Grand canonical Monte Carlo simulation of methane-carbon dioxide mixtures on ordered mesoporous carbon CMK-1

被引：25

作者：

Peng, Xuan ^{[1
]}

Cao, Dapeng ^{[2
]}

Zhao, Jinsong ^{[3
]}

机构：

[1] Beijing Univ Chem Technol, Coll Informat Sci & Technol, Beijing 100029, Peoples R China

[2] Beijing Univ Chem Technol, Minist Educ, Key Lab Nanomat, Div Mol & Mat Simulat, Beijing 100029, Peoples R China

[3] Tsinghua Univ, Dept Chem Engn, Beijing 100084, Peoples R China

来源：

SEPARATION AND PURIFICATION TECHNOLOGY | 2009年 / 68卷 / 01期

基金：

中国国家自然科学基金;

关键词：

Adsorption separation; GCMC simulation; Carbon dioxide; Methane; CMK-1; ACTIVATED CARBON; AMBIENT-TEMPERATURES; SLIT PORES; ADSORPTION; SEPARATION; NITROGEN; HYDROGEN; STORAGE; CO2; HETEROGENEITY;

D O I：

10.1016/j.seppur.2009.04.005

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

Grand canonical Monte Carlo (GCMC) simulations were carried out to investigate the adsorption of CH4 and CO2 mixture on an ordered carbon material CMK-1. In the simulation, the fluid molecules are both modeled as Lennard-Jones spheres, and the CMK-1 adsorbent is characterized by the rod-aligned slitlike (RSP) pore model to emphasize its textural and grooved structure. The effects of temperature, pressure, pore width, and bulk composition on adsorption have been conducted in details. Adsorption amounts, local density profiles, snapshots and the solid-fluid potential curves are also extensively analyzed to provide deep insight into the separation mechanism. We finally investigate the adsorption behavior in the real CMK-1, with a pore size distribution (PSD) to characterize the heterogeneity of adsorbent. The optimum operating condition is obtained at T = 308 K, P = 7.0 MPa and the bulk composition y(CO2) = 0.2. corresponding to the greatest selectivity of 3.55. Our results show that CMK-1 might be a promising adsorbent for the separation of a rich CH4 natural gas. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：50 / 60

页数：11

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