Computational physics is the study of scientific problems using computational methods; it combines computer science, physics and applied mathematics to develop scientific solutions to complex problems. We mostly focus on materials science and implement different programs for empirical and semi-empirical calculations.
Chromatography is a biophysical technique used to separate mixtures in analytical chemistry. The underlying principles of separation are dependent on the type of molecular interactions and the actual size of the components of the mixture. There are many types of chromatography in use in the laboratory but one of the most versatile is High performance liquid chromatography. The stationary phase generally consists of modified silica gel whose surface has organic chains i.e. octadecylsilane while the mobile phase is usually a mixture of solvents of water and methanol or acetonitrile.
In my previous work, we deployed molecular dynamics simulation techniques to try and deduce the level and types of interactions that occur between an analyte and the mobile phase at different compositions of the mobile phase. This study allowed us to explore the possible applications of these simulations in replicating the expected experimental results. In this work the same approach will be used but we will be studying the interactions of the mobile phase with the stationary phase to try and show the applicability of the Density Functional Theory and its counterparts to such systems.