Department of Physical and Analytical Chemistry, Uppsala University, SE-751 23, Uppsala, Sweden.
J Phys Condens Matter. 2010 Oct 20;22(41):414103. doi: 10.1088/0953-8984/22/41/414103. Epub 2010 Sep 30.
A semi-stiff charged polymer with counterions and salt was investigated using a Monte Carlo method with the Wang-Landau sampling scheme. Simulations show the coexistence of thermodynamically stable structures-prolonged and compact (toroidal-like). The transition between the two states is accompanied by concentration fluctuations for the condensing agent. Compact structures are accompanied by more multivalent counterions than prolonged ones.
采用带有 Wang-Landau 抽样方案的蒙特卡罗方法研究了带有抗衡离子和盐的半刚性带电聚合物。模拟表明,热力学稳定结构-延长和紧凑(类环形)共存。两种状态之间的转变伴随着凝结剂的浓度波动。与延长结构相比,紧凑结构伴随着更多的多价抗衡离子。