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Molecular Dynamics Simulation of Ion Adsorption and Ligand Exchange on an Orthoclase Surface

[Image: see text] Orthoclase (K-feldspar) is one of the natural inorganic materials, which shows remarkable potential toward removing heavy metal ions from aqueous solutions. Understanding the interactions of the orthoclase and metal ions is important in the treatment of saline wastewater. In this p...

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Autores principales: Liu, Qian, Zhang, Xuan, Jiang, Binbin, Li, Jingfeng, Li, Ting, Shao, Xianzhen, Cai, Weibin, Wang, Hongyuan, Zhang, Yuankun
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8209803/
https://www.ncbi.nlm.nih.gov/pubmed/34151076
http://dx.doi.org/10.1021/acsomega.1c00826
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author Liu, Qian
Zhang, Xuan
Jiang, Binbin
Li, Jingfeng
Li, Ting
Shao, Xianzhen
Cai, Weibin
Wang, Hongyuan
Zhang, Yuankun
author_facet Liu, Qian
Zhang, Xuan
Jiang, Binbin
Li, Jingfeng
Li, Ting
Shao, Xianzhen
Cai, Weibin
Wang, Hongyuan
Zhang, Yuankun
author_sort Liu, Qian
collection PubMed
description [Image: see text] Orthoclase (K-feldspar) is one of the natural inorganic materials, which shows remarkable potential toward removing heavy metal ions from aqueous solutions. Understanding the interactions of the orthoclase and metal ions is important in the treatment of saline wastewater. In this paper, molecular dynamics simulations were used to prove the adsorption of different ions onto orthoclase. The adsorption isotherms show that orthoclase has remarkable efficiency in the removal of cations at low ion concentrations. Aluminol groups are the preferential adsorption sites of cations due to higher negative charges. The adsorption types and adsorption sites are influenced by the valence, radius, and hydration stability of ions. Monovalent cations can be adsorbed in the cavities, whereas divalent cations cannot. The hydrated cation may form an outer-sphere complex or an inner-sphere complex in association with the loss of hydration water. Na(+), K(+), and Ca(2+) ions mainly undergo inner-sphere adsorption and Mg(2+) ions prefer outer-sphere adsorption. On the basis of simulation results, the mechanism of ion removal in the presence of orthoclase is demonstrated at a molecular level.
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spelling pubmed-82098032021-06-17 Molecular Dynamics Simulation of Ion Adsorption and Ligand Exchange on an Orthoclase Surface Liu, Qian Zhang, Xuan Jiang, Binbin Li, Jingfeng Li, Ting Shao, Xianzhen Cai, Weibin Wang, Hongyuan Zhang, Yuankun ACS Omega [Image: see text] Orthoclase (K-feldspar) is one of the natural inorganic materials, which shows remarkable potential toward removing heavy metal ions from aqueous solutions. Understanding the interactions of the orthoclase and metal ions is important in the treatment of saline wastewater. In this paper, molecular dynamics simulations were used to prove the adsorption of different ions onto orthoclase. The adsorption isotherms show that orthoclase has remarkable efficiency in the removal of cations at low ion concentrations. Aluminol groups are the preferential adsorption sites of cations due to higher negative charges. The adsorption types and adsorption sites are influenced by the valence, radius, and hydration stability of ions. Monovalent cations can be adsorbed in the cavities, whereas divalent cations cannot. The hydrated cation may form an outer-sphere complex or an inner-sphere complex in association with the loss of hydration water. Na(+), K(+), and Ca(2+) ions mainly undergo inner-sphere adsorption and Mg(2+) ions prefer outer-sphere adsorption. On the basis of simulation results, the mechanism of ion removal in the presence of orthoclase is demonstrated at a molecular level. American Chemical Society 2021-06-04 /pmc/articles/PMC8209803/ /pubmed/34151076 http://dx.doi.org/10.1021/acsomega.1c00826 Text en © 2021 The Authors. Published by American Chemical Society Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Liu, Qian
Zhang, Xuan
Jiang, Binbin
Li, Jingfeng
Li, Ting
Shao, Xianzhen
Cai, Weibin
Wang, Hongyuan
Zhang, Yuankun
Molecular Dynamics Simulation of Ion Adsorption and Ligand Exchange on an Orthoclase Surface
title Molecular Dynamics Simulation of Ion Adsorption and Ligand Exchange on an Orthoclase Surface
title_full Molecular Dynamics Simulation of Ion Adsorption and Ligand Exchange on an Orthoclase Surface
title_fullStr Molecular Dynamics Simulation of Ion Adsorption and Ligand Exchange on an Orthoclase Surface
title_full_unstemmed Molecular Dynamics Simulation of Ion Adsorption and Ligand Exchange on an Orthoclase Surface
title_short Molecular Dynamics Simulation of Ion Adsorption and Ligand Exchange on an Orthoclase Surface
title_sort molecular dynamics simulation of ion adsorption and ligand exchange on an orthoclase surface
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8209803/
https://www.ncbi.nlm.nih.gov/pubmed/34151076
http://dx.doi.org/10.1021/acsomega.1c00826
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