Textile Science and Engineering (한국섬유공학회지)

The Korean Fiber Society (한국섬유공학회)
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Molecular Dynamics Simulation of Poly(vinyl alcohol) Crystal with PCFF Force Field

폴리비닐알코올 결정의 분자동역학 시뮬레이션

  • Zheng, Hai-Lan (Department of Textile Engineering, Inga University) ;
  • Seoul, Chang (Department of Textile Engineering, Inga University)
  • 정해란 (인하대학교 섬유공학과) ;
  • 설창 (인하대학교 섬유공학과)
  • Published : 2002.06.01
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Abstract

Molecular simulation was performed to estimate crystal structure and physical properties of poly(vinyl alcohol)(PVA) crystal at the molecular level. Molecular dynamics(MD) was performed for 1$\times$12$\times$1 lattice cell which contains 2 PVA chains of 12 repeating unit long along b axis with sdiad content of 50%(atactic) and 65%. The PCFF force field was used throughout this study. MD was performed for 30-50 ps. The most stable P7h crystal obtained by MD with PCFF force field had reliablility index R of 0.19. The Young's modulus for the atactic PVA crystal was 278 GPa, which agrees well with the theoretical Young's modulus of 280 GPa.

Keywords

References

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