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Adsorption of carbon dioxide, methane, and their mixture by montmorillonite in the presence of water

机译:蒙脱石在水存在下吸附二氧化碳,甲烷及其混合物

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Using grand canonical Monte Carlo (GCMC) simulations, we study the adsorption behavior of CH4, CO2, and their mixture at 298.15 K and pressures up to 50 bar in Na-, Cs-, and Ca-montmorillonite clays in the presence of water. Montmorillonite clays in the presence of preadsorbed water, preferentially adsorb CO2 over CH4 during both pure component and mixture adsorption. The atomistic model we have used, gives good agreement with available single-component experimental adsorption isotherms, for CH4 and CO2 molecules adsorbed onto montmorillonite clays in the presence of water. We observe the general trend that the presence of increasing preadsorbed water content in the clay interlayers, reduced adsorption amounts of pure CH4 and CO2 molecules. With a relatively large basal spacing (d = 30 angstrom), the favorability of adsorption of CO2 by montmorillonite at relatively low pressures and intermediate water contents has been demonstrated using simulations. GCMC simulation is also used to assess the effect of water on the adsorption of N-2/CH4, H2S/CH4, CO2/N-2, and CO2/H2S binary mixtures in Na-montmorillonite clay. The ideal adsorbed solution theory is shown to agree well with the observed adsorption capacities and selectivities of mixtures in Na-montmorillonite clay. (C) 2016 Elsevier Inc. All rights reserved.
机译:使用大范式蒙特卡洛(GCMC)模拟,我们研究了在水存在下,Na-,Cs-和Ca-蒙脱土中CH4,CO2及其混合物在298.15 K和压力高达50 bar时的吸附行为。在预吸附水存在下,蒙脱石粘土在纯组分吸附和混合物吸附过程中均优先于CH4吸附CO2。我们使用的原子模型与在水存在下吸附到蒙脱土上的CH4和CO2分子与可用的单组分实验吸附等温线很好地吻合。我们观察到这样的总体趋势,即粘土夹层中预吸附水含量的增加,减少了纯CH4和CO2分子的吸附量。在较大的基础间距(d = 30埃)下,已通过模拟证明了蒙脱石在相对较低的压力和中等水含量下对CO2的吸附性。 GCMC模拟还用于评估水对Na-蒙脱土粘土中N-2 / CH4,H2S / CH4,CO2 / N-2和CO2 / H2S二元混合物吸附的影响。结果表明,理想的吸附溶液理论与在钠-蒙脱土中观察到的混合物的吸附能力和选择性很好地吻合。 (C)2016 Elsevier Inc.保留所有权利。

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