Molecular dynamics simulations of nonylphenol ethoxylate on the Hatcher model of subbituminous coal surface

You, Xiaofang; He, Meng; Zhang, Wei; Wei, Hengbin; Lyu, Xianjun; He, Qiang; Li, Lin

doi:10.1016/j.powtec.2018.04.004

Cited by 89 publications

(23 citation statements)

References 33 publications

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“…The change in the free energy (∆G) is given by Eq. ( 7) (Demirbas et al, 2006;Pedro Silva et al, 2004;You et al, 2018). The entropy change (∆S) is given by Eq.…”

Section: Adsorption Thermodynamicsmentioning

confidence: 99%

Effect of the degree of polymerization of nonylphenol polyoxyethylene ether on the dewatering of low-rank coal

Li¹,

He²,

Liu³

et al. 2020

Physicochem. Probl. Miner. Process.

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In this study, we investigated the effect of the hydrophilic ethylene oxide chain lengths (i.e., degree of polymerization) of nonylphenol polyoxyethylene ether (NPEO-x, x = 8, 10, and 12) on the dewatering of low-rank coal slime through dewatering and adsorption experiments and X-ray photoelectron spectroscopy (XPS) measurements. The dewatering experiments showed that the adsorption of NPEO changed the water content of the low-rank coal slime: NPEO-8 achieved the best effect, followed, in decreasing order, by NPEO-10 and NPEO-12. Adsorption experiments revealed that the adsorption isotherms of NPEO-x on the low-rank coal surface conform with the Langmuir model, and its adsorption kinetics follow the pseudo-second-order kinetic equation. Furthermore, the adsorption is a spontaneous process and controlled by both intraparticle diffusion and liquid film diffusion. The XPS results showed that the adsorption of NPEO-x decreased the content of oxygencontaining groups and, thus, improved the hydrophobicity of the low-rank coal surface. Further, the use of NPEO-x with a low degree of polymerization (x = 8) improves the hydrophobicity of the coal surface and decreases the water content of low-rank coal slime.

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“…The change in the free energy (∆G) is given by Eq. ( 7) (Demirbas et al, 2006;Pedro Silva et al, 2004;You et al, 2018). The entropy change (∆S) is given by Eq.…”

Section: Adsorption Thermodynamicsmentioning

confidence: 99%

Effect of the degree of polymerization of nonylphenol polyoxyethylene ether on the dewatering of low-rank coal

Li¹,

He²,

Liu³

et al. 2020

Physicochem. Probl. Miner. Process.

Self Cite

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“…The simulation results well tally with the experimental conclusions. The NPEO-10 adsorption behavior on the sub-bituminous coal model surface from molecular dynamic stimulation by Xiaofang You et al 17 articulated that the raised hydrophobicity endowed by NPEO-10 underlies the robust repelling of water molecules by coal surfaces. Yuan Mingyue et al 18 studied the micro dynamic process of wetting and adsorption of fatty alcohol polyoxyethylene ether-9 on lignite by molecular dynamics simulation and experimental measurement.…”

Section: Introductionmentioning

confidence: 99%

Experimental and molecular dynamics study into the surfactant effect upon coal wettability

Liu

Gao

et al. 2021

RSC Adv.

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“…In recent years, molecular dynamics simulations have been used to study microscopic interactions between chemicals and mineral surfaces [22][23][24][25][26].The adsorption processed and interfacial morphology of anionic surfactants with different concentrations on the surface of graphene nanoparticles were simulated by Sun et al [27] who adopted molecular dynamics simulation. Li et al[28] studied the adsorption of anionic surfactants at the oil-water interface by molecular dynamics simulation.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation of Coal Structure Damage Under the Action of Surfactant

Chen¹,

Wang²,

An³

et al. 2021

Preprint

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An anionic surfactant, sodium dodecyl sulfate (SDS) was used to modify the coal structure. This was done to improve the compactness of the coal structure, promote the damage of coal structure, improve the efficiency of gas drainage, and prevent shock pressure disasters. The mercury intrusion experiment and uniaxial compression experiments were used to determine the changes in the pore structure and mechanical properties of coal after modified by surfactant. This work established six groups of water / surfactant / coal simulation systems with different concentrations. Based on the energy behavior and dynamics characteristics ( interaction energy, relative concentration distribution, radial distribution function, mean square displacement) of each system, the effects of surfactants with different concentrations on the structural damage of coal were analyzed by molecular dynamics simulation, and the mechanism of coal structural damage was revealed. The results show that the SDS solution can significantly reduce the mechanical strength of the coal. When the solution concentration is 0.6%, the degree of damage to the coal structure is the maximum. SDS molecules can be detected at the water / coal interface. SDS molecules are adsorbed to the coal surface through intermolecular interactions, and -SO3 groups are preferentially adsorbed to the oxygen-containing functional groups on the coal surface. The difference in SDS adsorption on the coal surface is caused by the difference in the number and spatial distribution of alkyl chains in the SDS molecule. The main modification mechanisms of surfactants on coal are that when SDS is adsorbed on the coal surface, a large number of secondary pores and cracks are generated on the surface and inside of the coal, and cracks are formed under the action of tensile stress. The cracks continue to expand, extend, which ultimately promotes damage to the coal structure. The results are expected to provide a theoretical basis for the structure damage of coal modified by surfactant, and provide a new method for the prevention of rockburst disasters and gas outburst control.

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Molecular dynamics simulations of nonylphenol ethoxylate on the Hatcher model of subbituminous coal surface

Cited by 89 publications

References 33 publications

Effect of the degree of polymerization of nonylphenol polyoxyethylene ether on the dewatering of low-rank coal

Effect of the degree of polymerization of nonylphenol polyoxyethylene ether on the dewatering of low-rank coal

Experimental and molecular dynamics study into the surfactant effect upon coal wettability

Molecular Dynamics Simulation of Coal Structure Damage Under the Action of Surfactant

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