Topology of the supramolecular structures of alcohols adsorbed in micropores and liquid alcohols

A quantitative topological analysis of the supramolecular structures of alcohols adsorbed in a model pore of active carbon and liquid alcohols in function of the micropore width and temperature is performed. The analysis is carried out by a previously suggested method (MDGT) based on a combination of molecular dynamics calculations and graph theory and allowing to recognize and remember all the supramolecular structures observed in each snapshot of a molecular dynamics trajectory, average data for any number of such snapshots thus giving the “average” concentrations of associates (dimers, trimers, etc.), and then determine the concentrations and properties of the isomers (e.g. chains, branched chains, cycles, etc.), bond lengths, angles, etc. in each group of associates.