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 Ca2+ and Mg2+ with HA in aqueous solution un...
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| Veröffentlicht in: | Water (Basel) 2020-11, Vol.12 (11), p.3200 |
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| creator | Wu, Xu Xia, Yu Yuan, Lianhua Xia, Kaiyu Jiang, Yu Li, Na He, Xuwen |
| 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 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. |
| doi_str_mv | 10.3390/w12113200 |
| format | Article |
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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.</description><identifier>ISSN: 2073-4441</identifier><identifier>EISSN: 2073-4441</identifier><identifier>DOI: 10.3390/w12113200</identifier><language>eng</language><publisher>Basel: MDPI AG</publisher><subject>Aqueous solutions ; Binding sites ; Calcium ; Calcium ions ; Complexation ; Energy ; Environmental effects ; Humic acid ; Humic acids ; Hydrogen bonds ; Magnesium ; Metal ions ; Molecular dynamics ; Monte Carlo simulation ; Petroleum chemicals ; Purification ; Sediments (Geology) ; Sewage ; Simulation ; Soil water ; Wastewater</subject><ispartof>Water (Basel), 2020-11, Vol.12 (11), p.3200</ispartof><rights>COPYRIGHT 2020 MDPI AG</rights><rights>2020. This work is licensed under http://creativecommons.org/licenses/by/3.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c331t-a4045f5c5d7dc826a02ae8e892731063696ebb88bffb8c3dc357544b60ced97d3</citedby><cites>FETCH-LOGICAL-c331t-a4045f5c5d7dc826a02ae8e892731063696ebb88bffb8c3dc357544b60ced97d3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids></links><search><creatorcontrib>Wu, Xu</creatorcontrib><creatorcontrib>Xia, Yu</creatorcontrib><creatorcontrib>Yuan, Lianhua</creatorcontrib><creatorcontrib>Xia, Kaiyu</creatorcontrib><creatorcontrib>Jiang, Yu</creatorcontrib><creatorcontrib>Li, Na</creatorcontrib><creatorcontrib>He, Xuwen</creatorcontrib><title>Molecular Dynamics Simulation of the Interaction between Common Metal Ions and Humic Acids</title><title>Water (Basel)</title><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 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.</description><subject>Aqueous solutions</subject><subject>Binding sites</subject><subject>Calcium</subject><subject>Calcium ions</subject><subject>Complexation</subject><subject>Energy</subject><subject>Environmental effects</subject><subject>Humic acid</subject><subject>Humic acids</subject><subject>Hydrogen bonds</subject><subject>Magnesium</subject><subject>Metal ions</subject><subject>Molecular dynamics</subject><subject>Monte Carlo simulation</subject><subject>Petroleum chemicals</subject><subject>Purification</subject><subject>Sediments (Geology)</subject><subject>Sewage</subject><subject>Simulation</subject><subject>Soil water</subject><subject>Wastewater</subject><issn>2073-4441</issn><issn>2073-4441</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><sourceid>ABUWG</sourceid><sourceid>AFKRA</sourceid><sourceid>AZQEC</sourceid><sourceid>BENPR</sourceid><sourceid>CCPQU</sourceid><sourceid>DWQXO</sourceid><recordid>eNpNUE1PwzAMjRBITGMH_kEkThw68tU2PU7jY5OYOAAXLlWaONCpTUaTatq_JzCEsA-2n-xn-yF0Scmc84rc7CmjlDNCTtCEkZJnQgh6-i8_R7MQtiSZqKTMyQS9bXwHeuzUgG8PTvWtDvi57RMQW--wtzh-AF67CIPSP1ADcQ_g8NL3fSo3EFWH194FrJzBqzFR4IVuTbhAZ1Z1AWa_cYpe7-9elqvs8elhvVw8ZppzGjMliMhtrnNTGi1ZoQhTIEFWrOSUFLyoCmgaKRtrG6m50TwvcyGagmgwVWn4FF0deXeD_xwhxHrrx8GllTUTBcurUiaaKZofu95VB3XrrI_po-QG0sXegW0TviirJCClhUgD18cBPfgQBrD1bmh7NRxqSupvues_ufkXHzNwmA</recordid><startdate>20201101</startdate><enddate>20201101</enddate><creator>Wu, Xu</creator><creator>Xia, Yu</creator><creator>Yuan, Lianhua</creator><creator>Xia, Kaiyu</creator><creator>Jiang, Yu</creator><creator>Li, Na</creator><creator>He, Xuwen</creator><general>MDPI AG</general><scope>AAYXX</scope><scope>CITATION</scope><scope>ABUWG</scope><scope>AFKRA</scope><scope>AZQEC</scope><scope>BENPR</scope><scope>CCPQU</scope><scope>DWQXO</scope><scope>PIMPY</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope></search><sort><creationdate>20201101</creationdate><title>Molecular Dynamics Simulation of the Interaction between Common Metal Ions and Humic Acids</title><author>Wu, Xu ; Xia, Yu ; Yuan, Lianhua ; Xia, Kaiyu ; Jiang, Yu ; Li, Na ; He, Xuwen</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c331t-a4045f5c5d7dc826a02ae8e892731063696ebb88bffb8c3dc357544b60ced97d3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>Aqueous solutions</topic><topic>Binding sites</topic><topic>Calcium</topic><topic>Calcium ions</topic><topic>Complexation</topic><topic>Energy</topic><topic>Environmental effects</topic><topic>Humic acid</topic><topic>Humic acids</topic><topic>Hydrogen bonds</topic><topic>Magnesium</topic><topic>Metal ions</topic><topic>Molecular dynamics</topic><topic>Monte Carlo simulation</topic><topic>Petroleum chemicals</topic><topic>Purification</topic><topic>Sediments (Geology)</topic><topic>Sewage</topic><topic>Simulation</topic><topic>Soil water</topic><topic>Wastewater</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Wu, Xu</creatorcontrib><creatorcontrib>Xia, Yu</creatorcontrib><creatorcontrib>Yuan, Lianhua</creatorcontrib><creatorcontrib>Xia, Kaiyu</creatorcontrib><creatorcontrib>Jiang, Yu</creatorcontrib><creatorcontrib>Li, Na</creatorcontrib><creatorcontrib>He, Xuwen</creatorcontrib><collection>CrossRef</collection><collection>ProQuest Central (Alumni Edition)</collection><collection>ProQuest Central UK/Ireland</collection><collection>ProQuest Central Essentials</collection><collection>ProQuest Central</collection><collection>ProQuest One Community College</collection><collection>ProQuest Central Korea</collection><collection>Publicly Available Content Database</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>ProQuest Central China</collection><jtitle>Water (Basel)</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Wu, Xu</au><au>Xia, Yu</au><au>Yuan, Lianhua</au><au>Xia, Kaiyu</au><au>Jiang, Yu</au><au>Li, Na</au><au>He, Xuwen</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Molecular Dynamics Simulation of the Interaction between Common Metal Ions and Humic Acids</atitle><jtitle>Water (Basel)</jtitle><date>2020-11-01</date><risdate>2020</risdate><volume>12</volume><issue>11</issue><spage>3200</spage><pages>3200-</pages><issn>2073-4441</issn><eissn>2073-4441</eissn><abstract>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.</abstract><cop>Basel</cop><pub>MDPI AG</pub><doi>10.3390/w12113200</doi><oa>free_for_read</oa></addata></record> |
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| source | Elektronische Zeitschriftenbibliothek - Frei zugängliche E-Journals; MDPI - Multidisciplinary Digital Publishing Institute |
| subjects | Aqueous solutions Binding sites Calcium Calcium ions Complexation Energy Environmental effects Humic acid Humic acids Hydrogen bonds Magnesium Metal ions Molecular dynamics Monte Carlo simulation Petroleum chemicals Purification Sediments (Geology) Sewage Simulation Soil water Wastewater |
| title | Molecular Dynamics Simulation of the Interaction between Common Metal Ions and Humic Acids |
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