Long-range interactions in Monte Carlo simulation of confined water

Abstract

We investigate methods for the treatment of long-range interactions in the context of grand canonical Monte Carlo (GCMC) simulations of water adsorption in slit-shaped activated carbon pores. Several approaches, ranging from the simple minimum image convention to the more complex two-dimensional Ewald summations, are implemented and compared with respect to accuracy and speed of computation. The performance of some of these methods in GCMC is found to be significantly different from that in molecular dynamics applications. Of all the methods studied, one proposed by Heyes and van Swol was the most promising, providing the best balance between accuracy and speed. In our application, it was shown to be about 2 times faster than the fastest of the two-dimensional Ewald methods. We expect this conclusion to apply in general to systems that are periodic in two dimensions and finite in the third.