Simulation of a PEO based solid polyelectrolyte, comparison of the CMM and the Ewald summation method

Modeling of polyelectrolytes is very time consuming because of the strong long-range interactions between ions. Traditionally the Ewald summation method is used to calculate the non-bonding Van der Waals and Coulombic interactions. Recently a new much faster method called the cell multipole method (CMM), has been developed to model the non-bonding interactions. The use of the CMM makes the calculations dramatically faster compared to the duration of the calculation when the Ewald summation method is used. In this paper we compare the results of a spectral analysis, pair correlation study and dihedral angle study made for a solid amorphous polyelectrolyte by using both the Ewald summation method and the CMM. The simulated system contained poly(ethylene oxide) sulfonic acid anions, poly(ethylene oxide) (PEO), cations and water. There was no remarkable difference between the results obtained by using Ewald summation method or the CMM. Thus in future the calculations of similar systems can be made applying the fast CMM. (C) 1999 Elsevier Science Ltd. AU rights reserved.