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Molecular Modeling of Interactions between N-(Carboxymethyl)-N-tetradecylglycine and Fluorapatite

College of Resources and Civil Engineering, Northeastern University, Shenyang 110819, China
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Minerals 2019, 9(5), 278; https://doi.org/10.3390/min9050278
Received: 28 March 2019 / Revised: 25 April 2019 / Accepted: 30 April 2019 / Published: 6 May 2019
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Abstract

In this study, a flotation collector N-(carboxymethyl)-N-tetradecylglycine (NCNT) was introduced for the purpose of energy-saving, and its adsorption ability on a fluorapatite (001) surface was investigated by density functional theory calculation. The results of frontier molecular orbital analysis of NCNT and adsorption energy between NCNT and fluorapatite (FAp) showed that NCNT possessed better activity and stronger interactions in the reagent–FAp system than oleic acid (OA). A simulation model revealed that the adsorption positions of NCNT on the fluorapatite surface are calcium atoms, at which NCNT chemisorbed on (001) fluorapatite surface via a bidentate geometry involving the formation of two Ca–O bonds. Flotation experiments verified that NCNT had a good recovery of 92.27% on FAp at pH 3.5, which was slightly lower than OA. Moreover, NCNT was used at 16 °C, which was much lower than the OA’s service condition (25 °C). View Full-Text
Keywords: fluorapatite; density functional theory; frontier molecular orbital; flotation mechanism fluorapatite; density functional theory; frontier molecular orbital; flotation mechanism
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Nan, N.; Zhu, Y.; Han, Y.; Liu, J. Molecular Modeling of Interactions between N-(Carboxymethyl)-N-tetradecylglycine and Fluorapatite. Minerals 2019, 9, 278.

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