| 张旭昀,王心英,朱峰,毕凤琴,王勇.化学通报,2020,83(8):761-767. |
| 氟硅烷偶联剂在α-铁表面疏水性能模拟研究 |
| Simulation of Hydrophobic Properties of Fluorosilane Coupling Agent on α-Iron Surface |
| 投稿时间：2019-10-17 修订日期：2020-02-28 |
| DOI： |
| 中文关键词: 氟硅烷偶联剂 吸附 羟基铁表面 分子动力学模拟 |
| 英文关键词:Fluorosilane coupling agent Adsorption Hydroxyl-iron surface Molecular dynamics simulation |
| 基金项目:国家自然科学基金项目（51974091）和黑龙江省自然科学基金项目（LH2019E021）资助 |
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| 中文摘要: |
| 利用分子动力学研究了十三氟辛基三甲氧基硅烷（PFOTMS）、十三氟辛基三乙氧基硅烷（PFOTES）、十七氟癸基三甲氧基硅烷（HFTMS）在α铁（111）与（110）晶面上的吸附及疏水行为，分析了径向分布函数、结合能、相对浓度等参量，探讨了三种氟硅烷偶联剂与金属铁表面的作用机理，并对其对铁表面的改性进行了分析。羟基化处理后，相比（110）表面，三种氟硅烷偶联剂与（111）晶面的吸附更为牢固，并且PFOTMS与羟基铁表面吸附最牢固。径向分布函数表明，三种氟硅烷偶联剂均易与羟基铁表面形成氢键，覆盖铁表面形成稳固的结合。氟硅烷偶联剂大大提高了铁表面的疏水性并阻止了铁表面与外界直接接触，在（111）表面上，PFOTMS疏水性最好，在（110）表面上，三种氟硅烷偶联剂疏水性能差别不大。 |
| 英文摘要: |
| The adsorption and hydrophobic behavior of 1H,1H,2H,2H-perfluorooctyltrimethoxysilane (PFOTMS), 1H,1H,2H,2H-perfluorooctyltriethoxysilane (PFOTES), (heptadecafluoro-1,1,2,2-tetradecyl) trimethoxysilane (HFTMS) on the (111) and (110) crystal surfaces of α-iron were studied by molecular dynamics. The parameters such as radial distribution function, binding energy and relative concentration were analyzed. The interaction mechanism between three fluorosilane coupling agents and metal iron was discussed, and the surface modification of iron was analyzed. The results showed that the adsorption of three fluorosilane coupling agents on (111) crystal surface was stronger than that on (110) surface, and the adsorption of PFOTMS on (111) crystal surface was the strongest. The radial distribution function showed that all three fluorosilane coupling agents are easy to form hydrogen bonds with hydroxyl iron, covering the surface of the iron to form a stable bond, which greatly improves the hydrophobicity of the iron surface. The hydrophobicity of PFOTMS was the best on (111) surface. However, on the (110) surface, the three fluorosilane coupling agents have little difference in hydrophobic properties. |
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