Molecular dynamics simulation and experimental characterization of anionic surfactant: Influence on wettability of low-rank coal

Liu, Zongqi; Zhou, Gang; Li, Shuailong; Wang, Cunmin; Liu, Rulin; Jiang, Wenjing

doi:10.1016/j.fuel.2020.118323

Cited by 128 publications

(35 citation statements)

References 51 publications

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“…In this paper, the ab initio force field compass was used to calculate the forces of other substances with the same element for replacing the experiment-based potential energy function (Savin and Mazo 2020). All the calculations were carried out under the COMPASS force field, which is suitable for organic or some inorganic molecules or generally used to calculate the properties of materials (Liu et al 2020). The Coal dust-H 2 O molecular system studied in this paper was an open system with a constant temperature 285 K and the number of particles was assumed to be constant.…”

Section: Force Field and Ensemble Selectionmentioning

confidence: 99%

Exploration on molecular dynamics simulation methods of microscopic wetting process for coal dust

Zhang

Chen

Wang

et al. 2021

Int J Coal Sci Technol

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Wet dust removal is one of the main technical measures in coal dust control, and coal dust wetting is the key factor to determine the effect of wet dust removal. In order to explore the micro-wetting process of coal dust, this paper uses molecular dynamics simulation to study the micro-wetting process of coal dust in different simulation conditions. The molecular dynamics simulation was carried out under different ensemble, thermodynamic states as well as relaxation pretreatment methods, then the H2O molecular layer and coal dust molecular layer in each simulation were quantitatively analyzed by relative concentration. The research results show that a method for establishing molecular model of lignite is proposed and the 2D periodic surface structure is more reasonable. The surface system of coal-H2O molecule is established by NVT aeration method, where the simulation result is close to the actual coal dust wetting process. The simulation effect of medium and large coal dust-H2O molecular system is better than that of small coal dust-H2O molecular system. This study provides a new solution for changing the empirical method of molecular dynamics simulation of coal system wetting and oversimplification of coal system.

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Section: Force Field and Ensemble Selectionmentioning

confidence: 99%

Exploration on molecular dynamics simulation methods of microscopic wetting process for coal dust

Zhang

Chen

Wang

et al. 2021

Int J Coal Sci Technol

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Section: Introductionmentioning

confidence: 99%

“…In the coal industry, surfactants have been widely used in coal flotation and coal dust suppression [16][17][18][19][20]. Research on coal flotation and coal dust suppression relies on the basic theory of coal wettability [16,[21][22][23]. Existing experimental research has proved that diffusion characteristics of surfactants on a coal surface are an important factor affecting the wettability of coal [23][24][25][26][27][28].…”

Section: Introductionmentioning

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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“…In the process of coal seam water injection, Jin Longzhe and Wang Qingsong et al 19 explored the movement dynamics and process of water in a coal seam, analyzed the wetting process of a coal body surface based on the theory of interface chemistry, and obtained the conditions for a coal body to be wetted by itself. Yang Jing, Tan Yunzhen et al 20 studied the wetting mechanism of coal dust by means of infrared spectrum tests, electrophoresis tests, and forward osmosis tests and found that the surface tension of the wetting liquid is not the only factor affecting the wettability of coal dust; the magnitude of the solid–liquid interfacial tension and the hydrophobicity, electricity, structure, and properties of the surfactant also affect this parameter. Li Qingzhao et al 21 explored the influence of particle size and the fractal dimension of the sample surface structure on coal dust wettability.…”

Section: Introductionmentioning

confidence: 99%

Micromechanism Analysis of Surfactant Wetting of Coal Based on ¹³C NMR Experiments

Zheng

Liu

et al. 2021

ACS Omega

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With the gradual improvement in coal mine mechanization and automation, the dust concentration at production sites is increasing significantly as the production efficiency improves, which not only poses a substantial threat to the occupational safety and health of workers but also affects the safe production and social stability of mines. At present, wet dust removal is the most economical and effective technical dust removal measure. However, most coal seams in China have poor wettability, unclear microscopic wetting mechanisms, and poor dust removal effects. Therefore, based on experiments and numerical analysis, this paper qualitatively studies the influencing factors of surfactants on coal wettability and quantitatively constructs an innovative evaluation model of the influence of the microstructure of coal and surfactants on wettability. First, based on 13C NMR experiments, the structural parameters of coal and several surfactants were obtained. Second, the wettability relationship between the coal and the surfactants was determined by optical titration, and the key factors affecting the wettability of coal dust and the wettability of the surfactants were selected. Then, using numerical analysis and function fitting analysis and combining the structural parameters with the coal wetting results, the relationship between the microstructure of the surfactants on different kinds of coal and the wettability of the coal samples was established. The results show that the ether group, the phenol or aromatic ether carbon, the fatty methyl group, and the aromatic methyl group in the surfactants have a substantial influence on the wettability. The research results can provide scientific guidance for the development of efficient and environmentally friendly compound dust suppressants to realize clean production in mines.

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Molecular dynamics simulation and experimental characterization of anionic surfactant: Influence on wettability of low-rank coal

Cited by 128 publications

References 51 publications

Exploration on molecular dynamics simulation methods of microscopic wetting process for coal dust

Exploration on molecular dynamics simulation methods of microscopic wetting process for coal dust

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

Micromechanism Analysis of Surfactant Wetting of Coal Based on ¹³C NMR Experiments

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Molecular dynamics simulation and experimental characterization of anionic surfactant: Influence on wettability of low-rank coal

Cited by 128 publications

References 51 publications

Exploration on molecular dynamics simulation methods of microscopic wetting process for coal dust

Exploration on molecular dynamics simulation methods of microscopic wetting process for coal dust

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

Micromechanism Analysis of Surfactant Wetting of Coal Based on 13C NMR Experiments

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Micromechanism Analysis of Surfactant Wetting of Coal Based on ¹³C NMR Experiments