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A Uniaxial Compression Experiment with CO2-Bearing Coal Using a Visualized and Constant-Volume Gas-Solid Coupling Test System
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Experimental and Molecular Dynamics Simulation Study for Preferring Coal Dust Wetting Agents.

Liying Sun1, Shaocheng Ge1, Shuo Liu1

  • 1College of Safety and Emergency Management Engineering, Taiyuan University of Technology, Taiyuan 030600, China.

ACS Omega
|June 6, 2022
PubMed
Summary

Sodium dodecyl sulfate (SDS) and other wetting agents enhance coal dust removal efficiency. SDS demonstrated superior wettability compared to SDDS and SDBS, validated by molecular dynamics simulations.

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Area of Science:

  • Mining Engineering
  • Surface Chemistry
  • Computational Science

Background:

  • Water spray technology is crucial for coal dust removal in mining.
  • Wetting agents are added to water to improve dust suppression efficiency.
  • Understanding the wettability of different agents on coal dust is essential.

Purpose of the Study:

  • To investigate the influence of three anionic surfactants—sodium dodecyl sulfate (SDS), sodium dodecyl sulfonate (SDDS), and sodium dodecylbenzene sulfonate (SDBS)—on the wettability of coal dust.
  • To compare the performance of these wetting agents using experimental measurements and molecular dynamics (MD) simulations.
  • To propose an optimized and efficient MD simulation method for selecting coal dust wetting agents.

Main Methods:

  • Experimental measurements of contact angle and surface tension for SDS, SDDS, and SDBS solutions.
  • Calculation of adhesion work, spreading work, and wetting work for the wetting agents.
  • Molecular dynamics (MD) simulations to analyze intermolecular interactions, water diffusion, and molecular distribution near hydrophilic groups.
  • Validation of simulation results against experimental data.

Main Results:

  • The wettability of bituminous coal by the tested agents followed the order: SDS > SDDS > SDBS.
  • Experimental and MD simulation results for wetting performance were consistent, confirming the reliability of the MD approach.
  • MD simulations provided insights into the wetting mechanism and performance at a molecular level.

Conclusions:

  • SDS is the most effective wetting agent among the three studied for bituminous coal dust suppression.
  • MD simulation offers a reliable, efficient, and time-saving method for evaluating and selecting coal dust wetting agents.
  • This study provides valuable insights for optimizing coal dust removal strategies in mining operations.