A new boundary condition for computer simulations of interfacial systems

A new boundary condition for computer simulations of interfacial systems is presented. The simulation box used in this boundary condition is the asymmetric unit of space group Pb, and it contains only one interface. Compared to the simulation box using common periodic boundary conditions which contains two interfaces, the number of particles in the simulation is reduced by half. This boundary condition was tested against common periodic boundary conditions in molecular dynamic simulations of liquid water interacting with hydroxylated silica surfaces. It yielded results essentially identical to periodic boundary condition and consumed less CPU time for comparable statistics.