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Developing Coarse-Grained Force Fields for Polystyrene with Different Chain Lengths from Atomistic Simulation
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  • Developing Coarse-Grained Force Fields for Polystyrene with Different Chain Lengths from Atomistic Simulation
  • Developing Coarse-Grained Force Fields for Polystyrene with Different Chain Lengths from Atomistic Simulation
저자명
Rao. Shuling,Li. Xuejin,Liang. Haojun
간행물명
Macromolecular research
권/호정보
2007년|15권 7호|pp.610-616 (7 pages)
발행정보
한국고분자학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

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.