Effects of crystal chemistry on sodium oleate adsorption on fluorite surface investigated by molecular dynamics simulation

Zheng, R; Ren, Z; Gao, H; Chen, Z; Qian, Y; Li, Y

Effects of crystal chemistry on sodium oleate adsorption on fluorite surface investigated by molecular dynamics simulation

Zheng, R Ren, Z Gao, H Chen, Z

Qian, Y Li, Y

Permalink

Publication Type:: Journal Article
Citation:: Minerals Engineering, 2018, 124 pp. 77 - 85
Issue Date:: 2018-08-01

Closed Access

	Filename	Description	Size
	1-s2.0-S089268751830219X-main.pdf	Published Version	4.37 MB	Adobe PDF	View/Open

Copyright Clearance Process

Recently Added
In Progress
Closed Access

This item is closed access and not available.

Full metadata record

Field	Value	Language
dc.contributor.author	Zheng, R	en_US
dc.contributor.author	Ren, Z	en_US
dc.contributor.author	Gao, H	en_US
dc.contributor.author	Chen, Z https://orcid.org/0000-0003-0627-0856	en_US
dc.contributor.author	Qian, Y	en_US
dc.contributor.author	Li, Y	en_US
dc.date.issued	2018-08-01	en_US
dc.identifier.citation	Minerals Engineering, 2018, 124 pp. 77 - 85	en_US
dc.identifier.issn	0892-6875	en_US
dc.identifier.uri	http://hdl.handle.net/10453/134368
dc.description.abstract	© 2018 Elsevier Ltd The surface properties of minerals are governed by the crystal chemistry of their cleaved and exposed surfaces, which will vary with the reduction of particle size under mechanical crushing or grinding. Molecular dynamics (MD) simulations were used to study the adsorption conformations and interaction energies of sodium oleate (NaOL) on different fluorite (CaF2) surfaces in an explicit solution system. Three fluorite crystal planes, namely, the (1 1 1) surface, the (1 1 0) surface and the (3 1 1) surface, were considered. Anisotropic surface energies and broken bond densities were calculated based on density function theory (DFT) to confirm the cleavage plane of fluorite and to investigate the crystal-chemical characteristics of fluorite crystal planes. It was demonstrated that NaOL preferentially combined in a bridged ring complex configuration with the most stable plane of fluorite, the (1 1 1) surface, which bears a Ca┄F broken bond density of 100%. The exposure of the (1 1 0) surface of fluorite limited its flotation response to NaOL collectors, as this surface exhibited a lower affinity for NaOL, agreeing well with the results of the fluorite flotation experiments performed with different size distributions. The anisotropy of fluorite with different size fractions was further verified by X-ray diffraction (XRD) analyses. The findings in this work suggest that the flotability of fluorite could be further improved if a selective grinding process is applied to favour the exposure of the (1 1 1) surface.	en_US
dc.relation.ispartof	Minerals Engineering	en_US
dc.relation.isbasedon	10.1016/j.mineng.2018.05.017	en_US
dc.subject.classification	Mining & Metallurgy	en_US
dc.title	Effects of crystal chemistry on sodium oleate adsorption on fluorite surface investigated by molecular dynamics simulation	en_US
dc.type	Journal Article
utslib.citation.volume	124	en_US
utslib.for	0914 Resources Engineering and Extractive Metallurgy	en_US
utslib.for	0904 Chemical Engineering	en_US
utslib.for	0306 Physical Chemistry (incl. Structural)	en_US
pubs.embargo.period	Not known	en_US
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/Faculty of Engineering and Information Technology
utslib.copyright.status	closed_access
pubs.publication-status	Published	en_US
pubs.volume	124	en_US

Abstract:

© 2018 Elsevier Ltd The surface properties of minerals are governed by the crystal chemistry of their cleaved and exposed surfaces, which will vary with the reduction of particle size under mechanical crushing or grinding. Molecular dynamics (MD) simulations were used to study the adsorption conformations and interaction energies of sodium oleate (NaOL) on different fluorite (CaF2) surfaces in an explicit solution system. Three fluorite crystal planes, namely, the (1 1 1) surface, the (1 1 0) surface and the (3 1 1) surface, were considered. Anisotropic surface energies and broken bond densities were calculated based on density function theory (DFT) to confirm the cleavage plane of fluorite and to investigate the crystal-chemical characteristics of fluorite crystal planes. It was demonstrated that NaOL preferentially combined in a bridged ring complex configuration with the most stable plane of fluorite, the (1 1 1) surface, which bears a Ca┄F broken bond density of 100%. The exposure of the (1 1 0) surface of fluorite limited its flotation response to NaOL collectors, as this surface exhibited a lower affinity for NaOL, agreeing well with the results of the fluorite flotation experiments performed with different size distributions. The anisotropy of fluorite with different size fractions was further verified by X-ray diffraction (XRD) analyses. The findings in this work suggest that the flotability of fluorite could be further improved if a selective grinding process is applied to favour the exposure of the (1 1 1) surface.

Please use this identifier to cite or link to this item:

http://hdl.handle.net/10453/134368