Disjoining Pressure Decay Length in Room-Temperature Ionic Liquids: A Molecular Simulation Study
Darya L. Gurina, Е. Г. Одинцова, Yury A. Budkov
Abstract
We present all-atom molecular simulations to investigate the behavior of 1-ethyl-3-methylimidazolium tetrafluoroborate ([EMIM][BF 4 ]) in negatively charged carbon nanopores of different widths ( h = 5÷15 nm) and lengths ( l = 4÷10 nm). The goal of our study was to determine how the disjoining pressure varies as a function of the pore width at different lengths and to understand the influence of edge effects. Our results show that the edge effect decreases as the pore length increases. Using an exponential function, we can approximate the disjoining pressure at large pore widths and use this approximation to estimate the decay length that can correlate with the electrostatic screening length. The results agreed well with those of previous experimental studies.