COMPUTATIONAL SIMULATION OF MIGRATION AND DISPERSION IN FREE CAPILLARY ZONE ELECTROPHORESIS .1. DESCRIPTION OF THE THEORETICAL-MODEL

An instrument simulator was developed for high-performance capillary e lectrophoresis which allows for fast graphic illustration of the effec t of a large number of variables on the shape of the electropherogram. The input data of the separands are values of pK and mobilities at 25 degrees C and infinite dilution. The instrument parameters that can b e varied include capillary material, lengths, inside diameter, wall th ickness, zeta potential, cooling temperature, voltage, polarity and op en or closed mode. Hydrostatic injection is simulated, using time and pressure as variables. The following properties of the buffer can be v aried: pH, ionic strength and effective mobility of background electro lyte ions. The effective mobilities are corrected for temperature and concentration effects. Extra-column effects from injection and detecti on are taken into account, and also peak dispersion arising from elect roosmosis, diffusion, electromigration and heat production.