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. 2017 Nov 16;8:1539. doi: 10.1038/s41467-017-01478-4

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© The Author(s) 2017

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 7 — Comparison of GCMC simulation results with available experimental data for AXUBOL and REGYOT. a Methane adsorption isotherms of AXUBOL at 273 K in the low-pressure regime. b Methane adsorption isotherms of REGYOT at 298 K in the high-pressure regime. Gray isotherm is the experimental methane adsorption data from previous references for the respective candidate MOFs. GCMC simulation results of the pristine case in our simulations are found to closely match the available experimental data