Computer-aided Extractant Design For De-phenol Of Coal Chemical Wastewater

Though some commonly used extractants are efficient for extracting monohydric phenols from coal chemical wastewater,most of them cannot effectively remove polyphenols and other organic pollutants.Searching efficient and low loss extractant alternatives for phenol-bearing wastewater treatment is one of the key issues needed to be conquered in coal chemical industry.This paper focus on searching the potential novel extractants to removing the typical phenolic pollutants in coal chemical wastewater by computer-aided molecular design(CAMD),which will give valuable message for the further screening experiments and benefit the efficient screening of novel extractants.First,based on the Odele's structural constraints,some modifications were made for cyclic molecule generation in order to guarantee generating structurally feasible cyclic molecules with no more than two rings.Furthermore,for aromatic molecules,new constraints were added to help generate feasible aromatic molecules with less than two rings.Second,the decomposed method was adopted to solve the formulated Mixed Integer Non-linear Programming(MISNLP)problem of CAMD and a new feasible domain decomposition strategy was developed to improve computational efficiency.Third,virtual component method was introduced to simulate the extractant mixtures and the contaminant mixtures contained in coal chemical wastewater,based on this method,a new approach for designing extractants mixtures was proposed.Finally,extractants for typical phenolic contaminants in coking wastewater were designed,128 molecular structures were generated as extractant candidates for phenol removal and 1186 binary mixtures were generated as extractant mixture candidates for total contaminants removal.