Borówko M, Rzysko W, Sokołowski S, Staszewski T
Department for the Modeling of Physico-Chemical Processes, Maria Curie-Skłodowska University, 20-031 Lublin, Poland.
J Phys Chem B. 2009 Apr 9;113(14):4763-70. doi: 10.1021/jp811143n.
A density functional approach to describe adsorption of Lennard-Jones fluids on a surface modified with grafted chains is proposed. The theory is extended to the solute retention in chromatography with chemically bonded phases. The chain molecules are modeled as freely jointed tangent spheres with end segments linked to the surface. The segments interact via Lennard-Jones potential. The effects of grafting density and molecular interactions are discussed. The results are compared with the Monte Carlo simulation data. The theory predicts the most important features of the retention process.
提出了一种描述 Lennard-Jones 流体在接枝链修饰表面上吸附的密度泛函方法。该理论扩展到化学键合相色谱中的溶质保留。链分子被建模为自由连接的切向球，其末端链段连接到表面。链段通过 Lennard-Jones 势相互作用。讨论了接枝密度和分子相互作用的影响。将结果与蒙特卡罗模拟数据进行了比较。该理论预测了保留过程的最重要特征。
