A MOLECULAR DYNAMICS SIMULATION STUDY OF Fe-CONTAINING PALYGORSKITE
Abstract Fe is a common substituent in palygorskites (Plg), but its effect on the microscopic properties is unclear. In the current study, molecular dynamics (MD) simulations were carried out to investigate the effect of Fe on the properties of the nano-pores in Plg. The structures and dynamics of w...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Lu, Zhijun [verfasserIn] |
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| Format: |
Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2021 |
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| Schlagwörter: |
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| Anmerkung: |
© The Clay Minerals Society 2021 |
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| Übergeordnetes Werk: |
Enthalten in: Clays and clay minerals - Springer International Publishing, 1954, 69(2021), 4 vom: Aug., Seite 399-405 |
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| Übergeordnetes Werk: |
volume:69 ; year:2021 ; number:4 ; month:08 ; pages:399-405 |
| Links: |
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| DOI / URN: |
10.1007/s42860-021-00144-7 |
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OLC2077559721 |
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| 520 | |a Abstract Fe is a common substituent in palygorskites (Plg), but its effect on the microscopic properties is unclear. In the current study, molecular dynamics (MD) simulations were carried out to investigate the effect of Fe on the properties of the nano-pores in Plg. The structures and dynamics of water and $ Na^{+} $ ions in the pores were computed by analyzing the MD trajectories. The results revealed that for both Fe-containing and ordinary Plg, zeolitic water molecules can diffuse into the pores with very low mobility whereas Mg-coordinated water fails to escape. $ Na^{+} $ ions show no obvious diffusivity because they are fixed above the Si–Osix-membered rings. Detailed comparison indicates that Fe-substitution has no significant influence on the pore properties of Plg. | ||
| 650 | 4 | |a Fibrous clay mineral | |
| 650 | 4 | |a Iron | |
| 650 | 4 | |a Molecular dynamics simulation | |
| 650 | 4 | |a Palygorskite | |
| 700 | 1 | |a Zhou, Jinhong |4 aut | |
| 700 | 1 | |a Lu, Xiancai |4 aut | |
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10.1007/s42860-021-00144-7 doi (DE-627)OLC2077559721 (DE-He213)s42860-021-00144-7-p DE-627 ger DE-627 rakwb eng 550 VZ 13 ssgn Lu, Zhijun verfasserin aut A MOLECULAR DYNAMICS SIMULATION STUDY OF Fe-CONTAINING PALYGORSKITE 2021 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © The Clay Minerals Society 2021 Abstract Fe is a common substituent in palygorskites (Plg), but its effect on the microscopic properties is unclear. In the current study, molecular dynamics (MD) simulations were carried out to investigate the effect of Fe on the properties of the nano-pores in Plg. The structures and dynamics of water and $ Na^{+} $ ions in the pores were computed by analyzing the MD trajectories. The results revealed that for both Fe-containing and ordinary Plg, zeolitic water molecules can diffuse into the pores with very low mobility whereas Mg-coordinated water fails to escape. $ Na^{+} $ ions show no obvious diffusivity because they are fixed above the Si–Osix-membered rings. Detailed comparison indicates that Fe-substitution has no significant influence on the pore properties of Plg. Fibrous clay mineral Iron Molecular dynamics simulation Palygorskite Zhou, Jinhong aut Lu, Xiancai aut Enthalten in Clays and clay minerals Springer International Publishing, 1954 69(2021), 4 vom: Aug., Seite 399-405 (DE-627)129559369 (DE-600)221428-3 (DE-576)015019284 0009-8604 nnns volume:69 year:2021 number:4 month:08 pages:399-405 https://doi.org/10.1007/s42860-021-00144-7 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-TEC SSG-OLC-CHE SSG-OLC-GEO SSG-OLC-PHA SSG-OLC-DE-84 SSG-OPC-GGO GBV_ILN_21 GBV_ILN_69 AR 69 2021 4 08 399-405 |
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10.1007/s42860-021-00144-7 doi (DE-627)OLC2077559721 (DE-He213)s42860-021-00144-7-p DE-627 ger DE-627 rakwb eng 550 VZ 13 ssgn Lu, Zhijun verfasserin aut A MOLECULAR DYNAMICS SIMULATION STUDY OF Fe-CONTAINING PALYGORSKITE 2021 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © The Clay Minerals Society 2021 Abstract Fe is a common substituent in palygorskites (Plg), but its effect on the microscopic properties is unclear. In the current study, molecular dynamics (MD) simulations were carried out to investigate the effect of Fe on the properties of the nano-pores in Plg. The structures and dynamics of water and $ Na^{+} $ ions in the pores were computed by analyzing the MD trajectories. The results revealed that for both Fe-containing and ordinary Plg, zeolitic water molecules can diffuse into the pores with very low mobility whereas Mg-coordinated water fails to escape. $ Na^{+} $ ions show no obvious diffusivity because they are fixed above the Si–Osix-membered rings. Detailed comparison indicates that Fe-substitution has no significant influence on the pore properties of Plg. Fibrous clay mineral Iron Molecular dynamics simulation Palygorskite Zhou, Jinhong aut Lu, Xiancai aut Enthalten in Clays and clay minerals Springer International Publishing, 1954 69(2021), 4 vom: Aug., Seite 399-405 (DE-627)129559369 (DE-600)221428-3 (DE-576)015019284 0009-8604 nnns volume:69 year:2021 number:4 month:08 pages:399-405 https://doi.org/10.1007/s42860-021-00144-7 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-TEC SSG-OLC-CHE SSG-OLC-GEO SSG-OLC-PHA SSG-OLC-DE-84 SSG-OPC-GGO GBV_ILN_21 GBV_ILN_69 AR 69 2021 4 08 399-405 |
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10.1007/s42860-021-00144-7 doi (DE-627)OLC2077559721 (DE-He213)s42860-021-00144-7-p DE-627 ger DE-627 rakwb eng 550 VZ 13 ssgn Lu, Zhijun verfasserin aut A MOLECULAR DYNAMICS SIMULATION STUDY OF Fe-CONTAINING PALYGORSKITE 2021 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © The Clay Minerals Society 2021 Abstract Fe is a common substituent in palygorskites (Plg), but its effect on the microscopic properties is unclear. In the current study, molecular dynamics (MD) simulations were carried out to investigate the effect of Fe on the properties of the nano-pores in Plg. The structures and dynamics of water and $ Na^{+} $ ions in the pores were computed by analyzing the MD trajectories. The results revealed that for both Fe-containing and ordinary Plg, zeolitic water molecules can diffuse into the pores with very low mobility whereas Mg-coordinated water fails to escape. $ Na^{+} $ ions show no obvious diffusivity because they are fixed above the Si–Osix-membered rings. Detailed comparison indicates that Fe-substitution has no significant influence on the pore properties of Plg. Fibrous clay mineral Iron Molecular dynamics simulation Palygorskite Zhou, Jinhong aut Lu, Xiancai aut Enthalten in Clays and clay minerals Springer International Publishing, 1954 69(2021), 4 vom: Aug., Seite 399-405 (DE-627)129559369 (DE-600)221428-3 (DE-576)015019284 0009-8604 nnns volume:69 year:2021 number:4 month:08 pages:399-405 https://doi.org/10.1007/s42860-021-00144-7 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-TEC SSG-OLC-CHE SSG-OLC-GEO SSG-OLC-PHA SSG-OLC-DE-84 SSG-OPC-GGO GBV_ILN_21 GBV_ILN_69 AR 69 2021 4 08 399-405 |
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10.1007/s42860-021-00144-7 doi (DE-627)OLC2077559721 (DE-He213)s42860-021-00144-7-p DE-627 ger DE-627 rakwb eng 550 VZ 13 ssgn Lu, Zhijun verfasserin aut A MOLECULAR DYNAMICS SIMULATION STUDY OF Fe-CONTAINING PALYGORSKITE 2021 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © The Clay Minerals Society 2021 Abstract Fe is a common substituent in palygorskites (Plg), but its effect on the microscopic properties is unclear. In the current study, molecular dynamics (MD) simulations were carried out to investigate the effect of Fe on the properties of the nano-pores in Plg. The structures and dynamics of water and $ Na^{+} $ ions in the pores were computed by analyzing the MD trajectories. The results revealed that for both Fe-containing and ordinary Plg, zeolitic water molecules can diffuse into the pores with very low mobility whereas Mg-coordinated water fails to escape. $ Na^{+} $ ions show no obvious diffusivity because they are fixed above the Si–Osix-membered rings. Detailed comparison indicates that Fe-substitution has no significant influence on the pore properties of Plg. Fibrous clay mineral Iron Molecular dynamics simulation Palygorskite Zhou, Jinhong aut Lu, Xiancai aut Enthalten in Clays and clay minerals Springer International Publishing, 1954 69(2021), 4 vom: Aug., Seite 399-405 (DE-627)129559369 (DE-600)221428-3 (DE-576)015019284 0009-8604 nnns volume:69 year:2021 number:4 month:08 pages:399-405 https://doi.org/10.1007/s42860-021-00144-7 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-TEC SSG-OLC-CHE SSG-OLC-GEO SSG-OLC-PHA SSG-OLC-DE-84 SSG-OPC-GGO GBV_ILN_21 GBV_ILN_69 AR 69 2021 4 08 399-405 |
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10.1007/s42860-021-00144-7 doi (DE-627)OLC2077559721 (DE-He213)s42860-021-00144-7-p DE-627 ger DE-627 rakwb eng 550 VZ 13 ssgn Lu, Zhijun verfasserin aut A MOLECULAR DYNAMICS SIMULATION STUDY OF Fe-CONTAINING PALYGORSKITE 2021 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © The Clay Minerals Society 2021 Abstract Fe is a common substituent in palygorskites (Plg), but its effect on the microscopic properties is unclear. In the current study, molecular dynamics (MD) simulations were carried out to investigate the effect of Fe on the properties of the nano-pores in Plg. The structures and dynamics of water and $ Na^{+} $ ions in the pores were computed by analyzing the MD trajectories. The results revealed that for both Fe-containing and ordinary Plg, zeolitic water molecules can diffuse into the pores with very low mobility whereas Mg-coordinated water fails to escape. $ Na^{+} $ ions show no obvious diffusivity because they are fixed above the Si–Osix-membered rings. Detailed comparison indicates that Fe-substitution has no significant influence on the pore properties of Plg. Fibrous clay mineral Iron Molecular dynamics simulation Palygorskite Zhou, Jinhong aut Lu, Xiancai aut Enthalten in Clays and clay minerals Springer International Publishing, 1954 69(2021), 4 vom: Aug., Seite 399-405 (DE-627)129559369 (DE-600)221428-3 (DE-576)015019284 0009-8604 nnns volume:69 year:2021 number:4 month:08 pages:399-405 https://doi.org/10.1007/s42860-021-00144-7 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-TEC SSG-OLC-CHE SSG-OLC-GEO SSG-OLC-PHA SSG-OLC-DE-84 SSG-OPC-GGO GBV_ILN_21 GBV_ILN_69 AR 69 2021 4 08 399-405 |
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a molecular dynamics simulation study of fe-containing palygorskite |
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A MOLECULAR DYNAMICS SIMULATION STUDY OF Fe-CONTAINING PALYGORSKITE |
| abstract |
Abstract Fe is a common substituent in palygorskites (Plg), but its effect on the microscopic properties is unclear. In the current study, molecular dynamics (MD) simulations were carried out to investigate the effect of Fe on the properties of the nano-pores in Plg. The structures and dynamics of water and $ Na^{+} $ ions in the pores were computed by analyzing the MD trajectories. The results revealed that for both Fe-containing and ordinary Plg, zeolitic water molecules can diffuse into the pores with very low mobility whereas Mg-coordinated water fails to escape. $ Na^{+} $ ions show no obvious diffusivity because they are fixed above the Si–Osix-membered rings. Detailed comparison indicates that Fe-substitution has no significant influence on the pore properties of Plg. © The Clay Minerals Society 2021 |
| abstractGer |
Abstract Fe is a common substituent in palygorskites (Plg), but its effect on the microscopic properties is unclear. In the current study, molecular dynamics (MD) simulations were carried out to investigate the effect of Fe on the properties of the nano-pores in Plg. The structures and dynamics of water and $ Na^{+} $ ions in the pores were computed by analyzing the MD trajectories. The results revealed that for both Fe-containing and ordinary Plg, zeolitic water molecules can diffuse into the pores with very low mobility whereas Mg-coordinated water fails to escape. $ Na^{+} $ ions show no obvious diffusivity because they are fixed above the Si–Osix-membered rings. Detailed comparison indicates that Fe-substitution has no significant influence on the pore properties of Plg. © The Clay Minerals Society 2021 |
| abstract_unstemmed |
Abstract Fe is a common substituent in palygorskites (Plg), but its effect on the microscopic properties is unclear. In the current study, molecular dynamics (MD) simulations were carried out to investigate the effect of Fe on the properties of the nano-pores in Plg. The structures and dynamics of water and $ Na^{+} $ ions in the pores were computed by analyzing the MD trajectories. The results revealed that for both Fe-containing and ordinary Plg, zeolitic water molecules can diffuse into the pores with very low mobility whereas Mg-coordinated water fails to escape. $ Na^{+} $ ions show no obvious diffusivity because they are fixed above the Si–Osix-membered rings. Detailed comparison indicates that Fe-substitution has no significant influence on the pore properties of Plg. © The Clay Minerals Society 2021 |
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A MOLECULAR DYNAMICS SIMULATION STUDY OF Fe-CONTAINING PALYGORSKITE |
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https://doi.org/10.1007/s42860-021-00144-7 |
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Zhou, Jinhong Lu, Xiancai |
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10.1007/s42860-021-00144-7 |
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2024-07-03T16:11:16.194Z |
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