화학공학소재연구정보센터
홈 로그인 로그아웃 연락처 사이트맵
Macromolecular Research, Vol.11, No.5, 393-397, October, 2003
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A Novel Simulation Architecture of Configurational-Bias Gibbs Ensemble Monte Carlo for the Conformation of Polyelectrolytes Partitioned in Confined Spaces
Myung-Suk Chun†
  • Complex Fluids Research Team, Korea Institute of Science and Technology (KIST), PO Box 131, Cheongryang, Seoul 130-650, Korea
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By applying a configurational-bias Gibbs ensemble Monte Carlo algorithm, priority simulation results regarding the conformation of non-dilute polyelectrolytes in solvents are obtained. Solutions of freely-jointed chains are considered, and a new method termed strandwise configurational-bias sampling is developed so as to effectively overcome a difficulty on the transfer of polymer chains. The structure factors of polyelectrolytes in the bulk as well as in the confined space are estimated with variations of the polymer charge density.
Keywords:polyelectrolyte;configurational-bias;Gibbs ensemble Monte Carlo;chain conformation;structure factor;Debye-Huckel interaction.
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