Importance of the Liquid−Liquid Interface in Assisted Ion Extraction: New Molecular Dynamics Studies of Cesium Picrate Extraction by a Calix[4]arene

摘要: We report a molecular dynamics study of key species involved in the liquid−liquid extraction cesium picrate salt by an important extractant molecule L (the 1,3-alternate-dimethoxy-calix[4]arene-crown-6) at chloroform−water interface, with main aim being to investigate effect (i) explicit representation polarization effects, (ii) concentration complexes, and (iii) volume/interfacial area ratio on their distribution interface. The outcome phase separation randomly mixed systems, consistently simulated polarizable force field pairwise additive 1−6−12 potentials, is found be quasi same, indicating that critically determines neither formation interface nor partitioning solutes. This first low (3 LCs+ Pic− per box) 1:1 chloroform/water mixture for complexed uncomplexed states cation, more concen...