TY - JOUR

T1 - Coarse-grain model of the benzene ring with para-substituents in the molecule

AU - Neverov, Vladimir S.

AU - Komolkin, Andrei V.

PY - 2012

Y1 - 2012

N2 - A new two-site coarse-grain model of the benzene ring with substituents in the para-position is proposed for use with multiscale simulations. The model uses a modified Lennard-Jones potential and introduces an additional shifting parameter to the description of the atom-atom interactions. Furthermore, the model separates sets of parameters of Van-der-Waals interactions into inter- and intramolecular. The shifting parameter is specified separately for each pair of atom types for both inter- and intramolecular interactions. The model itself consists of two superatoms. It allows for high speed calculations, “remembers” the benzene ring orientation in multiscale simulations, and can be used together with well-known sets of “united atoms” potentials. This model was tested on p-xylene, 1-ethyl-4-methylbenzene, and 1-methyl-4-propylbenzene. Structural properties for all three substances in the full-atomic model, the “united atoms” model, and the suggested coarse-grained model are discussed. The results demonstrate t

AB - A new two-site coarse-grain model of the benzene ring with substituents in the para-position is proposed for use with multiscale simulations. The model uses a modified Lennard-Jones potential and introduces an additional shifting parameter to the description of the atom-atom interactions. Furthermore, the model separates sets of parameters of Van-der-Waals interactions into inter- and intramolecular. The shifting parameter is specified separately for each pair of atom types for both inter- and intramolecular interactions. The model itself consists of two superatoms. It allows for high speed calculations, “remembers” the benzene ring orientation in multiscale simulations, and can be used together with well-known sets of “united atoms” potentials. This model was tested on p-xylene, 1-ethyl-4-methylbenzene, and 1-methyl-4-propylbenzene. Structural properties for all three substances in the full-atomic model, the “united atoms” model, and the suggested coarse-grained model are discussed. The results demonstrate t

KW - coarse-grain model

KW - benzene ring

KW - multiscale simulations

KW - molecular dynamics

U2 - 10.1063/1.3688230

DO - 10.1063/1.3688230

M3 - Article

VL - 136

SP - 094102_1-14

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 9

ER -