Molecular Modeling of Displacer-Surface Interactions and Chromatographic Selectivity (with Professor Breneman)

This project is employing state of the art computational chemistry developed by Professor Breneman in Chemistry to carry out a fundamental study into the nature of affinity in various ion exchange systems. A wide spectrum of homologous series of molecules are employed in chromatographic experiments and the data is correlated with fundamental descriptors of these molecules obtained form molecular modeling calculations. This objective of this project is to provide insight into the nature of affinity in ion exchange systems and to facilitate the design of new materials and novel displacer compounds. TAE-EDDFA and TAE-Wavelet (WCD) techniques are being used to characterize and model candidate structures from either virtual or physical libraries of compounds.
 

PIP Histogram and Property Density Curve for example molecule.