College of Environmental Science and Engineering, State Environmental Protection Engineering Center for Pollution Treatment and Control in Textile Industry, Donghua University, Shanghai, 201620, China.
Key Laboratory of Jiangxi Province for Persistent Pollutants Control and Resources Recycle, Nanchang Hangkong University, Nanchang, 330063, China.
J Mol Model. 2020 Nov 6;26(12):334. doi: 10.1007/s00894-020-04578-z.
This paper presented an effective way to select monomers to fabricate active layers for the thin-film composite (TFC) membrane at the molecular level. Five types of diamine monomers and six acid chloride monomers were firstly selected by a conformer search process. Then, the conceptual density functional theory (CDFT) method was adopted to examine the properties of these monomers. A few different molecular properties were calculated, including relative energy, hydrogen bond, global/local/difference local softness, hardness, chemical potential, and electrophilicity index. Similarly, polyamides that were the productions of interfacial polymerization reaction were also analyzed by CDFT. Our results showed that the mixture of trimesoyl chloride (TMC) and m-phenylenediamine (MPD) for the interfacial polymerization was ideal synthetic materials to fabricate the active layer of TFC membranes. Graphical abstract Polyamides synthesis by interfacial polymerization.
本文提出了一种在分子水平上选择用于制备薄膜复合（TFC）膜的活性层的单体的有效方法。首先通过构象搜索过程选择了五种类型的二胺单体和六种酰氯单体。然后，采用概念密度泛函理论（CDFT）方法来检查这些单体的性质。计算了一些不同的分子性质，包括相对能量、氢键、全局/局部/差分局部柔软性、硬度、化学势和电亲性指数。同样，通过 CDFT 分析界面聚合反应的产物聚酰胺。我们的结果表明，界面聚合反应中使用均苯三甲酰氯（TMC）和间苯二胺（MPD）的混合物是制备 TFC 膜活性层的理想合成材料。
