1. Methane adsorption in nanoporous carbon: the numerical estimation of optimal storage conditions
- Author
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Lucyna Firlej, Carlos Wexler, Bogdan Kuchta, L Ortiz, M.W. Roth, CIEB, Universidad Autónoma del Estado de Morelos, Matériaux divisés, interfaces, réactivité, électrochimie ( MADIREL ), Aix Marseille Université ( AMU ) -Centre National de la Recherche Scientifique ( CNRS ), Laboratoire Charles Coulomb ( L2C ), Université de Montpellier ( UM ) -Centre National de la Recherche Scientifique ( CNRS ), Centre IRMf de Marseille, Université de la Méditerranée - Aix-Marseille 2, Department of Physics and Astronomy [Columbia], University of Missouri-Columbia, Universidad Autonoma del Estado de Morelos (UAEM), Matériaux divisés, interfaces, réactivité, électrochimie (MADIREL), Aix Marseille Université (AMU)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Charles Coulomb (L2C), Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS), Department of Physics and Astronomy [Columbia] (Mizzou Physics), University of Missouri [Columbia] (Mizzou), University of Missouri System-University of Missouri System, and Centre National de la Recherche Scientifique (CNRS)-Aix Marseille Université (AMU)-Institut de Chimie du CNRS (INC)
- Subjects
Materials science ,Polymers and Plastics ,Monte Carlo method ,Thermodynamics ,Nanotechnology ,02 engineering and technology ,010402 general chemistry ,01 natural sciences ,7. Clean energy ,Methane ,Biomaterials ,chemistry.chemical_compound ,Adsorption ,Natural gas ,medicine ,Porosity ,Monte Carlo ,business.industry ,methane ,Metals and Alloys ,[CHIM.MATE]Chemical Sciences/Material chemistry ,gas storage ,021001 nanoscience & nanotechnology ,Supercritical fluid ,0104 chemical sciences ,Surfaces, Coatings and Films ,Electronic, Optical and Magnetic Materials ,porous carbon ,chemistry ,adsorption ,13. Climate action ,[ CHIM.MATE ] Chemical Sciences/Material chemistry ,0210 nano-technology ,business ,Bar (unit) ,Activated carbon ,medicine.drug - Abstract
International audience; The efficient storage and transportation of natural gas is one of the most important enabling technologies for use in energy applications. Adsorption in porous systems, which will allow the transportation of high-density fuel under low pressure, is one of the possible solutions. We present and discuss extensive grand canonical Monte Carlo (GCMC) simulation results of the adsorption of methane into slit-shaped graphitic pores of various widths (between 7 angstrom and 50 angstrom), and at pressures P between 0 bar and 360 bar. Our results shed light on the dependence of film structure on pore width and pressure. For large widths, we observe multi-layer adsorption at supercritical conditions, with excess amounts even at large distances from the pore walls originating from the attractive interaction exerted by a very high-density film in the first layer. We are also able to successfully model the experimental adsorption isotherms of heterogeneous activated carbon samples by means of an ensemble average of the pore widths, based exclusively on the pore-size distributions (PSD) calculated from subcritical nitrogen adsorption isotherms. Finally, we propose a new formula, based on the PSD ensemble averages, to calculate the isosteric heat of adsorption of heterogeneous systems from singlepore-width calculations. The methods proposed here will contribute to the rational design and optimization of future adsorption-based storage tanks.
- Published
- 2016