Department of Chemical and Biomolecular Engineering, North Carolina State University, Raleigh, NC 27695, USA.
Phys Chem Chem Phys. 2011 Mar 7;13(9):3985-96. doi: 10.1039/c0cp02281k. Epub 2011 Jan 14.
Using molecular simulation, four types of nanoporous carbons are examined as adsorbents for the separation of CO(2)/CH(4) mixtures at ambient temperature and pressures up to 10 MPa. First, the adsorption selectivity of CO(2) is investigated in carbon slit pores and single-walled carbon nanotube bundles in order to find the optimal pore dimensions for CO(2) separation. Then, the adsorptive properties of the optimized slit pore and nanotube bundle are compared with two realistic nanoporous carbon models: a carbon replica of zeolite Y and an amorphous carbon. For the four carbon models, adsorption isotherms and isosteric heats of adsorption are presented for both pure components and mixtures. Special attention is given to the calculation of excess isotherms and isosteric heats, which are necessary to assess the performance of model nanoporous materials in the context of experimental measurements. From these results, we discuss the impact that variables such as pore size, pore morphology, pressure and mixture composition have on the performance of nanoporous carbons for CO(2) separation.
采用分子模拟方法，研究了四种纳米多孔碳材料作为吸附剂，在环境温度和压力高达 10 MPa 的条件下，用于分离 CO(2)/CH(4)混合物。首先，在碳狭缝孔和单壁碳纳米管束中研究了 CO(2)的吸附选择性，以找到 CO(2)分离的最佳孔径。然后，将优化后的狭缝孔和纳米管束的吸附性能与两种实际的纳米多孔碳模型进行了比较：沸石 Y 的碳复制品和无定形碳。对于这四种碳模型，给出了纯组分和混合物的吸附等温线和等吸附热。特别关注过量等温线和等吸附热的计算，这对于评估模型纳米多孔材料在实验测量背景下的性能是必要的。根据这些结果，我们讨论了孔径、孔径形态、压力和混合物组成等变量对纳米多孔碳分离 CO(2)性能的影响。
