HALOGEN AGGREGATION IN CHLOROBENZENE-o-DICHLOROBENZENE SOLUTIONS
E. S. Alekseev, T. V. Bogdan
Lomonosov Moscow State University, Moscow, Russia
Keywords: растворы хлорбензол, о-дихлорбензол, chlorobenzene-o-dichlorobenzene solutions, molecular dynamics simulation, local structure, halogen aggregation, radial angular distribution function, radial distribution function, self-diffusion coefficients, local dipole moments, молекулярно-динамическое моделирование, локальная структура, галоген-агрегация, функция радиально-углового распределения, функция радиального распределения, коэффициенты самодиффузии, локальные дипольные моменты
Abstract
The chlorobenzene (CB)- o -dichlorobenzene ( o -DCB) liquid system has been studied by classical molecular dynamics simulation over the entire range of concentrations. The structure of the solutions is characterized by using radial angular distribution functions for the distances between the planes of benzene rings and the angle between them, using radial distribution functions for the distances between chlorine atoms, and by calculating the self-diffusion coefficients and local dipole moments. Halogen aggregation in the pure components and solutions is analyzed. It is found that in pure CB, chlorine aggregates consisting of four to ten molecules are most likely to form. The sizes of chlorine aggregates increase with increasing o -DCB concentration, and at a o -DCB concentration of 0.50-1.00 ppm, an extended system of chlorine-chlorine contacts is formed. In pure o -DCB, the chlorine aggregation system includes 99% of the molecules of the simulated system. The agglomeration of solute molecules in the range of dilute solutions ( x < 0.1 ppm) is investigated.
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