title: Coarse-grain model of the benzene ring with para-substituents in the molecule.
abstract: 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 that the local structure derived from the coarse-grained model is very similar to that derived from the "united atoms" model.
authors.affiliation: Physical Faculty, Saint-Petersburg State University, Russia. vladimir@nmr.phys.spbu.ru
authors.forename: Vladimir S
authors.initials: VS
authors.lastname: Neverov
authors.forename: Andrei V
authors.initials: AV
authors.lastname: Komolkin