Hypernetted chain approximation for the distribution of ions around a cylindrical electrode. II. Numerical solution for a model cylindrical polyelectrolyte
Hypernetted chain approximation for the distribution of ions around a cylindrical electrode. II. Numerical solution for a model cylindrical polyelectrolyte
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圆柱形电极周围离子分布的超网链近似。
DOI：
10.1063/1.449779
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发表时间：
1985
影响因子：
4.4
通讯作者：
D. Henderson
中科院分区：
文献类型：
--
作者：
Enrique Gonzales‐Tovar;M. Lozada;D. Henderson
通过一个简单的带电硬球/带电硬柱模型，考虑了溶液中离子的直径，研究了与圆柱形介质相关联的双电层结构.建立了超网链（HNC）方程（HNC/MSA版本），并进行了数值求解，给出了离子分布。对1 - 1和2 - 2电解质的浓度、离子直径、离子半径和电荷的各种值进行计算。使用这些离子分布，过量的电荷吸附等温线，zeta电位，和迁移率计算。这些量与非线性泊松-玻尔兹曼（PB）方程的结果进行了比较，在迁移率的情况下，与双链DNA的电泳测量结果进行了比较。结果表明，HNC的zeta电位是各种参数的非单调函数。
The structure of the electrical double layer associated with a cylindrical polyelectrolyte is studied through a simple charged hard sphere/charged hard cylinder model in which the diameter of the ions in the solution is considered. The hypernetted chain (HNC) equation (HNC/MSA version) is established and solved numerically giving the ionic distribution around the polyelectrolyte. Calculations are made for 1‐1 and 2‐2 electrolytes for various values of the concentration, ionic diameter, and polyelectrolyte radius and electrical charge. Using these ionic distributions, excess charge adsorption isotherms, zeta potentials, and mobilities are calculated. These quantities are compared with results of the nonlinear Poisson–Boltzmann (PB) equation and, in the case of the mobility, with electrophoresis measurements for double‐stranded DNA. Important quantitative and qualitative differences between the PB and HNC results are found. The HNC zeta potential is found to be nonmontonic function of various parameters, fo...