Liquid benzene confined between graphite surfaces. A constant pressure molecular dynamics study

Publisher Website
Google Scholar
Abstract
We derive expressions for the internal and external stress tensor for a molecular system which is periodic in two dimensions and confined by an external potential along the third dimension. Based on the external pressure, we propose an extended‐phase‐space constant pressure molecular dynamics simulation method. We apply this method to simulations of liquid benzene confined between two graphitesurfaces. The intramolecular interactions are thereby adopted from the amber force field, whereas the liquid‐surface interaction is described in terms of a static external potential acting on the benzene molecules. Our results test the method and provide a molecular picture of the surface induced structure of the liquid as well as its dynamical behavior near the surface. We find that the surface affects the structure of the liquid on a length scale significantly larger than the direct range of the liquid‐surface potential. Additionally, we observe a fast exchange of benzene molecules between the first and second liquid layer adjacent to the surface.