Rydén Jens, Ullner Magnus, Linse Per
Physical Chemistry 1, Center for Chemistry and Chemical Engineering, Lund University, Sweden.
J Chem Phys. 2005 Jul 15;123(3):34909. doi: 10.1063/1.1949191.
The structure and phase behavior of oppositely charged macroions in solution have been studied with Monte Carlo simulations using the primitive model where the macroions and small ions are described as charged hard spheres. Size and charge symmetric, size asymmetric, and charge asymmetric macroions at different electrostatic coupling strengths are considered, and the properties of the solutions have been examined using cluster size distribution functions, structure factors, and radial distribution functions. At increasing electrostatic coupling, the macroions form clusters and eventually the system displays a phase instability, in analogy to that of simple electrolyte solutions. The relation to the similar cluster formation and phase instability occurring in solutions containing oppositely charged polymers is also discussed.
利用原始模型，通过蒙特卡罗模拟研究了溶液中带相反电荷的大离子的结构和相行为，其中大离子和小离子被描述为带电硬球。考虑了不同静电耦合强度下尺寸和电荷对称、尺寸不对称以及电荷不对称的大离子，并使用团簇尺寸分布函数、结构因子和径向分布函数研究了溶液的性质。随着静电耦合的增加，大离子形成团簇，最终系统表现出相不稳定性，这与简单电解质溶液类似。还讨论了与含相反电荷聚合物溶液中发生的类似团簇形成和相不稳定性的关系。
