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Journal of Structural Chemistry

2013 year, number Приложение 2


A. M. Tolmachev, G. O. Khondar’, A. V. Kucherov, N. G. Kryuchenkova
Moscow State University, Russia
Keywords: molecular dynamics, alcohols, molecular nanostructures, topology


A quantitative topological analysis is conducted of the molecular nanostructures of liquid alcohols as a function of temperature. The analysis is necessary to solve the fundamental problem of the theory of solutions: finding the relationship between the macroparameters of liquids and the structure and properties of intermolecular associates. The analysis is performed using the previously proposed MDGT method, which is based on a combination of molecular dynamics calculations and graph theory. The method enables the recognition and saving of all molecular nanostructures observed in each snapshot of the molecular dynamics trajectory, averaging of data for any number of snapshots to present “averaged” concentrations of associates (dimers, trimers, etc.), and determination of the concentrations and characteristics of isomers (e.g., chains, branched chains, rings, etc.), bond lengths, angles, etc. in each group of associates.