Atomistic Simulation Centre, Queen's University Belfast, Belfast BT7 1NN, UK.
Phys Chem Chem Phys. 2012 Feb 21;14(7):2475-82. doi: 10.1039/c2cp23459a. Epub 2012 Jan 16.
We investigate the structure of the [bmim][Tf(2)N]/silica interface by simulating the indentation of a thin (4 nm) [bmim][Tf(2)N] film by a hard nanometric tip. The ionic liquid/silica interface is represented in atomistic detail, while the tip is modelled by a spherical mesoscopic particle interacting via an effective short-range potential. Plots of the normal force (F(z)) on the tip as a function of its distance from the silica surface highlight the effect of weak layering in the ionic liquid structure, as well as the progressive loss of fluidity in approaching the silica surface. The simulation results for F(z) are in near-quantitative agreement with new AFM data measured on the same [bmim][Tf(2)N]/silica interface under comparable thermodynamic conditions.
我们通过模拟硬纳米尖端压入薄（4nm）[bmim][Tf2N]薄膜的过程来研究[bmim][Tf2N]/二氧化硅界面的结构。离子液体/二氧化硅界面以原子细节表示，而尖端通过具有有效短程势的球形介观粒子来建模。尖端与二氧化硅表面的距离作为函数的法向力（F（z））图突出了离子液体结构中弱分层以及在接近二氧化硅表面时流动性逐渐丧失的影响。F（z）的模拟结果与在可比热力学条件下在相同[bmim][Tf2N]/二氧化硅界面上测量的新 AFM 数据非常吻合。
