Bahrami Maryam, Ghatee Mohammad Hadi, Ayatollahi Seyyedeh Fatemeh
Department of Chemistry, Shiraz University, Shiraz 71946, Iran.
J Phys Chem B. 2020 Apr 9;124(14):2835-2847. doi: 10.1021/acs.jpcb.9b11617. Epub 2020 Mar 9.
We studied the behavior of quaternary ammonium- and phosphonium-based ([N][NTf] and [P][NTf]) ionic liquid (IL) nanodroplets on copper (Cu) and platinum (Pt) metal surfaces using classical molecular dynamics simulations. Solid-liquid interactions were underpinned by studying the dynamic spreading, contact angle, time-dependent binding energies, mean-square displacements, number and charge density profiles, and orientational distribution of these two IL nanodroplets. In particular, the role and importance of different crystallographic facets of face-centered cubic metal surface [Cu(100), Cu(111), Pt(100), and Pt(111)] were investigated. The results indicate a vast variety of properties that are dictated highly by the structure of different crystallographic facets of the metal substrate. The nature of the facet (e.g., the atomic arrangement symmetry, the extent of closed packed, and the unit cell size) leads to an extended scale spreading of the ILs on the surface with the (111) index but not with the (100) index, while the nature of metals itself plays a role.
我们使用经典分子动力学模拟研究了基于季铵盐和鏻盐（[N][NTf]和[P][NTf]）的离子液体（IL）纳米液滴在铜（Cu）和铂（Pt）金属表面的行为。通过研究这两种IL纳米液滴的动态铺展、接触角、随时间变化的结合能、均方位移、数量和电荷密度分布以及取向分布，来揭示固液相互作用。特别地，研究了面心立方金属表面[Cu(100)、Cu(111)、Pt(100)和Pt(111)]不同晶体学面的作用和重要性。结果表明，各种性质在很大程度上由金属基底不同晶体学面的结构所决定。晶面的性质（例如，原子排列对称性、密堆积程度和晶胞尺寸）导致ILs在具有（111）指数的表面上扩展铺展，但在具有（100）指数的表面上则不然，而金属本身的性质也起到了一定作用。
