Monte Carlo simulation method for calculating pore size distributions from high-pressure CO2 adsorption in Micro-Mesoporous Carbons
Monte Carlo simulation method for calculating pore size distributions from high-pressure CO2 adsorption in Micro-Mesoporous Carbons
复制标题
计算微介孔碳高压 CO2 吸附孔径分布的蒙特卡罗模拟方法
DOI：
10.1016/j.carbon.202011.059
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发表时间：
2021
期刊：
影响因子：
10.9
通讯作者：
Neimark, Alexander V.
中科院分区：
文献类型：
--
作者：
Dantas, Silvio;Cychosz, Katie;Thommes, Matthias;Neimark, Alexander V.
根据273K下二氧化碳高压吸附的单一等温线，提出了一种估算碳在0.385~10 nm微孔和中孔范围内孔径分布的新方法。该方法基于蒙特卡罗模拟计算的狭缝和柱状模型孔中的参考理论等温线。建立了气孔尺寸与气孔充填压力之间的关系。利用介观正则系综(规范格子)蒙特卡罗模拟对中孔内的毛细凝聚转变进行了预测。以CMK系列微孔介孔碳为例，与传统的氮气和Ar低温吸附方法进行了对比，验证了该方法的有效性。讨论了纳米多孔材料二氧化碳吸附表征的优点和局限性，并提出了进一步的改进意见。
An original methodology is suggested for evaluating the pore size distribution in carbons in the wide range of micro- and mesopores from 0.385 to 10 nm from a single isotherm of high-pressure adsorption of CO2 at 273 K. The proposed method is based on the reference theoretical isotherms calculated by Monte Carlo simulations in model pores of slit and cylindrical geometry. The relationship between the pore size and the pore filling pressure is established. Special attention is given to predicting of the capillary condensation transitions in mesopores by using the meso-canonical ensemble (gauge cell) Monte Carlo simulations. The proposed technique is demonstrated and verified against the conventional N2 and Ar low temperature adsorption methods drawing on the example of micro-mesoporous carbons of the CMK family. Advantages and limitations of CO2 adsorption characterization of nanoporous materials are discussed and further improvements are proposed.