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首页> 外文期刊>Mathematical Problems in Engineering: Theory, Methods and Applications >Molecular Structure Characteristics and Wetting Behaviors of Alkyl Binary Doped Ionic Liquids’ Thin Lubricating Films on Silicon Surfaces: Molecular Dynamics Simulations
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Molecular Structure Characteristics and Wetting Behaviors of Alkyl Binary Doped Ionic Liquids’ Thin Lubricating Films on Silicon Surfaces: Molecular Dynamics Simulations

机译：硅表面烷基二元掺杂离子液体薄润滑膜的分子结构特征及润湿行为：分子动力学模拟

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摘要

The molecular structure characteristics and wetting behaviors of alkyl binary doped ionic liquids’ (ILs) thin lubricating film on silicon surfaces, which are composed of a (DA) self-assembled monolayer (SAM) and a binary doped ILs layer, are probed by molecular dynamics simulations. In the binary doped ILs layer, 1-carboxyethyl-3-methylimidazolium chloride ([CMIM]Cl) ILs were bonded to the terminal amino (NH2) groups of the DA SAM, and 1-dodecyl-3-methylimidazolium hexafluorophosphate ([DMIM]PF6) ILs were distributed around the [CMIM]Cl molecules by physical adsorption. Additionally, surface coverage and chain grafting positions of the bonded-phase [CMIM]Cl and the adsorption properties of mobile-phase [DMIM]PF6 were investigated. The simulation results revealed that the optimal surface coverage of [CMIM]Cl on the DA SAM was 50% with a lateral spacing of 2a and a longitudinal spacing of 22a, in which a is the space between the adjacent molecules. Meanwhile, the optimal molecular ratio of [CMIM]Cl to [DMIM]PF6 was 1?:?4, leading to the stablest structure of the lubricating film. Wetting behaviors of thin lubricating film on silicon surfaces showed good hydrophobicity, which is helpful for reducing friction and adhesion. It can be anticipated that the alkyl binary doped ILs’ thin lubricating film is suitable for antifriction and antiadhesion applications on silicon surfaces.
机译：硅表面上烷基二元掺杂离子液体'（ILS）薄润滑膜的分子结构特性和润湿行为，由分子探测（DA）自组装单层（SAM）和二元掺杂ILS层组成的硅表面上动态模拟。在二元掺杂的ILS层中，将1-羧乙基-3-甲基咪唑鎓氯化氯（将[CMIM] CL）ILS键合到DA SAM的末端氨基（NH 2）基团，1-十二烷基-3-甲基咪唑鎓六氟磷酸盐（[Dmim] PF6）通过物理吸附围绕[CMIM] CL分子分布。另外，研究了键合相[CMIM] Cl的表面覆盖和链移植位置及移动相[DMIM] PF6的吸附性能。仿真结果表明，DA SAM上的[CMIM] CL的最佳表面覆盖率为50％，横向间隔为2A和22A的纵向间隔，其中A是相邻分子之间的空间。同时，[CMIM] CL至ΔPF6的最佳分子比为1？：4，导致润滑膜的粗结构。硅表面上薄润滑膜的润湿行为显示出良好的疏水性，这有助于减少摩擦和粘附性。可以预料到烷基二元掺杂ILS的薄润滑膜适用于硅表面上的抗抗限制和抗粘附应用。

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