温度对Al_2O_3吸附诺氟沙星的影响及其分子动力学模拟  

Effect of Temperature on the Adsorption of Norfloxacin onto Aluminum Oxide and Its Molecular Dynamics Simulations

作　　者：纪营雪[1,2] 王风贺[1] 顾中铸[2] 贡雪东[3] 

机构地区：[1]南京师范大学环境科学与工程系,南京210023 [2]南京师范大学能源与机械工程学院,南京210042 [3]南京理工大学化工学院,南京210094

出　　处：《化学通报》2014年第3期236-242,共7页Chemistry

基　　金：国家自然科学基金项目(41101287);江苏省科技支撑计划项目(BE2012758);江苏省普通高校研究生科研创新计划项目(CXLX13_388)资助

摘　　要：采用批量吸附实验及分子动力学（MD）模拟，分别从实验和理论角度研究了温度对氧化铝（Al2O3）吸附诺氟沙星（NOR）性能的影响。结果表明，NOR分子与Al2O3晶体表面存在相互作用，使得Al2O3可有效吸附NOR；对于不同的Al2O3初始投加浓度，在所设定的三个实验温度（293K，298K，303K）中，298K下NOR的吸附去除效率r298K最高，不同温度条件下的吸附去除效率依次为：r298K〉r293K〉r303K；MD模拟发现NOR分子与Al2O3的（012）晶面间的结合能（Eb）及NOR分子形变能（△Edeform）均有以下顺序：NOR—Al2O3（298K）〉NOR—Al2O3（293K）〉NORmAl2O3（303K），该规律与吸附实验结果一致。通过对MD模拟的对关联函数分析，理沦上揭示了Al2O3,对NOR的吸附主要为非键相互作用。通过对该体系293～303K间各温度的MD模拟，得出Al2O3吸附NOR的理沦最佳温度为298K。研究结果为明晰土壤中抗生素在Al2O2界面的微观吸附过程提供了理论依据。The effects of temperature on the adsorption of norfloxacin （NOR） onto aluminum oxide （Al2O3 ） were investigated by the batch adsorption experiments and simulated by using the molecular dynamics （MD） method. The results showed that NOR can be adsorbed effectively by Al2O3 through their interactions between NOR molecule and the surface of Al2O3 crystal, and the temperature is an important factor which can influence the adsorption efficiency obviously. With different initial dosages ofAl2O3 , the removal ratio （r） of NOR at 298K was the best among the selected temperatures of 293K, 298K and 303K, and its order is r298K 〉 r293K 〉 r303K. MD simulations revealed that both binding energies （Eh） and NOR deformation energies （△Edeform ） in the NOR-Al2O3 system have the same order of： NOR-Al2O3（298K） 〉 NOR-Al2O3（293K） 〉 NOR-Al2O3（303K）, which agree well with the experimental results. The analyses for radial distribution functions in the NOR-Al2O3 system indicated that NOR can be adsorbed effectively by Al2O3 crystal mainly through non-bond interactions. The further MD simulations between 293K and 303K showed that the theoretical optimal temperature is 298K for the adsorption of NOR onto Al2O3. This study will provide theoretical basis for understanding the microscopic adsorption process between antibiotics and Al2O3 interface in soil.

关 键 词：诺氟沙星(NOR) 氧化铝(Al2O3) 吸附温度分子动力学(MD)模拟 

分 类 号：O647.3[理学—物理化学]