| Unified separation science not only describes the separation process of each technique, but is also instrumental to the further development of separation science. Previous developments of the theory have focused on macroscopic (often average) properties of separation systems: the average analyte migration rate, the steady state, resolution, sensitivity, precision, etc. On the other hand, microscopic/instantaneous behaviors are essential to understand complex phenomena, such as dynamic complexation, sweeping/stacking of sample analytes, and buffer depletion.;Using SimDCCE, a thorough study of affinity capillary electrophoresis (ACE) mechanisms was carried out. The regression methods for determining binding constants from ACE experiments require the assumption of instant establishment of the steady state condition which was examined in a variety of scenarios in the six cases defined by the order of the mobilities of the analyte, additive, and complex. The enumeration algorithm built upon computer simulation was developed to provide a fast and accurate alternative for determining binding constants when the assumption is invalid. The enumeration approach is equally applicable to binding studies using techniques such as NMR, chromatography, and optical methods.;The second part of my research is the application of CE in other research fields, including biochemistry, anesthesia, and forensic chemistry. A systematic optimization of exhaustive electrokinetic injection and sweeping processes was carried out to improve the reproducibility and sensitivity for the detection of amphetamine and its derivatives.;Computer simulation is one of the best ways to visualize the instantaneous behaviors of chemical/physical systems. The simulation model of dynamic complexation capillary electrophoresis (SimDCCE) is based on the differential mass transfer equation, the governing principle of analyte migration in all separation techniques. SimDCCE is highly efficient, and is the first to demonstrate the affinity interactions in capillary electrophoresis (CE) in real time or faster. SimDCCE is one big step towards the ultimate goal: the unified computer simulation of all separation techniques. |
