Monte Carlo simulation of carbon monoxide, carbon dioxide and methane adsorption on activated carbon

In this study, the adsorption capacity of pure and activated carbon with regard to carbon monoxide (CO), carbon dioxide (CO2) and methane (CH4) gases at 298 K and pressure from 0.01 up to 2.0 MPa has been investigated computationally. Computational work refers to Monte Carlo (MC) simulation of each adsorbed gas on a graphite model with varying density of activation sites. The Grand Canonical Monte Carlo (GCMC) simulation technique was employed to obtain the uptake of each adsorbed gas by considering a graphite model of parallel sheets activated by carboxyl and hydroxyl groups, as observed experimentally. The simulation adsorption data for these gases within the examined carbon pore material are presented and discussed in terms of the adsorbate fluid molecular characteristics and corresponding interactions between adsorbate species and adsorbent material. We found that the simulated adsorption uptake of the examined graphite model under these conditions with regard to the aforementioned fluids increases in the order CO < CH4 < CO2.

[1]  Chongli Zhong,et al.  Computer Simulations of Adsorption Characteristics of Carbon Dioxide in Slit Graphite Pores , 2008 .

[2]  N. Quirke,et al.  Modelling Gas Adsorption in Slit-Pores Using Monte Carlo Simulation , 2001 .

[3]  V. Sizov,et al.  Adsorption of gas-water binary systems in carbon micropores: Computer simulation , 2007 .

[4]  K. Binder,et al.  The Monte Carlo Method in Condensed Matter Physics , 1992 .

[5]  L. F. Rull,et al.  Adsorption of Water on Activated Carbons: A Molecular Simulation Study , 1996 .

[6]  N. Metropolis,et al.  The Monte Carlo method. , 1949 .

[7]  D. Vos,et al.  Separation of CO2/CH4 mixtures with the MIL-53(Al) metal–organic framework , 2009 .

[8]  Berend Smit,et al.  Understanding Molecular Simulation , 2001 .

[9]  L. Scriven,et al.  Efficient molecular simulation of chemical potentials , 1989 .

[10]  Rafael B. Rios,et al.  Characterization of PSD of activated carbons by using slit and triangular pore geometries , 2010 .

[11]  W. L. Jorgensen,et al.  The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin. , 1988, Journal of the American Chemical Society.

[12]  Ioannis Skarmoutsos,et al.  Hydrogen bond, electron donor-acceptor dimer, and residence dynamics in supercritical CO(2)-ethanol mixtures and the effect of hydrogen bonding on single reorientational and translational dynamics: A molecular dynamics simulation study. , 2010, The Journal of chemical physics.

[13]  L. Peristeras,et al.  Adsorption of N2, CH4, CO and CO2 gases in single walled carbon nanotubes: A combined experimental and Monte Carlo molecular simulation study , 2010 .

[14]  Andrew G. Glen,et al.  APPL , 2001 .

[15]  D. Theodorou,et al.  Calculation of the chemical potential of chain molecules using the staged particle deletion scheme , 2001 .

[16]  G. G. Stokes.  "J." , 1890, The New Yale Book of Quotations.

[17]  Kwong H. Yung,et al.  Carbon Dioxide's Liquid-Vapor Coexistence Curve And Critical Properties as Predicted by a Simple Molecular Model , 1995 .

[18]  Wei Gao,et al.  New insights into the structure and reduction of graphite oxide. , 2009, Nature chemistry.

[19]  K. Kremer,et al.  Simulation Studies for Liquid Phenol: Properties Evaluated and Tested over a Range of Temperatures , 1998 .

[20]  R. Cracknell,et al.  Nitrogen Adsorption in Slit Pores at Ambient Temperatures: Comparison of Simulation and Experiment , 1994 .

[21]  F. Cansell,et al.  CO2−Ethanol Interaction Studied by Vibrational Spectroscopy in Supercritical CO2 , 2004 .

[22]  K. Kaneko,et al.  Evaluation of Low Concentrated Hydrophilic Sites on Microporous Carbon Surfaces with an X-ray Photoelectron Spectroscopy Ratio Method , 1995 .

[23]  M. Molina-Sabio,et al.  Effect of microporosity and oxygen surface groups of activated carbon in the adsorption of molecules of different polarity , 1992 .

[24]  K. Gubbins,et al.  Molecular simulation study of water–methanol mixtures in activated carbon pores , 2000 .

[25]  S. Mekala,et al.  Adsorption of CO, CO2 and CH4 on Cu-BTC and MIL-101 metal organic frameworks: Effect of open metal sites and adsorbate polarity , 2012 .

[26]  T. Bandosz,et al.  Experimental study of water adsorption on activated carbons , 1999 .

[27]  T. Centeno,et al.  Water adsorption on activated carbons with different degrees of oxidation , 1997 .

[28]  D. Lévesque,et al.  Monte Carlo simulations of hydrogen adsorption in single-walled carbon nanotubes , 1998 .

[29]  Y. Danten,et al.  Vibrational Spectra of CO2-Electron Donor−Acceptor Complexes from ab Initio , 2002 .

[30]  D. Theodorou,et al.  ON THE CALCULATION OF THE CHEMICAL POTENTIAL USING THE PARTICLE DELETION SCHEME , 1999 .

[31]  T. Steriotis,et al.  Micropore size distributions from CO2 using grand canonical Monte Carlo at ambient temperatures: cylindrical versus slit pore geometries , 2004 .

[32]  D. Theodorou,et al.  Prediction of Sorption of CO2 in Glassy Atactic Polystyrene at Elevated Pressures Through a New Computational Scheme , 2009 .

[33]  Doros N. Theodorou,et al.  Analytical treatment of the volume and surface area of molecules formed by an arbitrary collection of unequal spheres intersected by planes , 1991 .

[34]  A. Neimark,et al.  Molecular Level Models for CO2 Sorption in Nanopores , 1999 .

[35]  H. Boehm.,et al.  Some aspects of the surface chemistry of carbon blacks and other carbons , 1994 .

[36]  I. Lakatos,et al.  Colloids Surfaces A: Physicochem , 1998 .

[37]  M. Jorge,et al.  Simulation Study of the Effect of the Chemical Heterogeneity of Activated Carbon on Water Adsorption , 2002 .

[38]  Johann Fischer,et al.  Predictive power of effective intermolecular pair potentials : MD simulation results for methane up to 1000 MPa , 1990 .

[39]  J. Johnson,et al.  MOLECULAR SIMULATION OF HYDROGEN ADSORPTION IN SINGLE-WALLED CARBON NANOTUBES AND IDEALIZED CARBON SLIT PORES , 1999 .

[40]  Ioannis Skarmoutsos,et al.  Investigation of the local composition enhancement and related dynamics in supercritical CO2-cosolvent mixtures via computer simulation: the case of ethanol in CO2. , 2007, The Journal of chemical physics.

[41]  Alírio E. Rodrigues,et al.  Activated carbon for hydrogen purification by pressure swing adsorption: Multicomponent breakthrough curves and PSA performance , 2011 .