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Molecular Simulation of CH4/CO2/H2O Competitive Adsorption on Low Rank Coal Vitrinite

Abstract

The competitive adsorptions of CH4/CO2/H2O on coal vitrinite (DV-8, C214H180O24N2) were computed based on the density function theory (DFT) and grand canonical Monte Carlo (GCMC). The adsorption process reaches saturation state after absorbing 17 CH4s, 22 CO2s, and 35 H2Os per C214H180O24N2 respectively. The optimal configurations of CH4—vitrinite, CO2—vitrinite, and H2O—vitrinite respectively manifest as aromatic1/T2/rT3 (1-adsorption location, 2-adsorption sites and T here represents sites above the carbon atom and heteroatom, 3-adsorption orientation and rT here means the orientations of three hydrogen atoms pointing to vitrinite),aromatic/T/v (v represents the orientations of perpendicular to the plane of vitrinite), and aromatic/ rV/T (rV-an oxygen atom pointing to the vitrinite surface). GCMC results show that high temperature is not conducive to the vitrinite’s adsorption for adsorbates and the adsorption capacity order is H2O>CO2>CH4 (263~363 K) in the one-component, binary, and ternary adsorbate systems. The optimal configurations of vitrinite are similar to graphite/graphene, whileΔE is significantly lower than graphite/graphene. Simulation data is in good according with the experimental results.

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Publication details

The article was received on 06 May 2017, accepted on 12 Jun 2017 and first published on 12 Jun 2017


Article type: Paper
DOI: 10.1039/C7CP02993D
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Molecular Simulation of CH4/CO2/H2O Competitive Adsorption on Low Rank Coal Vitrinite

    Y. Song, B. Jiang and W. Li, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP02993D

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