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>...

Full description

Bibliographic Details
Main Authors:	Xu Wu, Yu Xia, Lianhua Yuan, Kaiyu Xia, Yu Jiang, Na Li, Xuwen He
Format:	Article
Language:	English
Published:	MDPI AG 2020-11-01
Series:	Water
Subjects:	humic acids metal ions aggregation molecular dynamics simulation
Online Access:	https://www.mdpi.com/2073-4441/12/11/3200

id	doaj-944b33e23f4045a487d5e9cbed8676cd
record_format	Article
spelling	doaj-944b33e23f4045a487d5e9cbed8676cd2020-11-25T04:03:49ZengMDPI AGWater2073-44412020-11-01123200320010.3390/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
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	Xu Wu Yu Xia Lianhua Yuan Kaiyu Xia Yu Jiang Na Li Xuwen He
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
author_facet	Xu Wu Yu Xia Lianhua Yuan Kaiyu Xia Yu Jiang Na Li Xuwen He
author_sort	Xu Wu
title	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_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_sort	molecular dynamics simulation of the interaction between common metal ions and humic acids
publisher	MDPI AG
series	Water
issn	2073-4441
publishDate	2020-11-01
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.
topic	humic acids metal ions aggregation molecular dynamics simulation
url	https://www.mdpi.com/2073-4441/12/11/3200
work_keys_str_mv	AT xuwu moleculardynamicssimulationoftheinteractionbetweencommonmetalionsandhumicacids AT yuxia moleculardynamicssimulationoftheinteractionbetweencommonmetalionsandhumicacids AT lianhuayuan moleculardynamicssimulationoftheinteractionbetweencommonmetalionsandhumicacids AT kaiyuxia moleculardynamicssimulationoftheinteractionbetweencommonmetalionsandhumicacids AT yujiang moleculardynamicssimulationoftheinteractionbetweencommonmetalionsandhumicacids AT nali moleculardynamicssimulationoftheinteractionbetweencommonmetalionsandhumicacids AT xuwenhe moleculardynamicssimulationoftheinteractionbetweencommonmetalionsandhumicacids
_version_	1724439111510523904

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

Similar Items