Express analysis of the structural properties of water clusters containing more than 12 water molecules and impurities

Abstract

An express analysis technique for the determination of the structural properties of water clusters with impurities and the number of contained water molecules more than 12 is developed. The technique is based on the derivation of three matrices for a water cluster, which makes it possible to write down the unique code characterizing its structure. The technique significantly decreases the computation time (approximately 104 times) in comparison with the procedure developed previously [1], and consequently, allows the analysis of the structural properties of aqueous systems with a large number of molecules on usual PCs. In order to illustrate the technique the code for the typical configuration of the (H2O)13 cluster is determined within the water model at a temperature of 268 K and a density of 0.99930 g/cm3.