| H-POSS表面润湿性的分子动力学模拟 |
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| 引用本文： | 周伟,王嘉骏,顾雪萍,冯连芳.H-POSS表面润湿性的分子动力学模拟[J].计算机与应用化学,2011,28(6). |
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| 作者姓名： | 周伟 王嘉骏 顾雪萍 冯连芳 |
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| 作者单位： | 浙江大学化学工程与生物工程学系，化学工程联合国家重点实验室，浙江，杭州，310027 |
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| 基金项目： | 化学工程联合国家重点实验室开放课题资助(SKL-ChE-11D01) |
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| 摘 要： | 采用分子动力学模拟方法研究了水滴在多面体低聚倍半硅氧烷(H-POSS)固体表面的润湿性能,H-POSS分子和水分子分别采用COMPASS力场和SPC力场模型。模拟得到H-POSS基体密度为1.84g/cm~3,且X射线衍射模拟发现基体具有明显衍射峰,表现出晶体特性,说明COMPASS力场适用于H-POSS基体的构建与研究。H-POSS表面水接触角的模拟值为104.9°,具有疏水性能。通过直接水解法由三氯硅烷(HSiCl_3)实验合成出H-POSS样品,傅立叶红外表征(FT-IR)发现,在2260、1142和871cm~(-1)波数位置出现吸收峰,证实了所合成的样品为H-POSS。其表面水接触角的实验值为109.3°,与模拟值的相对误差仅为4%,说明分子动力学方法可应用于计算H-POSS材料表面润湿性。模拟结果还表明体系温度影响H-POSS材料的表面润湿性,增大体系温度,表面疏水性能降低。
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| 关 键 词： | 润湿性能 H-POSS 接触角 分子动力学模拟 |
Molecular dynamics simulation of the wettability on polyhedral oligomeric silsesquiones(H-POSS) |
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| Zhou Wei,Wang Jiajun,Gu Xueping,Feng Lianfang.Molecular dynamics simulation of the wettability on polyhedral oligomeric silsesquiones(H-POSS)[J].Computers and Applied Chemistry,2011,28(6). |
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| Authors: | Zhou Wei Wang Jiajun Gu Xueping Feng Lianfang |
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| Affiliation: | Zhou Wei,Wang Jiajun~*,Gu Xueping and Feng Lianfang (State Key Laboratory of Chemical Engineering,Department of Chemical and Biological Engineering,Zhejiang University,Hangzhou,310027,Zhejiang,China) |
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| Abstract: | Wetting behavior of water on the surface of polyhedral oligomeric silsesquiones(H-POSS)was investigated by molecular dynamics simulation.Force fields of COMPASS and SPC were applied for H-POSS and water,respectively.It is found that simulated density of H-POSS substrate is 1.84 g/cm~3,and apparent diffraction peaks come out,which indicate that the substrate is crystallizable to some extent.It suggests that COMPASS force field is adaptable to the construction and investigation of H-POSS.The surface of H-POSS... |
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| Keywords: | Wettability H-POSS Contact angle Molecular dynamics simulation |
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