Abstract
The adsorption of humic acid with zinc ions was investigated with special emphasis on effects of the number of carboxyl groups dissociated by molecular dynamic simulations . The computational results were further confirmed by adsorption experiments. Molecular dynamic results demonstrated that the adsorption energies between humic acid and Zn2 + rose gradually with the increase of the number of carboxyl dissociated. Moreover, the adsorption energies between humic acid and zinc species in decreasing order were Zn\( \left( {{\text{H}}_{2} {\text{O}}} \right)_{6}^{2 + } \)> Zn(OH)\( \left( {{\text{H}}_{2} {\text{O}}} \right)_{5}^{ + } \)> Zn(OH)2(H2O)4, which can be attributed to the hydroxylation of zinc ions, reducing the electrostatic attraction of humic acid with Zn2 + . According to the adsorption experimental results, it was found that the pseudo-second-order kinetic model could be the best one to describe the adsorption process of Zn2 + onto humic acid surface. The pH-dependent experimental results indicated that the amount of Zn2 + adsorbed rose abruptly with the increase of pH at pH < 5, reaching the maximum at pH = 5, which were verified by means of zeta potential tests. This work can provide a better understanding of the adsorption between humic acid and Zn2 + at the microscopic scale.
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Acknowledgements
The authors acknowledge the financial support provided by the National Science Fund of China (No. 51674225, No. 51774252), and the Supercomputer Center in Zhengzhou University.
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Su, S., Huang, Y., Han, G., Guo, Z., Liu, F. (2019). Study of the Adsorption of Humic Acid with Zn2+ by Molecular Dynamic Simulation and Adsorption Experiments. In: Li, B., et al. Characterization of Minerals, Metals, and Materials 2019. The Minerals, Metals & Materials Series. Springer, Cham. https://doi.org/10.1007/978-3-030-05749-7_4
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