WSEAS Transactions on Systems
Print ISSN: 1109-2777, E-ISSN: 2224-2678
Volume 23, 2024
Local Structure of Atactic Polystyrene Investigated by Molecular Dynamics Method
Authors: , , , , ,
Abstract: Molecular dynamics computer simulation of three substances ethylbenzene (EB), pentastyrene (PS-5),
and polystyrene-25 (PS-25) was performed to investigate the local order of the phenyl rings in monomers and
side-chain polymers. Monomer molecules (EB) tend to be in T-configuration, which corresponds to isotropic
local structure. Phenyl rings in chained molecules PS-5 and PS-25 partly cooperate in both parallel-displaced and
“sandwich” configuration with π–π stacking. These configurations are locally anisotropic and lead to the increasing
of Kerr constant K. Analysis of the local structure was performed by calculating the cylindrical distribution
function.