Cargando…
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...
Autores principales: | , , , , , , , , |
---|---|
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 |
_version_ | 1783709202354536448 |
---|---|
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. |
format | Online Article Text |
id | pubmed-8209803 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
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 |
work_keys_str_mv | AT liuqian moleculardynamicssimulationofionadsorptionandligandexchangeonanorthoclasesurface AT zhangxuan moleculardynamicssimulationofionadsorptionandligandexchangeonanorthoclasesurface AT jiangbinbin moleculardynamicssimulationofionadsorptionandligandexchangeonanorthoclasesurface AT lijingfeng moleculardynamicssimulationofionadsorptionandligandexchangeonanorthoclasesurface AT liting moleculardynamicssimulationofionadsorptionandligandexchangeonanorthoclasesurface AT shaoxianzhen moleculardynamicssimulationofionadsorptionandligandexchangeonanorthoclasesurface AT caiweibin moleculardynamicssimulationofionadsorptionandligandexchangeonanorthoclasesurface AT wanghongyuan moleculardynamicssimulationofionadsorptionandligandexchangeonanorthoclasesurface AT zhangyuankun moleculardynamicssimulationofionadsorptionandligandexchangeonanorthoclasesurface |