Molecular modelling in solvent extraction: Ionophores in pure solutions and at the liquid/liquid interface

Based on a variety of selected examples, we illustrate the power of molecul ar dynamics (MD) simulations to gain microscopic insights into systems invo lved in the liquid-liquid extraction of cations by macrocylic or acyclic io nophores such as calixarene derivatives, cryptands, podands. Explicit accou nt of solvation in the source phase (water), in the receiving phase (chloro form) and at the liquid-liquid interface demonstrates the active role of so lvent on the structural features of the extracted complexes and on the effe ct of counterions. Solvent also markedly contributes to the thermodynamics of cation complexation in homogeneous liquids and of transfer from one liqu id phase to the other.