Adsorption and separation of CO2/CH4 mixtures using nanoporous adsorbents by molecular simulation
Adsorption and separation of CO2/CH4 mixtures using nanoporous adsorbents by molecular simulation
复制标题
分子模拟纳米多孔吸附剂吸附分离CO2/CH4混合物
DOI：
10.1016/j.fluid.2013.10.013
复制
发表时间：
2014-01-25
影响因子：
2.6
通讯作者：
Jackson, George
中科院分区：
文献类型：
--
作者：
Lu, Linghong;Wang, Shanshan;Jackson, George
一个巨正则蒙特卡罗模拟（GCMC）的研究，重点是在不同的纳米孔模型，包括原始的中孔碳，碳泡沫，碳纳米管（CNT），和纳米孔模型与亲水性羧基改性的CO2/CH 4混合物的吸附。我们还报告和讨论的选择性的不同的吸附剂表面在很宽的温度和压力范围内。我们的研究结果表明，泡沫结构具有最高的吸附能力的所有原始结构的研究，因为它的特殊架构。改性后的选择性显着提高，特别是在低压下，改性后的碳纳米管被发现具有最高的选择性之间的所有测试模型。温度和压力的影响进行了评估，改性的纳米孔模型的选择性趋势的变化是在对比的原始模型。结果表明，在碳纳米孔中的分离性能受到很大的影响的结构和材料的异质性的性质。这些发现可能是有益的，在传统的变压吸附过程中，纳米多孔结构可以用作混合聚合物膜的一部分。研究结果为设计纳米多孔结构实现CO2/CH 4混合气体的最佳分离提供了指导。(C)2013爱思唯尔有限公司版权所有。
A grand canonical Monte Carlo-simulation (GCMC) study is presented focussing on the adsorption of CO2/CH4 mixtures in different nanopore models, including pristine mesoporous carbons, carbon foams, carbon nanotubes (CNTs), and nanopore models modified with hydrophilic carboxylic groups. We also report and discuss the selectivity of the different adsorbent surfaces under a wide range of temperature and pressure. Our results show that foam structures have the highest adsorption capacity of all the pristine structures studied because of its special architecture. The selectivity markedly enhanced after modification, especially at low pressures, and modified CNTs are found to have the highest selectivity among all the models tested. The effect of temperature and pressure is evaluated and the change in the selectivity trends of modified nanopore models are in contrast to that of the pristine models. The results suggest that the separation performance in carbon nanopores is greatly affected by the nature of the architecture and the heterogeneity of the materials. These findings could be beneficial in conventional pressure swing adsorption processes and the nanoporous structures could be used as parts of mixed polymer membranes. The results of this work present some guidelines for the designing nanoporous structures in order to achieve optimal separation of CO2/CH4 mixtures. (C) 2013 Elsevier B.V. All rights reserved.