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タイトル: | GCMC kernel for analyzing the pore size distribution of porous carbons based on a simplified slit-pore model considering surface energetic heterogeneity |
著者: | Hiraide, Shotaro ![]() ![]() ![]() Yamamoto, Kohei Tanaka, Hideki Nakai, Kazuyuki Watanabe, Satoshi ![]() ![]() ![]() Miyahara, Minoru T. |
著者名の別形: | 平出, 翔太郎 山本, 康平 渡邉, 哲 宮原, 稔 |
キーワード: | Pore size distribution Surface roughness Kernel Molecular simulation Porous carbon |
発行日: | Nov-2023 |
出版者: | Springer Nature |
誌名: | Adsorption |
巻: | 29 |
号: | 7-8 |
開始ページ: | 387 |
終了ページ: | 399 |
抄録: | For porous carbons, which typically have hierarchical structures, the pore size distribution (PSD) is one of the most important characteristics and is currently evaluated by using kernel fitting methods represented by non-local density functional theory. Herein, we present new kernels for N₂ and Ar adsorption at 77 K and 87 K, respectively, derived from Monte Carlo (MC) simulations based on a carbon slit-pore model that considers energetic heterogeneity due to surface roughness. The model consists of a locally scaled Lennard–Jones (LJ) 10-4 potential and Steele’s 10-4-3 potential, and the scaling factors of the LJ 10-4 potential are assumed to follow a normal distribution that mimics the adsorption behavior on real carbon black. In contrast to our previous MC kernel based on Steele’s 10-4-3 potential, the local isotherms of the new kernel did not show a steep increase due to adsorption layer formation. Despite the improved fit for adsorption isotherms, PSDs obtained from the proposed kernel unfortunately show a non-negligible valley around 1 nm, which is a major artifact of the kernel fitting approach. A careful comparison of the smooth and rough surface models indicated that the definitive cause of the artifact lies not in the formation of monolayers, which was believed so far, but rather in the pore-filling behavior, which provides a major clue for constructing a completely artifact-free kernel based on molecular simulations. |
著作権等: | This version of the article has been accepted for publication, after peer review (when applicable) and is subject to Springer Nature’s AM terms of use, but is not the Version of Record and does not reflect post-acceptance improvements, or any corrections. The Version of Record is available online at: https://doi.org/10.1007/s10450-023-00418-7 The full-text file will be made open to the public on 24 October 2024 in accordance with publisher's 'Terms and Conditions for Self-Archiving'. This is not the published version. Please cite only the published version. この論文は出版社版でありません。引用の際には出版社版をご確認ご利用ください。 |
URI: | http://hdl.handle.net/2433/287161 |
DOI(出版社版): | 10.1007/s10450-023-00418-7 |
出現コレクション: | 学術雑誌掲載論文等 |
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