Effect of Hydration Layer on the Adsorption of Dodecane Collector on Low-Rank Coal: A Molecular Dynamics Simulation Study

The hydration layer has a significant effect on the adsorption behavior of reagents during the flotation process of low-rank coal. Understanding the effect of hydration layer on the adsorption of common collectors on low-rank coal is a prerequisite for proposing a new enhanced coal floatation method...
Ausführliche Beschreibung

Gespeichert in:

Autor*in:	Lingyun Liu [verfasserIn] Erle Qiao [verfasserIn] Liang Shen [verfasserIn] Fanfei Min [verfasserIn] Changguo Xue [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2020

Schlagwörter:	low-rank coal hydration layer adsorption molecular dynamics simulation

Übergeordnetes Werk:	In: Processes - MDPI AG, 2013, 8(2020), 1207, p 1207
Übergeordnetes Werk:	volume:8 ; year:2020 ; number:1207, p 1207

Links:	Link aufrufen Link aufrufen Link aufrufen Journal toc

DOI / URN:	10.3390/pr8101207

Katalog-ID:	DOAJ079327362

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520			\|a The hydration layer has a significant effect on the adsorption behavior of reagents during the flotation process of low-rank coal. Understanding the effect of hydration layer on the adsorption of common collectors on low-rank coal is a prerequisite for proposing a new enhanced coal floatation method. In this study, a smooth low-rank coal surface model with a density of 1.2 g/cm<sup<3</sup< was constructed and compared with the XPS results. Three different systems, coal-water, coal-collector, and coal-water-collector, were constructed. Molecular dynamics method was applied to study the adsorption behaviors of water and dodecane molecules. Simulation results revealed that a stable hydration layer with a thickness of about 5 Å was formed due to the strong attraction of coal surface. The negative value of interaction energy (IE) indicated that dodecane molecules could spontaneously adsorb on the coal surface. Dodecane molecules were successfully adsorbed on the coal surface when it was located inside the hydration layer. While the dodecane molecule was outside the hydration layer, it could not pass through the hydration layer on the surface of low-rank coal.
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allfields	10.3390/pr8101207 doi (DE-627)DOAJ079327362 (DE-599)DOAJ3533809a9ca242dc8501cee1c5752260 DE-627 ger DE-627 rakwb eng TP1-1185 QD1-999 Lingyun Liu verfasserin aut Effect of Hydration Layer on the Adsorption of Dodecane Collector on Low-Rank Coal: A Molecular Dynamics Simulation Study 2020 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The hydration layer has a significant effect on the adsorption behavior of reagents during the flotation process of low-rank coal. Understanding the effect of hydration layer on the adsorption of common collectors on low-rank coal is a prerequisite for proposing a new enhanced coal floatation method. In this study, a smooth low-rank coal surface model with a density of 1.2 g/cm<sup<3</sup< was constructed and compared with the XPS results. Three different systems, coal-water, coal-collector, and coal-water-collector, were constructed. Molecular dynamics method was applied to study the adsorption behaviors of water and dodecane molecules. Simulation results revealed that a stable hydration layer with a thickness of about 5 Å was formed due to the strong attraction of coal surface. The negative value of interaction energy (IE) indicated that dodecane molecules could spontaneously adsorb on the coal surface. Dodecane molecules were successfully adsorbed on the coal surface when it was located inside the hydration layer. While the dodecane molecule was outside the hydration layer, it could not pass through the hydration layer on the surface of low-rank coal. low-rank coal hydration layer adsorption molecular dynamics simulation Chemical technology Chemistry Erle Qiao verfasserin aut Liang Shen verfasserin aut Fanfei Min verfasserin aut Changguo Xue verfasserin aut In Processes MDPI AG, 2013 8(2020), 1207, p 1207 (DE-627)750371439 (DE-600)2720994-5 22279717 nnns volume:8 year:2020 number:1207, p 1207 https://doi.org/10.3390/pr8101207 kostenfrei https://doaj.org/article/3533809a9ca242dc8501cee1c5752260 kostenfrei https://www.mdpi.com/2227-9717/8/10/1207 kostenfrei https://doaj.org/toc/2227-9717 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 8 2020 1207, p 1207
spelling	10.3390/pr8101207 doi (DE-627)DOAJ079327362 (DE-599)DOAJ3533809a9ca242dc8501cee1c5752260 DE-627 ger DE-627 rakwb eng TP1-1185 QD1-999 Lingyun Liu verfasserin aut Effect of Hydration Layer on the Adsorption of Dodecane Collector on Low-Rank Coal: A Molecular Dynamics Simulation Study 2020 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The hydration layer has a significant effect on the adsorption behavior of reagents during the flotation process of low-rank coal. Understanding the effect of hydration layer on the adsorption of common collectors on low-rank coal is a prerequisite for proposing a new enhanced coal floatation method. In this study, a smooth low-rank coal surface model with a density of 1.2 g/cm<sup<3</sup< was constructed and compared with the XPS results. Three different systems, coal-water, coal-collector, and coal-water-collector, were constructed. Molecular dynamics method was applied to study the adsorption behaviors of water and dodecane molecules. Simulation results revealed that a stable hydration layer with a thickness of about 5 Å was formed due to the strong attraction of coal surface. The negative value of interaction energy (IE) indicated that dodecane molecules could spontaneously adsorb on the coal surface. Dodecane molecules were successfully adsorbed on the coal surface when it was located inside the hydration layer. While the dodecane molecule was outside the hydration layer, it could not pass through the hydration layer on the surface of low-rank coal. low-rank coal hydration layer adsorption molecular dynamics simulation Chemical technology Chemistry Erle Qiao verfasserin aut Liang Shen verfasserin aut Fanfei Min verfasserin aut Changguo Xue verfasserin aut In Processes MDPI AG, 2013 8(2020), 1207, p 1207 (DE-627)750371439 (DE-600)2720994-5 22279717 nnns volume:8 year:2020 number:1207, p 1207 https://doi.org/10.3390/pr8101207 kostenfrei https://doaj.org/article/3533809a9ca242dc8501cee1c5752260 kostenfrei https://www.mdpi.com/2227-9717/8/10/1207 kostenfrei https://doaj.org/toc/2227-9717 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 8 2020 1207, p 1207
allfields_unstemmed	10.3390/pr8101207 doi (DE-627)DOAJ079327362 (DE-599)DOAJ3533809a9ca242dc8501cee1c5752260 DE-627 ger DE-627 rakwb eng TP1-1185 QD1-999 Lingyun Liu verfasserin aut Effect of Hydration Layer on the Adsorption of Dodecane Collector on Low-Rank Coal: A Molecular Dynamics Simulation Study 2020 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The hydration layer has a significant effect on the adsorption behavior of reagents during the flotation process of low-rank coal. Understanding the effect of hydration layer on the adsorption of common collectors on low-rank coal is a prerequisite for proposing a new enhanced coal floatation method. In this study, a smooth low-rank coal surface model with a density of 1.2 g/cm<sup<3</sup< was constructed and compared with the XPS results. Three different systems, coal-water, coal-collector, and coal-water-collector, were constructed. Molecular dynamics method was applied to study the adsorption behaviors of water and dodecane molecules. Simulation results revealed that a stable hydration layer with a thickness of about 5 Å was formed due to the strong attraction of coal surface. The negative value of interaction energy (IE) indicated that dodecane molecules could spontaneously adsorb on the coal surface. Dodecane molecules were successfully adsorbed on the coal surface when it was located inside the hydration layer. While the dodecane molecule was outside the hydration layer, it could not pass through the hydration layer on the surface of low-rank coal. low-rank coal hydration layer adsorption molecular dynamics simulation Chemical technology Chemistry Erle Qiao verfasserin aut Liang Shen verfasserin aut Fanfei Min verfasserin aut Changguo Xue verfasserin aut In Processes MDPI AG, 2013 8(2020), 1207, p 1207 (DE-627)750371439 (DE-600)2720994-5 22279717 nnns volume:8 year:2020 number:1207, p 1207 https://doi.org/10.3390/pr8101207 kostenfrei https://doaj.org/article/3533809a9ca242dc8501cee1c5752260 kostenfrei https://www.mdpi.com/2227-9717/8/10/1207 kostenfrei https://doaj.org/toc/2227-9717 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 8 2020 1207, p 1207
allfieldsGer	10.3390/pr8101207 doi (DE-627)DOAJ079327362 (DE-599)DOAJ3533809a9ca242dc8501cee1c5752260 DE-627 ger DE-627 rakwb eng TP1-1185 QD1-999 Lingyun Liu verfasserin aut Effect of Hydration Layer on the Adsorption of Dodecane Collector on Low-Rank Coal: A Molecular Dynamics Simulation Study 2020 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The hydration layer has a significant effect on the adsorption behavior of reagents during the flotation process of low-rank coal. Understanding the effect of hydration layer on the adsorption of common collectors on low-rank coal is a prerequisite for proposing a new enhanced coal floatation method. In this study, a smooth low-rank coal surface model with a density of 1.2 g/cm<sup<3</sup< was constructed and compared with the XPS results. Three different systems, coal-water, coal-collector, and coal-water-collector, were constructed. Molecular dynamics method was applied to study the adsorption behaviors of water and dodecane molecules. Simulation results revealed that a stable hydration layer with a thickness of about 5 Å was formed due to the strong attraction of coal surface. The negative value of interaction energy (IE) indicated that dodecane molecules could spontaneously adsorb on the coal surface. Dodecane molecules were successfully adsorbed on the coal surface when it was located inside the hydration layer. While the dodecane molecule was outside the hydration layer, it could not pass through the hydration layer on the surface of low-rank coal. low-rank coal hydration layer adsorption molecular dynamics simulation Chemical technology Chemistry Erle Qiao verfasserin aut Liang Shen verfasserin aut Fanfei Min verfasserin aut Changguo Xue verfasserin aut In Processes MDPI AG, 2013 8(2020), 1207, p 1207 (DE-627)750371439 (DE-600)2720994-5 22279717 nnns volume:8 year:2020 number:1207, p 1207 https://doi.org/10.3390/pr8101207 kostenfrei https://doaj.org/article/3533809a9ca242dc8501cee1c5752260 kostenfrei https://www.mdpi.com/2227-9717/8/10/1207 kostenfrei https://doaj.org/toc/2227-9717 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 8 2020 1207, p 1207
allfieldsSound	10.3390/pr8101207 doi (DE-627)DOAJ079327362 (DE-599)DOAJ3533809a9ca242dc8501cee1c5752260 DE-627 ger DE-627 rakwb eng TP1-1185 QD1-999 Lingyun Liu verfasserin aut Effect of Hydration Layer on the Adsorption of Dodecane Collector on Low-Rank Coal: A Molecular Dynamics Simulation Study 2020 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The hydration layer has a significant effect on the adsorption behavior of reagents during the flotation process of low-rank coal. Understanding the effect of hydration layer on the adsorption of common collectors on low-rank coal is a prerequisite for proposing a new enhanced coal floatation method. In this study, a smooth low-rank coal surface model with a density of 1.2 g/cm<sup<3</sup< was constructed and compared with the XPS results. Three different systems, coal-water, coal-collector, and coal-water-collector, were constructed. Molecular dynamics method was applied to study the adsorption behaviors of water and dodecane molecules. Simulation results revealed that a stable hydration layer with a thickness of about 5 Å was formed due to the strong attraction of coal surface. The negative value of interaction energy (IE) indicated that dodecane molecules could spontaneously adsorb on the coal surface. Dodecane molecules were successfully adsorbed on the coal surface when it was located inside the hydration layer. While the dodecane molecule was outside the hydration layer, it could not pass through the hydration layer on the surface of low-rank coal. low-rank coal hydration layer adsorption molecular dynamics simulation Chemical technology Chemistry Erle Qiao verfasserin aut Liang Shen verfasserin aut Fanfei Min verfasserin aut Changguo Xue verfasserin aut In Processes MDPI AG, 2013 8(2020), 1207, p 1207 (DE-627)750371439 (DE-600)2720994-5 22279717 nnns volume:8 year:2020 number:1207, p 1207 https://doi.org/10.3390/pr8101207 kostenfrei https://doaj.org/article/3533809a9ca242dc8501cee1c5752260 kostenfrei https://www.mdpi.com/2227-9717/8/10/1207 kostenfrei https://doaj.org/toc/2227-9717 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 8 2020 1207, p 1207
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callnumber-first	T - Technology
author	Lingyun Liu
spellingShingle	Lingyun Liu misc TP1-1185 misc QD1-999 misc low-rank coal misc hydration layer misc adsorption misc molecular dynamics simulation misc Chemical technology misc Chemistry Effect of Hydration Layer on the Adsorption of Dodecane Collector on Low-Rank Coal: A Molecular Dynamics Simulation Study
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topic_title	TP1-1185 QD1-999 Effect of Hydration Layer on the Adsorption of Dodecane Collector on Low-Rank Coal: A Molecular Dynamics Simulation Study low-rank coal hydration layer adsorption molecular dynamics simulation
topic	misc TP1-1185 misc QD1-999 misc low-rank coal misc hydration layer misc adsorption misc molecular dynamics simulation misc Chemical technology misc Chemistry
topic_unstemmed	misc TP1-1185 misc QD1-999 misc low-rank coal misc hydration layer misc adsorption misc molecular dynamics simulation misc Chemical technology misc Chemistry
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title	Effect of Hydration Layer on the Adsorption of Dodecane Collector on Low-Rank Coal: A Molecular Dynamics Simulation Study
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title_full	Effect of Hydration Layer on the Adsorption of Dodecane Collector on Low-Rank Coal: A Molecular Dynamics Simulation Study
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title_sort	effect of hydration layer on the adsorption of dodecane collector on low-rank coal: a molecular dynamics simulation study
callnumber	TP1-1185
title_auth	Effect of Hydration Layer on the Adsorption of Dodecane Collector on Low-Rank Coal: A Molecular Dynamics Simulation Study
abstract	The hydration layer has a significant effect on the adsorption behavior of reagents during the flotation process of low-rank coal. Understanding the effect of hydration layer on the adsorption of common collectors on low-rank coal is a prerequisite for proposing a new enhanced coal floatation method. In this study, a smooth low-rank coal surface model with a density of 1.2 g/cm<sup<3</sup< was constructed and compared with the XPS results. Three different systems, coal-water, coal-collector, and coal-water-collector, were constructed. Molecular dynamics method was applied to study the adsorption behaviors of water and dodecane molecules. Simulation results revealed that a stable hydration layer with a thickness of about 5 Å was formed due to the strong attraction of coal surface. The negative value of interaction energy (IE) indicated that dodecane molecules could spontaneously adsorb on the coal surface. Dodecane molecules were successfully adsorbed on the coal surface when it was located inside the hydration layer. While the dodecane molecule was outside the hydration layer, it could not pass through the hydration layer on the surface of low-rank coal.
abstractGer	The hydration layer has a significant effect on the adsorption behavior of reagents during the flotation process of low-rank coal. Understanding the effect of hydration layer on the adsorption of common collectors on low-rank coal is a prerequisite for proposing a new enhanced coal floatation method. In this study, a smooth low-rank coal surface model with a density of 1.2 g/cm<sup<3</sup< was constructed and compared with the XPS results. Three different systems, coal-water, coal-collector, and coal-water-collector, were constructed. Molecular dynamics method was applied to study the adsorption behaviors of water and dodecane molecules. Simulation results revealed that a stable hydration layer with a thickness of about 5 Å was formed due to the strong attraction of coal surface. The negative value of interaction energy (IE) indicated that dodecane molecules could spontaneously adsorb on the coal surface. Dodecane molecules were successfully adsorbed on the coal surface when it was located inside the hydration layer. While the dodecane molecule was outside the hydration layer, it could not pass through the hydration layer on the surface of low-rank coal.
abstract_unstemmed	The hydration layer has a significant effect on the adsorption behavior of reagents during the flotation process of low-rank coal. Understanding the effect of hydration layer on the adsorption of common collectors on low-rank coal is a prerequisite for proposing a new enhanced coal floatation method. In this study, a smooth low-rank coal surface model with a density of 1.2 g/cm<sup<3</sup< was constructed and compared with the XPS results. Three different systems, coal-water, coal-collector, and coal-water-collector, were constructed. Molecular dynamics method was applied to study the adsorption behaviors of water and dodecane molecules. Simulation results revealed that a stable hydration layer with a thickness of about 5 Å was formed due to the strong attraction of coal surface. The negative value of interaction energy (IE) indicated that dodecane molecules could spontaneously adsorb on the coal surface. Dodecane molecules were successfully adsorbed on the coal surface when it was located inside the hydration layer. While the dodecane molecule was outside the hydration layer, it could not pass through the hydration layer on the surface of low-rank coal.
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title_short	Effect of Hydration Layer on the Adsorption of Dodecane Collector on Low-Rank Coal: A Molecular Dynamics Simulation Study
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Effect of Hydration Layer on the Adsorption of Dodecane Collector on Low-Rank Coal: A Molecular Dynamics Simulation Study

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