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Molecular Dynamic Study of A Polymeric Solution (II). Solvent Effect
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  • Molecular Dynamic Study of A Polymeric Solution (II). Solvent Effect
  • Molecular Dynamic Study of A Polymeric Solution (II). Solvent Effect
저자명
Oh. In Joon,Lee. Young Seek,Ree. Taikyue
간행물명
Bulletin of the Korean Chemical Society
권/호정보
1983년|4권 2호|pp.87-91 (5 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

Molecular dynamic method has been applied to a single polymer chain immersed in a solvent. The interactions for the pairs, of two solvent molecules (SS), of a chain element and a solvent molecules (CS), and of two non-neighbor chain elements (CC) are given by the Lennard-Jones potential, and the interaction between two bonded chain elements is given by a harmonic potential. We changed the CS interaction parameter ${varepsilon}_{CS}$ to 0.5, 1.0 and 2.0 times of the SS interaction ${varepsilon}_{SS}$. We calculated the pair correlation functions for the SS, CS, and CC pairs, end-to-end distance and radius of gyration with the varying ${varepsilon}_{CS}$ parameters. The results showed that a phase separation occurs between the polymer and solvent in the 0.5 system where ${varepsilon}_{CS}$ = 0.5 {varepsilon}_{SS}$. The autocorrelation functions for end-to-end distance and radius of gyration were also calculated.