Статья

Adsorption of Methylene Blue on Bituminous Coal: Adsorption Mechanism and Molecular Simulation

Bo HuangEngineering Research Center for Mine and Municipal Solid Waste Recycling, School of Chemical & Environmental Engineering, China University of Mining and Technology (Beijing), Beijing 100083, ChinaRong ZhaoEngineering Research Center for Mine and Municipal Solid Waste Recycling, School of Chemical & Environmental Engineering, China University of Mining and Technology (Beijing), Beijing 100083, ChinaHongxiang XuEngineering Research Center for Mine and Municipal Solid Waste Recycling, School of Chemical & Environmental Engineering, China University of Mining and Technology (Beijing), Beijing 100083, ChinaJiushuai DengEngineering Research Center for Mine and Municipal Solid Waste Recycling, School of Chemical & Environmental Engineering, China University of Mining and Technology (Beijing), Beijing 100083, ChinaWeichao LiEngineering Research Center for Mine and Municipal Solid Waste Recycling, School of Chemical & Environmental Engineering, China University of Mining and Technology (Beijing), Beijing 100083, ChinaJingzheng WangEngineering Research Center for Mine and Municipal Solid Waste Recycling, School of Chemical & Environmental Engineering, China University of Mining and Technology (Beijing), Beijing 100083, ChinaHan YangEngineering Research Center for Mine and Municipal Solid Waste Recycling, School of Chemical & Environmental Engineering, China University of Mining and Technology (Beijing), Beijing 100083, ChinaLi ZhangEngineering Research Center for Mine and Municipal Solid Waste Recycling, School of Chemical & Environmental Engineering, China University of Mining and Technology (Beijing), Beijing 100083, China

2019en

ABI

Аннотация

Coal with its complex porous medium and abundant oxygen functional groups could be used as an adsorbent to adsorb organic compounds. Adsorption experiments and molecular dynamics simulations were carried out to study the behavior of methylene blue (MB) on the surface of Wiser bituminous coal. The influence of adsorption through factors, such as pulverized coal dosage, adsorption reaction time, initial concentration, and temperature effect, was investigated. The removal efficiency of MB reached 96.5% under optimum reactive conditions. The adsorption equilibrium was accorded with a Langmuir isotherm adsorption equation. The adsorption of MB onto coal was a spontaneous process because the adsorption free energy ΔG0 was negative. It was consistent with the conclusion of a negative interaction energy between bituminous coal and MB obtained by molecular dynamics simulation. Moreover, the density distribution along z-axis of each component molecule showed that MB molecules were adsorbed on the coal surface because of the polar interactions between the methyl groups of MB and the hydrophilic sites at the coal surface. Also, the diffusion degree of water molecule in liquid phase showed that as MB molecules formed hydrogen bonds with the water molecules, the activity of water molecules was restricted.

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Идентификаторы

DOI: 10.1021/acsomega.9b01812

Цитирования и источники

Цитирований: 2Использованных источников: 0

Показатели — AkademScholar