A density functional approach to retention in chromatography with chemically bonded phases

作者：Borowko M^*; Sokolowski S; Staszewski T

来源：Journal of Chromatography A, 2011, 1218(5): 711-720.

DOI：10.1016/j.chroma.2010.12.029

• Density functional theory
• Theory of chromatography
• Bonded phases
• Reversed liquid chromatography

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.

• 出版日期2011-2-4