화학공학소재연구정보센터
홈 로그인 로그아웃 연락처 사이트맵
Macromolecular Research, Vol.15, No.7, 610-616, December, 2007
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Developing Coarse-Grained Force Fields for Polystyrene with Different Chain Lengths from Atomistic Simulation
Shuling Rao, Xuejin Li, and Haojun Liang†
  • Hefei National Laboratory for Physical Sciences at Microscale, Department of Polymer Science and Engineering, University of Science and Technology of China, Hefei, Anhui 230026, China
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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 coarsegrained 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:coarse-grained;atomistic simulation;polystyrene
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