Extractants design based on modified genetic algorithm

A novel strategy for designing extractants by combining Mod. UNIFAC group contribution method with modified genetic algorithm was presented. In order to simplify the synthetical molecular form and link easily to the concatenated data set for calculating molecules' physicochemical properties, a new code scheme was established. For the sake of avoiding the disadvantages of genetic algorithm with converging early and losing easily globally optimal results, cross generation elitist selection, misplaced crossover and hysteresis mutation were improved. Because of the improvement of genetic algorithm, the molecules' output structures were stable and the forms were diversified. The methodology and design process for the molecular design were given. The computer program was developed. The feasibility and rationality of this method were verified by designing solvents for the extractive distillation processes of acetone-methanol. The results show that the prediction precision of relative volatility of this work is better than the document reported.