{"scopus_import":"1","publisher":"AIP Publishing","date_created":"2023-05-07T22:01:03Z","user_id":"4359f0d1-fa6c-11eb-b949-802e58b17ae8","oa_version":"Published Version","oa":1,"status":"public","related_material":{"link":[{"url":"https://github.com/BingqingCheng/mu-adsorption","relation":"software"},{"relation":"software","url":"https://github.com/BingqingCheng/S0"}]},"title":"Computing chemical potentials of adsorbed or confined fluids","quality_controlled":"1","pmid":1,"date_updated":"2023-08-01T14:34:49Z","tmp":{"image":"/images/cc_by.png","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","short":"CC BY (4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"article_processing_charge":"No","month":"04","day":"24","type":"journal_article","file":[{"date_updated":"2023-05-08T07:44:49Z","success":1,"file_id":"12918","file_size":6499468,"date_created":"2023-05-08T07:44:49Z","checksum":"4ab8c965f2fa4e17920bfa846847f137","relation":"main_file","content_type":"application/pdf","access_level":"open_access","creator":"dernst","file_name":"2023_JourChemicalPhysics_Schmid.pdf"}],"abstract":[{"lang":"eng","text":"The chemical potential of adsorbed or confined fluids provides insight into their unique thermodynamic properties and determines adsorption isotherms. However, it is often difficult to compute this quantity from atomistic simulations using existing statistical mechanical methods. We introduce a computational framework that utilizes static structure factors, thermodynamic integration, and free energy perturbation for calculating the absolute chemical potential of fluids. For demonstration, we apply the method to compute the adsorption isotherms of carbon dioxide in a metal-organic framework and water in carbon nanotubes."}],"department":[{"_id":"BiCh"}],"issue":"16","publication_status":"published","date_published":"2023-04-24T00:00:00Z","year":"2023","volume":158,"intvolume":"       158","ddc":["540"],"file_date_updated":"2023-05-08T07:44:49Z","isi":1,"acknowledgement":"We thank Aleks Reinhardt and Daan Frenkel for their insightful comments and suggestions on the article. B.C. acknowledges the resources provided by the Cambridge Tier-2 system operated by the University of Cambridge Research Computing Service funded by EPSRC Tier-2 capital Grant No. EP/P020259/1.","publication_identifier":{"eissn":["1089-7690"]},"external_id":{"pmid":["37093149"],"isi":["001010676000010"],"arxiv":["2302.01297"]},"has_accepted_license":"1","publication":"The Journal of Chemical Physics","author":[{"full_name":"Schmid, Rochus","first_name":"Rochus","last_name":"Schmid"},{"orcid":"0000-0002-3584-9632","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","full_name":"Cheng, Bingqing","last_name":"Cheng","first_name":"Bingqing"}],"doi":"10.1063/5.0146711","_id":"12912","article_number":"161101 ","language":[{"iso":"eng"}],"article_type":"original","citation":{"short":"R. Schmid, B. Cheng, The Journal of Chemical Physics 158 (2023).","ista":"Schmid R, Cheng B. 2023. Computing chemical potentials of adsorbed or confined fluids. The Journal of Chemical Physics. 158(16), 161101.","chicago":"Schmid, Rochus, and Bingqing Cheng. “Computing Chemical Potentials of Adsorbed or Confined Fluids.” <i>The Journal of Chemical Physics</i>. AIP Publishing, 2023. <a href=\"https://doi.org/10.1063/5.0146711\">https://doi.org/10.1063/5.0146711</a>.","apa":"Schmid, R., &#38; Cheng, B. (2023). Computing chemical potentials of adsorbed or confined fluids. <i>The Journal of Chemical Physics</i>. AIP Publishing. <a href=\"https://doi.org/10.1063/5.0146711\">https://doi.org/10.1063/5.0146711</a>","ama":"Schmid R, Cheng B. Computing chemical potentials of adsorbed or confined fluids. <i>The Journal of Chemical Physics</i>. 2023;158(16). doi:<a href=\"https://doi.org/10.1063/5.0146711\">10.1063/5.0146711</a>","ieee":"R. Schmid and B. Cheng, “Computing chemical potentials of adsorbed or confined fluids,” <i>The Journal of Chemical Physics</i>, vol. 158, no. 16. AIP Publishing, 2023.","mla":"Schmid, Rochus, and Bingqing Cheng. “Computing Chemical Potentials of Adsorbed or Confined Fluids.” <i>The Journal of Chemical Physics</i>, vol. 158, no. 16, 161101, AIP Publishing, 2023, doi:<a href=\"https://doi.org/10.1063/5.0146711\">10.1063/5.0146711</a>."}}