Calculation of interfacial properties using molecular simulation with the reaction field method: Results for different water models

摘要

Coulombic interactions in molecular simulation are usually computed using the Ewald summation technique. This method is reliable for homogeneous and inhomogeneous systems but remarkably time consuming. This means a serious shortcoming in cases where unusually long simulation runs are necessary, for instance, during the calculation of interfacial properties, a subject of increasing interest. In homogeneous systems, the reaction field (RF) method can be alternatively used, reducing not only the computation time but also the difficulty of its implementation. However, it cannot be applied for inhomogeneous systems, at least from a strict formal point of view. In this paper, an analysis of the discrepancies in the computation of interfacial properties of water using the RF method is performed using constant volume biphasic Monte Carlo simulations, considering several of the most popular models available. The results show good quantitative agreement, within the simulation uncertainty, with the values obtained from the Ewald sums method. This result states the applicability of the RF method for interfacial properties calculation for this type of molecules.