Department for the Modeling of Physico-Chemical Processes, Maria Curie-Skłodowska University, 20-031 Lublin, Poland.
J Phys Chem B. 2013 Jan 31;117(4):1166-75. doi: 10.1021/jp3105979. Epub 2013 Jan 15.
We investigate the structure and adsorption of amphiphilic molecules at planar walls modified by tethered chain molecules using density functional theory. The molecules are modeled as spheres composed of a hydrophilic and hydrophobic part. The pinned chains are treated as tangentially jointed spheres that can interact with fluid molecules via orientation-dependent forces. Our density functional approach involves fundamental measure theory, thermodynamic perturbation theory for chains, and a mean-field approximation for describing the anisotropic interactions. We study the adsorption of the particles, focusing on the competition between the external field (due to the surface and due to attached chain molecules) and the interaction-induced ordering phenomena.
我们使用密度泛函理论研究了通过连接链分子修饰的平面壁的两亲分子的结构和吸附。这些分子被建模为由亲水和疏水部分组成的球体。固定链被视为切向连接的球体，可以通过取向相关的力与流体分子相互作用。我们的密度泛函方法涉及基本测量理论、链的热力学微扰理论以及描述各向异性相互作用的平均场近似。我们研究了粒子的吸附，重点是外部场（由于表面和连接链分子引起的）与相互作用诱导的有序现象之间的竞争。
