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Journal of Structural Chemistry

2013 year, number 2

MICROSTRUCTURE OF CONCENTRATED SOLUTIONS IN THE WATERLITHIUM NITRATECALCIUM NITRATE TERNARY SYSTEM FROM MOLECULAR DYNAMICS SIMULATIONS

M. I. Averina, A. V. Egorov, V. I. Chizhik
Saint-Petersburg State University, Saint-Petersburg
Keywords: concentrated and multicomponent aqueous solutions, molecular dynamics method, microstructure

Abstract

Method of classical molecular dynamics simulated series solutions of the ternary system water—lithium nitratecalcium nitrate . Calculated radial distribution functions for different pairs of atoms , evaluated coordination numbers of cations and analyzed the nature of changes in the composition of the first solvation shells when the ratio of the components in the system being modeled . The article details the first sphere water molecules in solutions of various concentrations. Allocated 8 basic types entourage structure of the water molecule and its main characteristics , evaluated the probability of occurrence of these structures in the ternary system .