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© 2023 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.

Abstract

The quantum chemical properties of long-flame coal (LFC) and collectors (kerosene, diesel, diethyl phthalate (DEP), biodiesel collector (BDC), and emulsified biodiesel collector (EBDC)) were analyzed via the density functional theory (DFT). The molecular dynamics (MD) of the coal–collector–water system and the adsorption of collectors on LFC were conducted based on the first principles. The results showed that the frontier molecular orbitals of kerosene, diesel, DEP, and BDC were 0.38 eV, 0.28 eV, 0.27 eV, and 0.20 eV, respectively. The chemical reactivity order of the above mentioned collectors was BDC > DEP > diesel > kerosene. Kerosene, diesel, and DEP adsorbed with carbonyl, hydroxyl, and carboxyl groups in LFC, respectively. Carboxyl groups in BDC and carboxyl groups in LFC bilaterally adsorbed, while BDC repelled water molecules via hydrogen bonds on the LFC surface. In the systems of BDC and EBDC, the diffusion coefficients of a water molecule were 2.83 × 10−4 cm2/s and 3.73 × 10−4 cm2/s. The emulsifier that adsorbed onto the oil–water interface of the coal–BDC–water system improved the dispersion of BDC during flotation, while at the same time increasing the number of hydrogen bonds between BDC and LFC, which accelerated the migration of water molecules from the LFC surface.

Details

Title
Adsorption of Multi-Collector on Long-Flame Coal Surface via Density Functional Theory Calculation and Molecular Dynamics Simulation
Author
Cheng, Gan 1   VIAFID ORCID Logo  ; Peng, Yujie 2 ; Lu, Yang 2   VIAFID ORCID Logo  ; Zhang, Mengni 2 

 College of Chemistry and Chemical Engineering, Henan Polytechnic University, Jiaozuo 454003, China; Henan Key Laboratory for Green and Efficient Mining & Comprehensive Utilization of Mineral Resources, Henan Polytechnic University, Jiaozuo 454003, China; State Environmental Protection Key Laboratory of Mineral Metallurgical Resources Utilization and Pollution Control, Wuhan University of Science and Technology, Wuhan 430081, China; Collaborative Innovation Center of Coal Work Safety and Clean High Efficiency Utilization, Henan Polytechnic University, Jiaozuo 454003, China 
 College of Chemistry and Chemical Engineering, Henan Polytechnic University, Jiaozuo 454003, China 
First page
2775
Publication year
2023
Publication date
2023
Publisher
MDPI AG
e-ISSN
22279717
Source type
Scholarly Journal
Language of publication
English
ProQuest document ID
2869552349
Copyright
© 2023 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.