Department for the Modeling of Physico-Chemical Processes, Maria Curie-Skłodowska University, Lublin, Poland.
J Colloid Interface Sci. 2011 Apr 1;356(1):267-76. doi: 10.1016/j.jcis.2011.01.023. Epub 2011 Jan 12.
A density functional study of adsorption of oligomers on weakly attractive surfaces modified with grafted chains is presented. The chain molecules are modeled as freely jointed tangent spheres. The segments interact via Lennard-Jones (12-6) potentials. Two types of substrates are considered - a neutral surface and the Lennard-Jones (9,3) surface. The mechanism of adsorption is discussed. Depending on the system characteristics, the primary, secondary and ternary adsorption is found. The effects of selected factors on adsorption and separation of mixtures are analyzed.
本文采用密度泛函理论研究了接枝链修饰的弱吸引力表面上低聚物的吸附。链分子被建模为自由连接的切向球体。段之间通过 Lennard-Jones（12-6）势能相互作用。考虑了两种类型的基质 - 中性表面和 Lennard-Jones（9,3）表面。讨论了吸附机制。根据系统特性，发现了初级、次级和三元吸附。分析了选定因素对吸附和混合物分离的影响。
