸附的硅烷分子，分析了它们的吸附能、径向分布函数、取向和排列。硅烷分子与CeO_2（111）表面的相互作用比与CeO_2（110）和CeO_2（100）表面的相互作用强。溶剂的极性影响硅烷在固体表面的取向和排列。此外，硅烷与固体表面的相互作用随着溶剂极性的增加而减弱。同时，在硅烷层内吸附的硅烷分子的数量取决于溶剂的极性，在水中和在有机溶剂中分别为1.28硅烷/nm 2和2.14硅烷/nm 2。
The adsorption of silane coupling agent at different CeO2surfaces in different solutions are studied by molecular dynamics simulation. Both single adsorbed silane molecule and multiple adsorbed silanes are modeled and the adsorption energy, radial distribution functions, orientation and alignment of these adsorbates are analyzed. Silane molecules exhibit stronger interaction with CeO2(1 1 1) surface than with surface (1 1 0) and (1 0 0). The polarity of solvent affects the orientation and alignment of silanes at solid surface. In addition, the interaction between silane and the solid surface decreased with the increase of the polarity of the solvents. Meanwhile, the number of adsorbed silane molecules within a silane layer depends on the polarity of the solvents, which is 1.28 silanes/nm2and 2.14 silanes/nm2in water and in organic solvents, respectively.