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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(ΔEdeform)均有以下顺序:NOR-Al2O3(298K)>NOR-Al2O3(293K)>NOR-Al2O3(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,理论上揭示了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的理论最佳温度为298K。研究结果为明晰土壤中抗生素在Al2O3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 (Al2O3) on aluminum oxide (Al2O3) were investigated experimentally and theoretically using bulk adsorption experiments and molecular dynamics (MD) simulations. The results show that there is interaction between NOR and Al2O3 surface, which makes Al2O3 adsorb NOR effectively. For the initial concentration of Al2O3, the NOR concentration at 298K (293K, 298K, 303K) (R298K> r293K> r303K). The MD simulation found that the binding energy (Eb) between NOR and Al2O3 and the molecular energy of NOR ΔEdeform) has the following order: NOR-Al2O3 (298K)> NOR-Al2O3 (293K)> NOR-Al2O3 (303K). Through the analysis of the correlation function of MD simulation, it is theoretically revealed that the adsorption of NOR to Al 2 O 3 is mainly non-bond interaction. Through the MD simulation of each temperature between 293 ~ 303K in this system, the theoretical optimum temperature of adsorbing NOR for Al2O3 is 298K. The results provide a theoretical basis for clarifying the micro-adsorption process of antibiotics in the Al2O3 interface in soil.