Molecular Dynamics Simulation of the Interaction between Common Metal Ions and Humic Acids
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 Ca<sup>2+</sup> and Mg<sup>...
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MDPI AG
2020-11-01
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Online Access: | https://www.mdpi.com/2073-4441/12/11/3200 |
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author | Xu Wu Yu Xia Lianhua Yuan Kaiyu Xia Yu Jiang Na Li Xuwen He |
author_facet | Xu Wu Yu Xia Lianhua Yuan Kaiyu Xia Yu Jiang Na Li Xuwen He |
author_sort | Xu Wu |
collection | DOAJ |
description | 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 Ca<sup>2+</sup> and Mg<sup>2+</sup> 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 Ca<sup>2+</sup>, Mg<sup>2+</sup> and COO<sup>−</sup> groups. Monodentate and bidentate coordinations have been found between Ca<sup>2+</sup> and COO<sup>−</sup> groups of different HA molecules in the same simulation system. Mg<sup>2+</sup> only has a monodentate coordination with COO<sup>−</sup> group. |
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language | English |
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spelling | doaj.art-944b33e23f4045a487d5e9cbed8676cd2023-11-20T21:04:44ZengMDPI AGWater2073-44412020-11-011211320010.3390/w12113200Molecular Dynamics Simulation of the Interaction between Common Metal Ions and Humic AcidsXu Wu0Yu Xia1Lianhua Yuan2Kaiyu Xia3Yu Jiang4Na Li5Xuwen He6School of Chemical and Environmental Engineering, China University of Mining and Technology (Beijing), Beijing 100083, ChinaSchool of Chemical and Environmental Engineering, China University of Mining and Technology (Beijing), Beijing 100083, ChinaSchool of Chemical and Environmental Engineering, China University of Mining and Technology (Beijing), Beijing 100083, ChinaSchool of Chemical and Environmental Engineering, China University of Mining and Technology (Beijing), Beijing 100083, ChinaSchool of Chemical and Environmental Engineering, China University of Mining and Technology (Beijing), Beijing 100083, ChinaSchool of Chemical and Environmental Engineering, China University of Mining and Technology (Beijing), Beijing 100083, ChinaSchool of Chemical and Environmental Engineering, China University of Mining and Technology (Beijing), Beijing 100083, ChinaHumic 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 Ca<sup>2+</sup> and Mg<sup>2+</sup> 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 Ca<sup>2+</sup>, Mg<sup>2+</sup> and COO<sup>−</sup> groups. Monodentate and bidentate coordinations have been found between Ca<sup>2+</sup> and COO<sup>−</sup> groups of different HA molecules in the same simulation system. Mg<sup>2+</sup> only has a monodentate coordination with COO<sup>−</sup> group.https://www.mdpi.com/2073-4441/12/11/3200humic acidsmetal ionsaggregationmolecular dynamics simulation |
spellingShingle | Xu Wu Yu Xia Lianhua Yuan Kaiyu Xia Yu Jiang Na Li Xuwen He Molecular Dynamics Simulation of the Interaction between Common Metal Ions and Humic Acids Water humic acids metal ions aggregation molecular dynamics simulation |
title | Molecular Dynamics Simulation of the Interaction between Common Metal Ions and Humic Acids |
title_full | Molecular Dynamics Simulation of the Interaction between Common Metal Ions and Humic Acids |
title_fullStr | Molecular Dynamics Simulation of the Interaction between Common Metal Ions and Humic Acids |
title_full_unstemmed | Molecular Dynamics Simulation of the Interaction between Common Metal Ions and Humic Acids |
title_short | Molecular Dynamics Simulation of the Interaction between Common Metal Ions and Humic Acids |
title_sort | molecular dynamics simulation of the interaction between common metal ions and humic acids |
topic | humic acids metal ions aggregation molecular dynamics simulation |
url | https://www.mdpi.com/2073-4441/12/11/3200 |
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