“…Calculation and simulation for solving problems in chemical engineering are found to give reliable results (Cao et al, 2006;Sun et al, 2007;Tan et al, 2004), especially quantum chemical computations which are an increasingly important tool in chemical science and engineering. They are good approaches to theoretically select effective SLM carriers by providing the molecular structure-property relations, which is the key to bridge the relation of the carrier structures with their extractabilities.…”