Study of the Adsorption of Humic Acid with Zn2+ by Molecular Dynamic Simulation and Adsorption Experiments

  • Shengpeng Su
  • Yanfang Huang
  • Guihong HanEmail author
  • Zibiao Guo
  • Fengning Liu
Conference paper
Part of the The Minerals, Metals & Materials Series book series (MMMS)


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.


Humic acid Zn2+ Adsorption Molecular dynamic simulations 



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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Copyright information

© The Minerals, Metals & Materials Society 2019

Authors and Affiliations

  • Shengpeng Su
    • 1
  • Yanfang Huang
    • 1
  • Guihong Han
    • 1
    Email author
  • Zibiao Guo
    • 1
  • Fengning Liu
    • 1
  1. 1.School of Chemical Engineering and EnergyZhengzhou UniversityZhengzhouPeople’s Republic of China

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