Molecular nanostructures of alcohols adsorbed in micropores of active carbons

作者：Tolmachev A M^*; Khondar' G O; Kucherov A V; Matveenko A S; Fomkin A A

来源：Protection of Metals and Physical Chemistry of Surfaces, 2013, 49(2): 158-165.

DOI：10.1134/S207020511302007X

Quantitative topological analysis of molecular nanostructures of alcohols adsorbed in a model pore of active carbon depending on the micropore width and temperature is carried out. The analysis is performed using a method (MDTG) that we suggested earlier. It is based on a combination of molecular-dynamic calculations and graph theory and allows detecting and recording all molecular nanostructures observed in each shot of the molecular-dynamic path; averaging the data for any amount of such shots thus obtaining "average" concentrations of associates (dimers, trimers, etc.); and then determining concentrations and characteristics of isomers (e.g., chains, branched chains, cycles, etc.), bond widths, angles, etc., in each group of associates.

• 出版日期2013-3