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202101006.pdf
文章编号： 16726987（2021）01003908； DOI： 10.16351/j.16726987.2021.01.006
孔毅， 崔哲， 王绍光， 徐环斐*， 田文德（青岛科技大学 化工学院，山东 青岛 266042）
摘要： 为了实现绿色化工，针对煤气化废水组成设计了废水处理流程，并采用分子模拟的方法探索萃取剂与待分离物系分子间相互作用，分析了萃取剂的萃取机理。首先通过煤气化流程模拟结果分析证明该流程产生大量含酚废水，因此选择甲基丙基酮（MPK）和甲基异丁基酮（MIBK）为废水处理流程的萃取剂以实现废水来源与废水处理的全流程模拟。由模拟结果验证了MPK和MIBK均能达到预期的萃取效果，而且MPK的处理效果更好。然后用量子力学的方法分别研究两种萃取剂与苯酚分子之间的稳定构型及相互作用能。相互作用是源自羟基和酮羰基的OH—O氢键，萃取剂萃取能力的大小由该氢键键能主导。计算结果表明：MPK的相互作用能低于MIBK，体系更稳定，因此MPK的萃取能力更高。使用Multiwfn、VMD等程序对体系进行静电势分析、约化密度梯度（RDG）分析和分子中的原子（AIM）分析进一步验证MPK的萃取能力大于MIBK。
关键词： 废水处理； 分子模拟； 萃取剂选择； 弱相互作用能
中图分类号： TQ 546文献标志码： A
引用格式： 孔毅， 崔哲， 王绍光， 等. 基于煤气化废水处理流程萃取剂选择的量子力学计算［J］. 青岛科技大学学报(自然科学版), 2021, 42(1): 3946.
KONG Yi， CUI Zhe， WANG Shaoguang， et al. Quantum mechanical calculation based on extractant selection in coal gasification wastewater treatment process［J］. Journal of Qingdao University of Science and Technology（Natural Science Edition), 2021, 42(1): 3946.
Quantum Mechanical Calculation Based on Extractant Selection in
Coal Gasification Wastewater Treatment ProcessKONG Yi， CUI Zhe， WANG Shaoguang， XU Huanfei， TIAN Wende
(College of Chemical Engineering, Qingdao University of Science and Technology, Qingdao 266042, China)
Abstract: In order to realize the green chemical industry, the wastewater treatment process was designed for the composition of coal gasification wastewater. The interaction between the extractant and the system which needed to be separated was explored by molecular simulation, and the extraction mechanism of the extractant was also analyzed in this paper. Firstly, the simulation results of coal gasification process show that this process produced a large amount of phenolic wastewater. Therefore, methyl propyl ketone (MPK) and methyl isobutyl ketone (MIBK) were selected as extractants in the wastewater treatment process to realize the simulation of the whole process of wastewater source and wastewater treatment. The simulation results verify that MPK and MIBK can achieve the expected extraction effect, and MPK was better at treating wastewater. Then the stable configurations and interaction energies between the two extractants and phenol molecules were studied by quantum mechanics.The interaction was the OH—O hydrogen bond derived from hydroxyl group and ketone carbonyl group. The extraction capacity of the extractant was dominated by the hydrogen bond energy. The calculation results show that the interaction energy of MPK is lower than that of MIBK, so the MPK system is more stable and has higher extraction capacity.Multiwfn, VMD and other programs are used for electrostatic potential analysis, reduced density gradient (RDG) analysis and atom in molecule (AIM) analysis to further verify that MPK′s extraction capacity is greater than MIBK.
Key words: wastewater treatment; molecular simulation; extractantselection; weak interaction energy
收稿日期： 20191223
基金项目： 国家自然科学基金项目(22008133).
作者简介： 孔毅(1996—),男,硕士研究生.*通信联系人.
