Department for the Modeling of Physico-Chemical Processes, Maria Curie-Skłodowska University, 20-031 Lublin, Poland.
Institute of Agrophysics, Polish Academy of Sciences, Doświadczalna 4, 20-290 Lublin, Poland.
J Chem Phys. 2013 Dec 14;139(22):224711. doi: 10.1063/1.4840715.
We apply a density functional theory to calculate the solvation force in the system involving Janus particles confined between two planar walls. Janus particles are modeled as spheres composed of attractive and repulsive parts and their orientation is described by the vectors representing internal degrees of freedom. We consider the cases of pores with identical walls, as well as the pores with competing walls (the so-called Janus-like pores). The density functional approach we employ combines fundamental measure theory with a mean-field approximation for the anisotropic interparticle interaction. We study how the solvation force and the orientational structure of confined particles depend on the competition between the surface field and the interactions between confined molecules and on the parameters of the model such as temperature and density. It is shown that the anisotropic interaction between the confined molecules and the character of the walls significantly influence the solvation force.
我们应用密度泛函理论计算了存在于两个平板壁之间的 Janus 粒子体系中的溶剂化力。Janus 粒子被建模为由吸引和排斥部分组成的球体，它们的取向由代表内部自由度的向量来描述。我们考虑了具有相同壁的孔隙以及具有竞争壁的孔隙（所谓的类 Janus 孔隙）的情况。我们采用的密度泛函方法将基元测量理论与各向异性粒子间相互作用的均场近似相结合。我们研究了溶剂化力和受限粒子的取向结构如何取决于表面场之间的竞争以及受限分子之间的相互作用以及模型的参数（如温度和密度）。结果表明，受限分子之间的各向异性相互作用以及壁的性质对溶剂化力有显著影响。
