Methane adsorption in nanoporous carbon: the numerical estimation of optimal storage conditions

• Published in: Materials research express Vol. 3; no. 5; p. 55011
• Main Authors: Ortiz, L, Kuchta, B, Firlej, L, Roth, M W, Wexler, C
• Format: Journal Article
• Language: English
• Published: IOP Publishing 01.05.2016; IOP Publishing Ltd
• Subjects: Adsorption; Chemical Sciences; Computer simulation; gas storage; High density; Isotherms; Material chemistry; Mathematical models; Methane; Monte Carlo; Porosity; porous carbon; Transportation; methane; porous carbon; adsorption; Monte Carlo; gas storage
• ISSN: 2053-1591; 2053-1591
• DOI: 10.1088/2053-1591/3/5/055011

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 Å and 50 Å), 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 single-pore-width calculations. The methods proposed here will contribute to the rational design and optimization of future adsorption-based storage tanks.