Structure of liquid chlorobenzene in the temperature range 293-343 K
E.S. Alekseev, T.V. Bogdan
Lomonosov Moscow State University, Moscow, 119991 Russia
Keywords: жидкий хлорбензол, структура жидкости, молекулярно-динамическое моделирование, температурная зависимость, агломераты, галоген-агрегация, функции радиально-углового распределения, функции радиального распределения, коэффициент самодиффузии, локальный дипольный момент, диэлектрическая проницаемость, liquid chlorobenzene, fluid structure, molecular dynamics simulation, temperature dependence, agglomerates, halogen aggregation, radial angular distribution functions, radial distribution functions, self-diffusion coefficient, local dipole moment, permittivity
Abstract
By the classical molecular dynamics method liquid chlorobenzene chlorobenzene is modeled in the temperature range 293-363 K. The radial angular distribution functions are calculated for the distances between the benzene ring planes and the angle between them; the radial distribution functions for the distances between the chlorine atoms; self-diffusion coefficients, local dipole moments, and the permittivity. In the whole temperature range the molecules are combined into agglomerates due to contacts between the chlorine atoms (halogen aggregation) and owing to specific interactions of benzene rings which result in their mainly parallel and perpendicular orientations in the first coordination sphere. Molecules in the agglomerates are mostly organized in the 1D motif: chains of chlorine atoms and stacks of benzene rings. With an increase in the temperature the structure of agglomerates is reorganized and changes are most obvious in temperature ranges 293-298 K, 313-323 K, and 343-353 K.
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