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    Fe3O4/La-MOF吸附磷酸盐的影响因素相对重要性分析及分子动力学模拟

    Factors Relative Importance Analysis and Molecular Dynamics Simulation of Phosphate Adsorption by Fe3O4/La-MOF

    • 摘要: 磷是生物体生长不可或缺的关键营养元素,然而环境中过量磷的存在会触发水体富营养化问题,因此实施有效的磷回收措施极为迫切.研究旨在合成可磁回收的Fe3O4/La-MOF,设计正交实验并使用神经网络模型来进行吸附效果预测,同时使用分子动力学模拟分析磷酸盐在Fe3O4/La-MOF上的吸附过程.基于相对重要性分析确定了吸附磷酸盐的影响从大到小依次为初始磷酸盐浓度(54.0%)、吸附剂投加量(19.1%)、CO32-(7.5%)、SO42-(7.2%)、HCO3-(5.5%)、Cl-(3.2%)、NO3-(1.9%)和pH值(1.7%).分子动力学模拟揭示了Fe3O4/La-MOF对磷酸盐的吸附作用主要集中在La-MOF的大孔径以及小孔径表面.均方位移曲线和扩散系数进一步证实了磷酸盐较易吸附在La-MOF(010)的大孔径表面.该研究以期为Fe3O4/La-MOF在实际污水中磷的回收以及Fe3O4/La-MOF对磷酸盐的吸附机理提供技术参考和理论支撑.

       

      Abstract: Phosphorus is an indispensable key nutrient element for the growth of living organisms.However,the presence of excessive phosphorus in the environment can trigger eutrophication of water body.Therefore,it has become extremely urgent to implement effective phosphorus recovery measures.The aim of this study was to synthesize magnetically recoverable Fe3O4/La-MOF,design orthogonal experiments,and use a neural network model to predict adsorption performance.Molecular dynamics simulations were also employed to analyze the adsorption process of phosphate on Fe3O4/La-MOF.Based on relative importance analysis,the factors influencing phosphate adsorption were identified in descending order of importance as follows: initial phosphate concentration (54.0%),adsorbent dosage (19.1%),CO32-(7.5%),SO42-(7.2%),HCO3-(5.5%),Cl-(3.2%),NO3-(1.9%),and pH(1.7%).The molecular dynamics simulations further revealed that the adsorption of phosphate by Fe3O4/La-MOF mainly existed on the large- and small-pore surfaces of La-MOF.Meanwhile,the mean square displacement curves and diffusion coefficients confirmed that phosphate was more easily adsorbed on the large pore size surface of La-MOF(010).This study provided technical reference and theoretical support for the recovery of phosphorus from Fe3O4/La-MOF in real wastewater and the adsorption mechanism of phosphate on Fe3O4/La-MOF.

       

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