Department for the Modeling of Physico-Chemical Processes, Maria Curie-Skłodowska University, 20031 Lublin, Poland.
J Chromatogr A. 2011 Feb 4;1218(5):711-20. doi: 10.1016/j.chroma.2010.12.029. Epub 2010 Dec 15.
A density functional approach to the retention in a chromatography with chemically bonded phases is developed. The bonded phase is treated as brush built of grafted polymers. The chain molecules are modelled as freely jointed spheres. Segments of all components interact with the surface via the hard wall potential whereas interactions between the segments are described by Lennard-Jones (12-6) potential. The structure of the bonded phase is investigated. The distribution of different solutes in the stationary phases is determined. An influence of the following parameters on the retention is analyzed: the grafting density, the grafted chains length, the strength of molecular interactions, the solute sizes, temperature. The theoretical predictions are consisted with numerous experimental results.
开发了一种用于化学键合相色谱保留的密度泛函方法。将键合相处理为接枝聚合物组成的刷。链分子被建模为自由连接的球体。所有组分的片段通过硬壁势与表面相互作用，而片段之间的相互作用则由 Lennard-Jones（12-6）势描述。研究了键合相的结构。确定了不同溶质在固定相中的分布。分析了以下参数对保留的影响：接枝密度、接枝链长度、分子相互作用强度、溶质尺寸、温度。理论预测与大量实验结果一致。
