Hribar-Lee Barbara
Acta Chim Slov. 2012 Sep;59(3):528-35.
The applicability of the replica Ornstein-Zernike (ROZ) method, often used to explore the partly quenched systems, for studying ionic equilibria in membrane-like systems was investigated. A simple +1:-1 electrolyte solution was modelled as a primitive model electrolyte on the McMillan-Mayer level of approximation. The particles mimicking membrane were modelled as permeable hard spheres frozen in space in their positions. The ion-membrane potential was chosen to conform as closely as possible to the experimental data. The density profiles of ions near the membrane, as well as adsorption isotherms, were calculated using the ROZ equations complemented by the hypernetted chain (HNC) approximation. The method provides reasonable results in qualitative agreement with experimental observations.
研究了常用于探索部分淬火系统的复制奥恩斯坦-泽尔尼克(ROZ)方法在研究类膜系统中离子平衡方面的适用性。将一种简单的+1:-1电解质溶液在麦克米兰-迈耶近似水平上建模为原始模型电解质。模拟膜的粒子被建模为在空间中位置固定的可渗透硬球。选择离子-膜电势以尽可能接近实验数据。使用由超网链(HNC)近似补充的ROZ方程计算了膜附近离子的密度分布以及吸附等温线。该方法给出了与实验观测结果定性一致的合理结果。