title: Integral equation theory for atactic polystyrene melt with a coarse-grained model.
abstract: In this work, an integral equation approach to investigate the atactic polystyrene (aPS) melt based on polymer reference interaction site model (PRISM) theory is proposed. The intramolecular structure factors, required as input to PRISM theory, are obtained from the semiflexible chain model. With a novel coarse-graining procedure and the explicit-atom molecular-dynamics (MD) simulations for aPS, the parameters needed for the coarse-grained model are obtained by using an automatic simplex optimization. These parameters can be used to describe the structure and thermodynamic properties of the complex aPS melt and good agreement is obtained between the theory and MD simulations. The proposed integral equation approach provides a basis for describing the structure and properties of PS nanocomposites where the application of molecular simulation is difficult.
authors.affiliation: Department of Chemical Engineering, Key Laboratory of Bioprocess of Beijing, Beijing University of Chemical Technology, Beijing 100029, China.
authors.forename: Lei
authors.initials: L
authors.lastname: Zhao
authors.forename: Yi-Gui
authors.initials: YG
authors.lastname: Li
authors.forename: Jianguo
authors.initials: J
authors.lastname: Mi
authors.forename: Chongli
authors.initials: C
authors.lastname: Zhong
mesh_terms: D000465:Algorithms; D002627:Chemistry, Physical / Q000379:methods*; D003198:Computer Simulation; D004548:Elasticity; D008956:Models, Chemical; D008958:Models, Molecular; D015233:Models, Statistical; D008968:Molecular Conformation; D011108:Polymers / Q000737:chemistry*; D011137:Polystyrenes / Q000737:chemistry*; D012542:Scattering, Radiation; D012995:Solubility; D013816:Thermodynamics; D014965:X-Rays
chemical_list: D011108:Polymers; D011137:Polystyrenes