Department for the Modeling of Physico-Chemical Processes, Maria Curie-Skłodowska University, 20-031 Lublin, Poland.
J Phys Chem B. 2012 Mar 15;116(10):3115-24. doi: 10.1021/jp300114y. Epub 2012 Mar 5.
A density functional study of adsorption from binary solutions on surfaces modified with tethered chains is presented. The tethered chains are modeled as freely jointed tangent spheres. The fluid molecules are spherical. All species interact via the Lennard-Jones (12-6) potential. The substrate is neutral with respect to all chain segments but the surface-binding segment, and it interacts with the fluid molecules via a Lennard-Jones (9-3) potential. Depending on the parameters of the model, different shapes of the relative excess adsorption isotherms are found. The density profiles of all components are analyzed. It is shown that the surface region is highly inhomogeneous. An influence of the grafting density, the length of grafted chains, the nature of the solution, and its composition on the adsorption mechanism and the structure of the bonded-phase is investigated. The theoretical predictions are consistent with the results of computer simulations and experimental data.
本文研究了通过带有链的表面从二元溶液中吸附的密度泛函。链被建模为自由连接的切线球。流体分子为球形。所有物种通过 Lennard-Jones（12-6）势相互作用。相对于所有链段，但表面结合段，基质是中性的，并且通过 Lennard-Jones（9-3）势与流体分子相互作用。根据模型的参数，可以找到不同形状的相对过剩吸附等温线。分析了所有成分的密度分布。结果表明，表面区域高度不均匀。研究了接枝密度、接枝链长度、溶液性质及其组成对吸附机制和键合相结构的影响。理论预测与计算机模拟和实验数据的结果一致。
