Pizio O, Sokołowski S, Sokołowska Z
Instituto de Química, Universidad Nacional Autonoma de México, Circuito Exterior, Ciudad Universitaria, 04510 México, D.F., Mexico.
Department for the Modeling of Physico-Chemical Processes, Maria Curie-Skłodowska University, 20-031 Lublin, Poland.
J Chem Phys. 2014 May 7;140(17):174706. doi: 10.1063/1.4873438.
We investigate microscopic structure, adsorption, and electric properties of a mixture that consists of amphiphilic molecules and charged hard spheres in contact with uncharged or charged solid surfaces. The amphiphilic molecules are modeled as spheres composed of attractive and repulsive parts. The electrolyte component of the mixture is considered in the framework of the restricted primitive model (RPM). The system is studied using a density functional theory that combines fundamental measure theory for hard sphere mixtures, weighted density approach for inhomogeneous charged hard spheres, and a mean-field approximation to describe anisotropic interactions. Our principal focus is in exploring the effects brought by the presence of ions on the distribution of amphiphilic particles at the wall, as well as the effects of amphiphilic molecules on the electric double layer formed at solid surface. In particular, we have found that under certain thermodynamic conditions a long-range translational and orientational order can develop. The presence of amphiphiles produces changes of the shape of the differential capacitance from symmetric or non-symmetric bell-like to camel-like. Moreover, for some systems the value of the potential of the zero charge is non-zero, in contrast to the RPM at a charged surface.
我们研究了一种混合物的微观结构、吸附和电学性质,该混合物由两亲分子和带电硬球组成,与不带电或带电的固体表面接触。两亲分子被建模为由吸引部分和排斥部分组成的球体。混合物的电解质成分在受限原始模型(RPM)的框架内进行考虑。使用密度泛函理论对该系统进行研究,该理论结合了硬球混合物的基本度量理论、非均匀带电硬球的加权密度方法以及描述各向异性相互作用的平均场近似。我们主要关注的是探索离子的存在对壁上两亲颗粒分布的影响,以及两亲分子对固体表面形成的双电层的影响。特别是,我们发现,在某些热力学条件下,可以形成长程平移和取向有序。两亲分子的存在会使微分电容的形状从对称或非对称的钟形变为骆驼形。此外,对于某些系统,零电荷电位的值不为零,这与带电表面的RPM情况相反。