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Investigations on the Chain Conformation of Weakly Charged Polyelectrolyte in Solvents by Using Efficient Hybrid Molecular Simulations
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  • Investigations on the Chain Conformation of Weakly Charged Polyelectrolyte in Solvents by Using Efficient Hybrid Molecular Simulations
  • Investigations on the Chain Conformation of Weakly Charged Polyelectrolyte in Solvents by Using Efficient Hybrid Molecular Simulations
저자명
Chun. Myung-Suk,Lee. Hyun-Su
간행물명
Macromolecular research
권/호정보
2002년|10권 6호|pp.297-303 (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 have investigated the microstructural properties of a weakly charged polyelectrolyte modeled with both Hookean spring and Debye-Huckel potential, by employing a novel hybrid scheme of molecular dynamics (MD) and Monte Carlo (MC) simulations. Although the off-lattice pivot step facilitates the earlier computations stage, it gives rise to oscillations and hinders the stable equilibrium state. In order to overcome this problem, we adopt the MC off-lattice pivot step in early stage only, and then switch the computation to a pure MD step. The result shows that the computational speed-up compared to the previous method is entirely above 10 to 50, without loss of the accuracy. We examined the conformations of polyelectrolyte in solvents in terms of the end-to-end distance, radius of gyration, and structure factor with variations of the screening effects of solvent and the monomer charges. The emphasis can favorably be given on the elongation behavior of a polyelectrolyte chain, with observing the simultaneous snapshots.