Topology of intermolecular nanostructures of adsorbed and liquid ethanol

Based on the combination of molecular-dynamic calculations with the graph theory, a method for identifying and remembering all molecular nanostructures observed in each snapshot of a molecular-dynamic trajectory; averaging data for any number of such snapshots, i.e., estimating averaged concentrations of associates (dimers, trimers, etc.); and determining the concentrations and structural characteristics (bond lengths, angles, etc.) of corresponding structures (e.g., chains, branched chains, cycles, etc.) in each group of the associates is developed for the first time. The method is implemented as a software package, which is applied for the topological analysis of adsorbed and liquid ethanol and molecular nanostructures of different substances occurring in adsorbed or liquid states.