Macromolecular Research

The Polymer Society of Korea (한국고분자학회)
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Developing Coarse-Grained Force Fields for Polystyrene with Different Chain Lengths from Atomistic Simulation

  • Rao, Shuling (Hefei National Laboratory for Physical Sciences at Microscale, Department of Polymer Science and Engineering, University of Science and Technology of China) ;
  • Li, Xuejin (Hefei National Laboratory for Physical Sciences at Microscale, Department of Polymer Science and Engineering, University of Science and Technology of China) ;
  • Liang, Haojun (Hefei National Laboratory for Physical Sciences at Microscale, Department of Polymer Science and Engineering, University of Science and Technology of China)
  • Published : 2007.12.31
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Abstract

We developed a coarse-grained force field and have extended it to polystyrene with longer chain length. A systematic method was introduced and was utilized to explain how the coarse-grained force field for polystyrene could be developed from the atomistic simulation in the paper. We elected to use polystyrene with different chain lengths of 20, 40 and 80 monomers in this study. In three cases, we utilized the same new mapping scheme. The coarse-grained force field does reproduce the bond, angle, and radial distribution of the atomistic model. The coarse-grained model proved successful, as shown by analyses of the static and dynamic properties of different chain lengths.

Keywords

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