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Article

Molecular Dynamics Simulation of the Interaction between Common Metal Ions and Humic Acids

School of Chemical and Environmental Engineering, China University of Mining and Technology (Beijing), Beijing 100083, China
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Water 2020, 12(11), 3200; https://doi.org/10.3390/w12113200
Received: 13 September 2020 / Revised: 22 October 2020 / Accepted: 9 November 2020 / Published: 16 November 2020
(This article belongs to the Section Aquatic Systems—Quality and Contamination)
Humic acids (HAs) have important environmental and geochemical effects on soil, water environments and sediment. HAs strongly complex some metal ions, which affects the migration of metal ions and the colloidal aggregation of HA. Here, the complexation of Ca2+ and Mg2+ with HA in aqueous solution under neutral conditions has been systematically studied by molecular dynamics (MD) simulation. The results show that the aggregation of HA is caused by the complexation of HA and metal ions, mainly due to the intermolecular bridging between Ca2+, Mg2+ and COO groups. Monodentate and bidentate coordinations have been found between Ca2+ and COO groups of different HA molecules in the same simulation system. Mg2+ only has a monodentate coordination with COO group. View Full-Text
Keywords: humic acids; metal ions; aggregation; molecular dynamics simulation humic acids; metal ions; aggregation; molecular dynamics simulation
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MDPI and ACS Style

Wu, X.; Xia, Y.; Yuan, L.; Xia, K.; Jiang, Y.; Li, N.; He, X. Molecular Dynamics Simulation of the Interaction between Common Metal Ions and Humic Acids. Water 2020, 12, 3200. https://doi.org/10.3390/w12113200

AMA Style

Wu X, Xia Y, Yuan L, Xia K, Jiang Y, Li N, He X. Molecular Dynamics Simulation of the Interaction between Common Metal Ions and Humic Acids. Water. 2020; 12(11):3200. https://doi.org/10.3390/w12113200

Chicago/Turabian Style

Wu, Xu; Xia, Yu; Yuan, Lianhua; Xia, Kaiyu; Jiang, Yu; Li, Na; He, Xuwen. 2020. "Molecular Dynamics Simulation of the Interaction between Common Metal Ions and Humic Acids" Water 12, no. 11: 3200. https://doi.org/10.3390/w12113200

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