THE SELECTION OF SOLVENTS FOR LIQUID-LIQUID-EXTRACTION

Liquid phase solute-solvent interaction energies have been computed using a molecular graphics system coupled with mainframe Monte Carlo simulations. A working relationship between the solute binding energy and the solvent selectivity has been derived and this provides a good correlation for a variety of solvents interacting with the toluene/heptane system. Similarly, a relationship between the solute binding energy and the partition coefficient has been derived and this has been tested for various solvents interacting with the phenol/water system. The temperature dependence of the solvent selectivity has been examined for organo-sulphur solvents interacting with the benzene/hexane system.