Structural phase transition of di-block polyampholyte

被引:12
作者
Shimizu, H
Uehara, K
Yamamoto, K
Hiwatari, Y [1 ]
机构
[1] Kanazawa Univ, Fac Sci, Dept Computat Sci, Kanazawa, Ishikawa 9201192, Japan
[2] Natl Res Council Canada, Steacie Inst Mol Sci, Ottawa, ON K1A 0R6, Canada
关键词
molecular dynamics simulation; multicanonical algorithm; constraint dynamics; charged polymer; Coulomb interaction; structural transition;
D O I
10.1080/08927029908022102
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We have performed both conventional canonical molecular dynamics (MD) and multicanonical MD (MMD) simulations for a single di-block polyampholyte in vacuum to investigate possible structural phase transitions. The conventional canonical MD simulation for temperature T* > 0.05 gives reliable results, since these are independent of the initial conformation. The MMD simulation results for temperature T* > 0.05 are in good agreement with those of the conventional canonical MD simulation. Glassy-like states are obtained when quenched into temperatures below T* similar to 0.05 with a straight chain structure as an initial conformation. On the other hand a spherical double helical structure is obtained when the temperature is gradually lowered to T* similar to 0.01. Also we find a stretched double helical structure at T* similar to 0.01 which changes to the spherical double helical structure by annealing and quenching.
引用
收藏
页码:285 / 301
页数:17
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