二元溶液在化学键合相上的吸附
Adsorption from binary solutions on chemically bonded phases
摘要：
本文利用密度泛函理论研究了液体混合物在末端接枝链改性的固体表面上的吸附。链被建模为自由连接的球体。流体分子是球形的。所有球形粒子都通过Lennard-Jones（12-6）势相互作用。Lennard-Jones（9-3）势描述了溶剂分子与基质的相互作用。研究了相对过量吸附等温线、表面层结构及其组成。以下参数对吸附的影响进行了讨论：接枝密度，接枝链的长度，溶剂分子与接枝链和与基板的相互作用，和接枝链中的活性基团的存在下。理论计算结果与实验观测结果一致。
英文摘要：
We use density functional theory to investigate adsorption of liquid mixtures on solid surfaces modified with end-grafted chains. The chains are modelled as freely joined spheres. The fluid molecules are spherical. All spherical species interact via the Lennard-Jones (12-6) potential. The Lennard-Jones (9-3) potential describes interactions of solvent molecules with the substrate. We study the relative excess adsorption isotherms, the structure of surface layer and its composition. The impact of the following parameters on adsorption is discussed: the grafting density, the grafted chain length, interactions of solvent molecules with grafted chains and with the substrate, and the presence of active groups in grafted chains. The theoretical results are consistent with experimental observations.
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