| In this dissertation, I review pertinent laboratory, computational, and analytical methods which have developed a picture of selective-membrane-based heavy-metal-ion separation. Experimental methods to apply an electrochemical gradient across the selective membrane to enhance the ion flux are presented. Poisson-Nernst-Planck theoretical model predictions of the ion fluxes are validated against the experimentally observed results for our electrode-membrane-electrolyte system. Molecular dynamics simulations to model and elucidate the structure, functionality, and solute partitioning of the selectivity layer are also presented. These large scale Potential of Mean Force (PMF) simulations are the first studies of solute transfer across this selectivity layer, which is an example of a liquid-liquid interface system. |
