Experimental and molecular dynamics simulation study on the enhancement of low rank coal flotation by mixed collector

Zhang, Lei; Sun, Xiaole; Li, Bao; Xie, Zhixuan; Guo, Jianying; Liu, Shengyu

doi:10.1016/j.fuel.2020.117046

Cited by 66 publications

(32 citation statements)

References 30 publications

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“…When the value is positive, it is difficult to interact between the molecules. 33 Table 2 shows the interaction energy of different systems, in which the electrostatic interaction is dominant. The SDS and APG1214 surfactants are added in water, and the potential energy reduction between water molecules results in its cohesiveness decreased and activity increased.…”

Section: Resultsmentioning

confidence: 99%

“…In this study, SDS and APG1214 were selected for preparing the SDS and APG1214 solution, considering the economy, environmental protection, and secondary dust. − Materials Studio software was used to reveal the wetting mechanism of the SDS and APG1214 solution on bituminous coal, which can explain some phenomena and mechanisms on the atomic structure and microlevel, which cannot be observed in experiments. − The distribution of tail group C, head group S, and O in the waterSDS and APG1214bituminous coal system, the number of intermolecular hydrogen bonds, and the interaction energy of the water–SDS and APG1214–bituminous coal system and the water–bituminous coal system were obtained. Through experimental research, the surface tension, contact angle, and wetting time of SDS and APG1214 solutions at different concentrations and mass ratios were identified.…”

Section: Introductionmentioning

confidence: 99%

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Wetting Mechanism and Experimental Study of Synergistic Wetting of Bituminous Coal with SDS and APG1214

Sun

Jing

et al. 2021

ACS Omega

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To solve the problem of poor dust wettability during coal mine dust treatment, sodium dodecyl sulfate (SDS) and alkyl glycoside (APG1214) were selected for compounding. An efficient, environmentally friendly, economical wetting agent was prepared. First, through molecular dynamics simulation studies, it was determined that the tail group C of SDS and APG1214 was adsorbed on the surface of bituminous coal, and the head groups S and O were adsorbed on the surface of water. The simulation result is found to be consistent with the surfactant solution dust removal theory, which proves the confidence of simulation. Then, by comparing the interaction of water–SDS and APG1214–bituminous coal and water–bituminous coal systems and the number of hydrogen bonds, the wetting mechanism of the SDS and APG1214 solution on bituminous coal was revealed. Finally, the surface tension, contact angle, and wetting time of different SDS and APG1214 solutions were determined by experiments and they decreased with decreasing mass fraction of SDS at the same concentration. The surface tension of the SDS and APG1214 solution and the number of micelles affected the wettability of bituminous coal. The optimal concentration of the SDS and APG1214 solution was 0.7%, and the optimal ratio was SDS/APG1214 = 1:3.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Wetting Mechanism and Experimental Study of Synergistic Wetting of Bituminous Coal with SDS and APG1214

Sun

Jing

et al. 2021

ACS Omega

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“…As for the molecular structure of coal, the current technology cannot accurately determine the molecular model of actual coal. Li, 22 Zhang, 23 Yuan, 20 and Niu 19 et al used classical lignite and sub-bituminous coal models instead of experimental coal models to conduct MD simulation studies. Because coal in the experiment is bituminous coal, 24 the more comprehensive and reasonable Wiser’s bituminous coal model is selected for MD simulation.…”

Section: Experiments and Simulationmentioning

confidence: 99%

Experimental and Molecular Dynamics Simulation Study for Preferring Coal Dust Wetting Agents

Sun

Liu

et al. 2022

ACS Omega

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To improve the efficiency of coal dust removal by water spray technology, the addition of wetting agents in water becomes the main dust removal method. The influence of sodium dodecyl sulfate (SDS), sodium dodecyl sulfonate (SDDS), and sodium dodecylbenzene sulfonate (SDBS) on the wettability of coal dust is studied by experimental and molecular dynamics (MD) simulation. Measurement of the contact angle and surface tension was accomplished via relevant experiments for the three wetting agents, and their adhesion work, spreading work, and wetting work were also calculated. A preferred experimental method of conventional coal dust wetting agent is optimized. The wettability of the three wetting agents upon bituminous coal follows the trend: SDS > SDDS > SDBS. The simulation was performed based on MD to derive the intermolecular interaction energy, diffusion coefficient of water molecules, and water molecule count in the vicinity of the hydrophilic groups of the wetting agents. The wetting mechanism and performance of the wetting agent solution on bituminous coal were identified. The simulation results of the wetting performance of the wetting agents are consistent with the experimental results, which verifies the reliability of the simulation method. An easy, time-saving, and labor-saving MD simulation method is proposed, which provides a novel insight for choosing various wetting agents of coal dust.

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“…Due to the high degree of coalification of anthracite, its molecular structure is composed of aromatic layers, similar to graphite. The graphite layer system can simulate the surface of anthracite coal after modifying the graphite flakes with oxygen-containing functional groups [33,50,51].…”

Section: Graphite Layer Systemmentioning

confidence: 99%

Microscopic Diffusion Characteristics of Linear Alkylbenzene Sulfonates on the Surface of Anthracite: The Influence of Different Attachment Sites of Benzene Ring in the Backbone

et al. 2021

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In order to explore the effect of the attachment site of the benzene ring in the backbone of the surfactant on its diffusion characteristics on the surface of anthracite, the molecular dynamics simulation method was used, and the four isomers (m-C16, m = 2,4,6,8; m represents the attachment site of the benzene ring in the backbone) of sodium hexadecyl benzene sulfonate (SHS) were selected. Binary models of surfactant/anthracite, surfactant/graphene modified by oxygen-containing functional groups, and a ternary model of water/surfactant/anthracite were constructed. By analyzing a series of properties such as interaction energy, contact surface area, relative concentration distribution, radial distribution function, hydrophobic tail chain order parameter, etc., it is concluded that the adsorption strength of 4-C16 on the surface of anthracite is the highest; the reason is that 4-C16 has the highest degree of aggregation near the oxygen-containing functional groups on the surface of anthracite. Further investigations find that 4-C16 can be densely covered on the ketone group, and the longer branch chain of 4-C16 has the highest degree of order in the Z-axis direction.

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Experimental and molecular dynamics simulation study on the enhancement of low rank coal flotation by mixed collector

Cited by 66 publications

References 30 publications

Wetting Mechanism and Experimental Study of Synergistic Wetting of Bituminous Coal with SDS and APG1214

Wetting Mechanism and Experimental Study of Synergistic Wetting of Bituminous Coal with SDS and APG1214

Experimental and Molecular Dynamics Simulation Study for Preferring Coal Dust Wetting Agents

Microscopic Diffusion Characteristics of Linear Alkylbenzene Sulfonates on the Surface of Anthracite: The Influence of Different Attachment Sites of Benzene Ring in the Backbone

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