Department for the Modeling of Physico-Chemical Processes, Maria Curie-Skłodowska University, 20-031 Lublin, Poland.
J Phys Chem B. 2013 Sep 5;117(35):10293-303. doi: 10.1021/jp4027546. Epub 2013 Aug 27.
The structure of grafted chain layers immersed in an explicit solvent consisting of chain molecules is studied using density functional theory. We consider bonded layers built of short grafted chains at a moderate grafting density. We investigate the grafted layers in contact with oligomeric solvents and oligomer-monomer solutions. The chain molecules are freely jointed spherical segments. The substrate is assumed to be inert with respect to the grafted chains. The mobile molecules interact with the surface via Lennard-Jones (9-3) potential. The interactions between mobile chains, monomers, as well as segments of the tethered chains are described by Lennard-Jones (12-6) potential. We discuss how the structure of the grafted chain layer depends on the length of mobile chains and strengths of grafted chain-oligomer, oligomer-substrate, oligomer-oligomer, and oligomer-monomer interactions. We study the impact of mixture composition on the height of the bonded layer for selected model systems. The results are consistent with previous experimental and simulation data.
使用密度泛函理论研究了浸在由链分子组成的显溶剂中的接枝链层的结构。我们考虑了在中等接枝密度下由短接枝链构建的键合层。我们研究了与低聚物溶剂和低聚物-单体溶液接触的接枝层。链分子是自由连接的球形片段。假定基底对接枝链是惰性的。移动分子通过 Lennard-Jones (9-3) 势能与表面相互作用。移动链、单体以及 tethered 链段之间的相互作用通过 Lennard-Jones (12-6) 势能来描述。我们讨论了接枝链层的结构如何取决于移动链的长度以及接枝链-低聚物、低聚物-基底、低聚物-低聚物和低聚物-单体相互作用的强度。我们研究了混合物组成对接枝层高度的影响，针对选定的模型体系进行了研究。结果与以前的实验和模拟数据一致。
