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The effects of oxygen-containing functional groups on the structure and dynamic properties of water molecules near a lignite surface were investigated through molecular dynamics (MD) simulations. Because of its complex composition and structure, a graphite surface containing hydroxyl, carboxyl, and carbonyl groups was used to represent the lignite surface model. According to X-ray photoelectron spectroscopic...
Molecular dynamics simulations were carried out to study the behavior of nonylphenol ethoxylate with 12 ethylene oxide groups (NPEO-12) on model surface of Hatcher subbituminous coal. Firstly, in order to verify simulation results, the adsorption experiments between a typical subbituminous coal obtained from Shenhua Shendong Coal Group Corporation Limited in China and NPEO-12 were performed. The thermodynamic...
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