Related Experiment Video
Updated: Aug 13, 2026

Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level
Published on: September 26, 2016
Integral equation theory for atactic polystyrene melt with a coarse-grained model
Lei Zhao1, Yi-Gui Li, Jianguo Mi
1Department of Chemical Engineering, Key Laboratory of Bioprocess of Beijing, Beijing University of Chemical Technology, Beijing 100029, China.
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.
Related Concept Videos
Polymer Classification: Stereospecificity
Molecular Weight of Step-Growth Polymers
As the step-growth polymerization involves step-wise condensation of monomers, the molecular weight also builds up eventually. Consequently, high molecular weight polymers are obtained at the late stages of the polymerization, where 99% of monomers have been consumed.
The extent of the...
Polymer Classification: Crystallinity
Crystalline domains are the regions where polymer chains are aligned in an orderly manner and held together in proximity by intermolecular forces. For example, chains in the crystalline domains of polyethylene and nylon are bound together by van der Waals...
Determination of Molar Masses of Polymers II
Polymers: Molecular Weight Distribution
Free-Radical Chain Reaction and Polymerization of Alkenes

