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Adsorption Behavior of Surfactant on Lignite Surface: A Comparative Experimental and Molecular Dynamics Simulation
Meng He1, Wei Zhang1, Xiaoqiang Cao1
1College of Chemical and Environmental Engineering, Shandong University of Science and Technology, Qingdao 266590, China. hemeng2619@126.com.
International Journal of Molecular Sciences
|February 2, 2018
Summary
Nonylphenol ethoxylate (NPEO10) surfactant adsorption on lignite is spontaneous, driven by polar interactions. This process enhances lignite hydrophobicity, increasing water mobility for potential industrial applications.
Area of Science:
- Surface chemistry
- Materials science
- Computational modeling
Background:
- Lignite utilization is often limited by its hydrophobicity.
- Surfactants can modify surface properties, but their interaction with lignite requires detailed investigation.
Purpose of the Study:
- To investigate the adsorption behavior of nonylphenol ethoxylate (NPEO10) on lignite.
- To elucidate the driving forces and thermodynamic characteristics of this adsorption process.
- To understand the impact of NPEO10 adsorption on lignite surface properties and water interaction.
Main Methods:
- Experimental adsorption isotherms (Langmuir-type).
- Thermodynamic parameter analysis.
- X-ray photoelectron spectroscopy (XPS) for surface functional group analysis.
- Molecular dynamics (MD) simulations for interfacial behavior and interaction energies.
Main Results:
- NPEO10 adsorption on lignite follows Langmuir-type isotherms and is thermodynamically spontaneous.
- XPS confirmed NPEO10 covers oxygen-containing functional groups on the lignite surface.
- MD simulations revealed NPEO10 adsorbs at the water-coal interface, driven by polar interactions.
- Adsorption leads to a more hydrophobic lignite surface, increasing water mobility.
Conclusions:
- NPEO10 adsorption is a spontaneous process governed by polar interactions, significantly altering lignite surface properties.
- The modified lignite surface exhibits enhanced hydrophobicity, leading to increased water mobility.
- Findings suggest potential for NPEO10 in modifying lignite for improved industrial processing or applications.
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