Research progress of molecular dynamics simulation on adsorption mechanisms of dispersants/surfactants on the surface of coal particles

LÜ Dongmei; WU Huijun; CHEN Jianpeng; NIE Yunhao; BIAN Guoqin; LI Jing; GONG Shuwen

doi:10.19906/j.cnki.JFCT.2023069

Volume 52 Issue 3

Mar. 2024

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Article Navigation > Journal of Fuel Chemistry and Technology > 2024 > 52(3): 452-460

LÜ Dongmei, WU Huijun, CHEN Jianpeng, NIE Yunhao, BIAN Guoqin, LI Jing, GONG Shuwen. Research progress of molecular dynamics simulation on adsorption mechanisms of dispersants/surfactants on the surface of coal particles[J]. Journal of Fuel Chemistry and Technology, 2024, 52(3): 452-460. doi: 10.19906/j.cnki.JFCT.2023069

Citation:

LÜ Dongmei, WU Huijun, CHEN Jianpeng, NIE Yunhao, BIAN Guoqin, LI Jing, GONG Shuwen. Research progress of molecular dynamics simulation on adsorption mechanisms of dispersants/surfactants on the surface of coal particles[J]. Journal of Fuel Chemistry and Technology, 2024, 52(3): 452-460. doi: 10.19906/j.cnki.JFCT.2023069

Citation:

LÜ Dongmei, WU Huijun, CHEN Jianpeng, NIE Yunhao, BIAN Guoqin, LI Jing, GONG Shuwen. Research progress of molecular dynamics simulation on adsorption mechanisms of dispersants/surfactants on the surface of coal particles[J]. Journal of Fuel Chemistry and Technology, 2024, 52(3): 452-460. doi: 10.19906/j.cnki.JFCT.2023069

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Research progress of molecular dynamics simulation on adsorption mechanisms of dispersants/surfactants on the surface of coal particles

doi: 10.19906/j.cnki.JFCT.2023069

Liaocheng University, School of Chemistry and Chemical Engineering, Liaocheng 252000, China

Funds: The project was supported by National Natural Science Foundation of China (21808097).

Received Date: 2023-06-28
Accepted Date: 2023-09-06
Rev Recd Date: 2023-08-25

Available Online: 2023-09-18

Publish Date: 2024-03-10

Abstract

Abstract

Molecular dynamics simulation (MD) has become an indispensable means to study the adsorption mechanism of dispersants/surfactants on the surface of coal particles. In this paper, the basic principle of MD is described in terms of force field, geometry optimization, Newton equation of motion, periodic boundary condition, ensemble, temperature and pressure control method, step size and step number. At present, there are three methods for constructing coal macromolecules: classical model, self-constructing model, the graphene layer modified by oxygen-containing functional groups. In the results of MD, the image information of adsorption configuration can directly observe the adsorption status and adsorption process, and the quantitative results, including density distribution curve, root mean square displacement of water, and adsorption energy, can reveal the adsorption mode of dispersant/surfactant. MD combined with experimental methods can shed light on the adsorption mechanism of dispersants/surfactants on the surface of coal particles from both microscopic and macroscopic perspectives, which will provide important theoretical support for the development and application of the dispersant and flotation agent.
- molecular dynamics simulation,
- dispersant,
- surfactant,
- coal particle,
- adsorption mechanism

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References(48)

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