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《工程塑料应用》 2022年第11期
DOI:10.3969/j.issn.1001-3539.2022.11.008
有机铜抗菌聚酯材料的设计及理论研究
张建飞1,李晓军12,余三川2,王平2,谢克锋3
1.甘肃省教育考试院,兰州 730010; 2.宁波三邦超细纤维有限公司,浙江宁波 315000; 3.兰州交通大学化学化工学院,兰州 730070 
Design and Theoretical Study of Organic Copper Antibacterial Polyester Materials
Zhang Jianfei1, Li Xiaojun12, Yu Sanchuan2, Wang Ping2, Xie Kefeng3
1. Gansu Provincial Education Examinations Authority, Lanzhou 730010, China; 2. Ningbo Sanbang Microfiber Co., Ltd., Ningbo 315000, China; 3. College of Chemistry and Chemical Engineering, Lanzhou Jiaotong University, Lanzhou 730070, China 
摘要:设计了一系列与聚对苯二甲酸乙二酯(PET)聚合单体结构相似、支链长度和官能团不同的有机铜分子作为潜在的抗菌剂分子,通过密度泛函理论和分子动力学模拟抗菌剂分子稳定性、抗菌活性及其与PET的相容性。首先,通过密度泛函理论研究所设计抗菌剂的结构的极性、热稳定性、光敏稳定性及抗菌活性。然后,通过分子动力学方法研究了不同纺丝温度下有机铜抗菌剂在PET中的形成能和内聚能密度,探索抗菌剂分子与PET的相容性。最后,理论上筛选出邻苯二甲酸铜具有较好的稳定性,在300℃纺丝温度下不会分解,且与PET具有很好的相容性,可作为潜在的抗菌剂分子应用于PET中,该结果可为有机铜抗菌剂的制备提供指导。 
Abstract:A series of organic copper molecules with similar structure to polyethylene terephthalate (PET) monomer, different branch chain length and functional groups were designed as potential antibacterial molecules. The stability, antibacterial activity and compatibility of the antibacterial molecules and PET were simulated by density functional theory and molecular dynamics. Firstly, the polarity, thermal stability, photosensitive stability and antibacterial activity of the structure of the antibacterial agent were designed by density functional theory. Then, the formation energy and cohesive energy density of the organic copper antibacterial agent in PET at different spinning temperature were studied by molecular dynamics method, and the compatibility of antibacterial molecules and PET was explored. Finally, it is theoretically screened that copper phthalate has good stability, can not decompose at 300℃ of spinning temperature, and has good compatibility with PET. It can be used as a potential antibacterial agent molecule for PET, the result can provide guidance for the preparation of organic copper antibacterial agents. 
关键词:有机铜螯合物;聚对苯二甲酸乙二酯;抗菌剂;密度泛函理论;分子动力学 
Keywords:organic copper chelate; polyethylene terephthalate; antibacterial agent; density functional theory; molecular dynamics 
基金:浙江省博士后科研项目择优资助项目(ZJ2021089) 
本文引用格式:
张建飞,李晓军,余三川,等.有机铜抗菌聚酯材料的设计及理论研究[J].工程塑料应用,2022,50(11):49-54.
Zhang Jianfei,Li Xiaojun,Yu Sanchuan,et al. Design and theoretical study of organic copper antibacterial polyester materials[J]. Engineering Plastics Application,2022,50(11):49-54. 

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