Thermodynamic and conformational insights into the phase transition of a single flexible homopolymer chain using replica exchange Monte Carlo method

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• 作者：Lei Wang ; Ningning Li ; Shiyan Xiao ; Haojun Liang
• 关键词：Coil ; globule transition ; Replica exchange Monte Carlo method ; Coarse ; grained model
• 刊名：Journal of Molecular Modeling
• 出版年：2014
• 出版时间：July 2014
• 年：2014
• 卷：20
• 期：7
• 全文大小：6,058 KB
• 参考文献：1. de Gennes PG (1979) Scaling concepts in polymer physics (Cornell University)
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• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Computer Applications in Chemistry
  Biomedicine
  Molecular Medicine
  Health Informatics and Administration
  Life Sciences
  Computer Application in Life Sciences
  
• 出版者：Springer Berlin / Heidelberg
• ISSN：0948-5023

文摘

The phase transition of a single flexible homopolymer chain in the limit condition of dilute solution is systematically investigated using a coarse-grained model. Replica exchange Monte Carlo method is used to enhance the performance of the conformation space exploration, and thus detailed investigation of phase behavior of the system can be provided. With the designed potentials, the coil-globule transition and the liquid–solid-like transition are identified, and the transition temperatures are measured with the conformational and thermodynamic analyses. Additionally, by extrapolating the coil-globule transition temperature, T Θ , and the liquid–solid-like transition temperature to the thermodynamic limit, N?→?∞, we found no “tri-critical-point in the current model.