聚甲醛树脂生产废液主要组分的分子作用机制研究  

Research on the Molecular Interaction Mechanisms of Components in Polyoxymethylene Resin Production Wastewater

作　　者：彭亮亮 刘彪 朱永宏 胡定凯 项栋 王强[2] Peng Liangliang;Liu Biao;Zhu Yonghong;Hu Dingkai;Xiang Dong;Wang Qiang(Xinjiang Guoye New Material Technology Co.,Ltd.,Xinjiang,830014;College of Chemical Engineering,Xinjiang University,Xinjiang,830017)

机构地区：[1]新疆国业新材料科技有限公司,新疆830014 [2]新疆大学化工学院,新疆830017

出　　处：《当代化工研究》2025年第6期70-72,共3页Modern Chemical Research

基　　金：新疆生产建设兵团第六师科技计划项目“聚甲醛有机废液回收项目”(项目编号:第2324号)。

摘　　要：采用量子化学计算方法,针对聚甲醛废液中的关键组分三聚甲醛(TOM)、水、甲醇和苯之间的分子间相互作用强度与模式展开研究。通过COSMO-RS模型,精细分析了这些分子间氢键形成的可能性及其非极性相互作用特点。研究结果显示,尽管苯与水或TOM之间的相互作用以较弱的范德华力为主,但在氢键结构上呈现出明显差异,苯与水形成多中心氢键网络,而与TOM则构建了单中心氢键结构,并且相对于水,苯与TOM的氢键连接点数量更多。对比水与苯、甲醇之间的相互作用强度,发现水与苯的氢键相对较弱,而水与甲醇间形成了较强的单中心氢键。研究揭示了苯作为潜在萃取剂,在从TOM-水混合物中分离TOM及其回收过程中的微观作用机制,不仅充实了对聚甲醛生产工艺中废液处理技术的理论认识,而且为提升TOM分离工艺的环保效能和经济效益提供了理论基础。The quantum chemical calculation method was employed to investigate the strength and mode of intermolecular interaction between key components of TOM,water,methanol,and benzene in polyoxymethylene waste liquid.The potential for hydrogen bond formation and the nonpolar interaction characteristics of these molecules were meticulously analyzed using the COSMO-RS model.The findings indicated that while the interactions between benzene and water or TOM were primarily governed by weak van der Waals forces,there was a notable disparity in the hydrogen bond structure.Specifically,benzene established a multicenter hydrogen bond network with water and formed a single-center hydrogen bond with TOM.Furthermore,benzene exhibited more hydrogen bond connection points with TOM than with water.In comparison to the interaction strength between water and benzene or methanol,the hydrogen bond between water and benzene appeared relatively weak.Conversely,a robust single-center hydrogen bond was observed between water and methanol.This research elucidates the microscopic mechanism through which benzene serves as a potential extractant in the separation of TOM from TOM-water mixtures and its subsequent recycling process.This not only augments our theoretical comprehension of waste liquid treatment technology in the polyoxymethylene production process but also offers a foundational framework for enhancing the environmental protection efficiency and economic viability of the TOM separation process.

关 键 词：聚甲醛 三聚甲醛 萃取 COSMO-RS模型 分子作用机制 

分 类 号：TQ323.5[化学工程—合成树脂塑料工业]