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Journal of Structural Chemistry

2017 year, number 4

TOPOLOGY OF SUPRAMOLECULAR STRUCTURES IN ETHANOL SOLUTIONS

A. M. Tolmachev, A. V. Klimov, K. V. Anuchin, D. A. Firsov
Moscow State University, Moscow, Russia
Keywords: этанол, супрамолекулярные структуры, молекулярная динамика, топологический анализ, ethanol, supramolecular structures, molecular dynamics, topological analysis

Abstract

A quantitative topological analysis of supramolecular structures in ethanol solutions with methanol, propanol, water, benzene, and hexane is performed by the MDGT method previously proposed by the authors. The method is based on a combination of molecular dynamics calculations and the graph theory, which enables the recognition and memorization of supramolecular structures observed in each snapshot of the molecular dynamic trajectory, the averaging of data for any number of these snapshots. Thus, the averaged concentrations of associates (dimers, trimers, etc.) are represented and then the concentrations and characteristics of isomers (e.g., chains, branched chains, rings, etc.), bond lengths, angles, etc. are determined in each group of associates.