Adsorption Behavior of Methyl Laurate and Dodecane on the Sub-Bituminous Coal Surface: Molecular Dynamics Simulation and Experimental Study
Abstract
:1. Introduction
2. Materials and Methods
2.1. Materials and Reagents
2.2. Molecular Simulation Details
2.3. XPS
2.4. Attachment Efficiency Measurement
3. Results and Discussion
3.1. Molecular Dynamics Simulation
3.1.1. Adsorption Structure of Collectors on the Coal/Water Interface
3.1.2. Interaction Energies between Collectors and Coal
3.1.3. Mobility of Water Molecules before and after the Adsorption of Collectors
3.2. Analysis of Experimental Results
3.2.1. XPS Analysis
3.2.2. Attachment Efficiency Measurement
4. Conclusions
Author Contributions
Funding
Conflicts of Interest
References
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Proximate Analysis (wt %) | Ultimate Analysis (wtdaf %) | ||||||
---|---|---|---|---|---|---|---|
Mad | Aad | Vdaf | C | H | O 2 | N | S |
5.84 | 10.46 | 31.26 | 74.33 | 5.23 | 18.97 | 1.03 | 0.44 |
System | Coal | Collectors | Water |
---|---|---|---|
water/coal | 0–66.66 | - | 43.34–93.02 |
water/dodecane/coal | 0–66.62 | 39.32–70.16 | 45.34–100.56 |
water/methyl laurate/coal | 0–66.59 | 45.31–70.44 | 52.34–100.42 |
System | D (10−9 m2/s) |
---|---|
water/coal | 4.90 |
water/dodecane/coal | 5.32 |
water/methyl laurate/coal | 5.88 |
Element | Raw Coal | Dodecane | Methyl Laurate |
---|---|---|---|
C | 77.13 | 79.11 | 84.16 |
O | 22.87 | 20.89 | 15.84 |
O/C | 29.65 | 26.41 | 18.82 |
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Zhang, H.; Liu, W.; Xu, H.; Zhuo, Q.; Sun, X. Adsorption Behavior of Methyl Laurate and Dodecane on the Sub-Bituminous Coal Surface: Molecular Dynamics Simulation and Experimental Study. Minerals 2019, 9, 30. https://doi.org/10.3390/min9010030
Zhang H, Liu W, Xu H, Zhuo Q, Sun X. Adsorption Behavior of Methyl Laurate and Dodecane on the Sub-Bituminous Coal Surface: Molecular Dynamics Simulation and Experimental Study. Minerals. 2019; 9(1):30. https://doi.org/10.3390/min9010030
Chicago/Turabian StyleZhang, He, Wenli Liu, Hongxiang Xu, Qiming Zhuo, and Xiaopeng Sun. 2019. "Adsorption Behavior of Methyl Laurate and Dodecane on the Sub-Bituminous Coal Surface: Molecular Dynamics Simulation and Experimental Study" Minerals 9, no. 1: 30. https://doi.org/10.3390/min9010030