{"ddc":["530","540"],"date_created":"2023-01-16T09:56:20Z","scopus_import":"1","_id":"12249","publication":"The Journal of Chemical Physics","day":"30","status":"public","external_id":{"isi":["000862856000003"]},"language":[{"iso":"eng"}],"oa_version":"Published Version","related_material":{"link":[{"url":"https://github.com/ BingqingCheng/S0","relation":"software"}]},"license":"https://creativecommons.org/licenses/by/4.0/","keyword":["Physical and Theoretical Chemistry","General Physics and Astronomy"],"author":[{"id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","full_name":"Cheng, Bingqing","orcid":"0000-0002-3584-9632","first_name":"Bingqing","last_name":"Cheng"}],"publisher":"AIP Publishing","file":[{"date_created":"2023-01-30T09:07:00Z","content_type":"application/pdf","file_size":4402384,"file_id":"12441","file_name":"2022_JourChemPhysics_Cheng.pdf","date_updated":"2023-01-30T09:07:00Z","relation":"main_file","access_level":"open_access","creator":"dernst","checksum":"b0915b706568a663a9a372fca24adf35","success":1}],"date_published":"2022-09-30T00:00:00Z","has_accepted_license":"1","article_processing_charge":"No","publication_status":"published","publication_identifier":{"eissn":["1089-7690"],"issn":["0021-9606"]},"article_number":"121101","month":"09","date_updated":"2023-08-04T09:43:11Z","tmp":{"image":"/images/cc_by.png","short":"CC BY (4.0)","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"article_type":"original","type":"journal_article","intvolume":"       157","title":"Computing chemical potentials of solutions from structure factors","doi":"10.1063/5.0107059","citation":{"chicago":"Cheng, Bingqing. “Computing Chemical Potentials of Solutions from Structure Factors.” <i>The Journal of Chemical Physics</i>. AIP Publishing, 2022. <a href=\"https://doi.org/10.1063/5.0107059\">https://doi.org/10.1063/5.0107059</a>.","ista":"Cheng B. 2022. Computing chemical potentials of solutions from structure factors. The Journal of Chemical Physics. 157(12), 121101.","short":"B. Cheng, The Journal of Chemical Physics 157 (2022).","mla":"Cheng, Bingqing. “Computing Chemical Potentials of Solutions from Structure Factors.” <i>The Journal of Chemical Physics</i>, vol. 157, no. 12, 121101, AIP Publishing, 2022, doi:<a href=\"https://doi.org/10.1063/5.0107059\">10.1063/5.0107059</a>.","ama":"Cheng B. Computing chemical potentials of solutions from structure factors. <i>The Journal of Chemical Physics</i>. 2022;157(12). doi:<a href=\"https://doi.org/10.1063/5.0107059\">10.1063/5.0107059</a>","apa":"Cheng, B. (2022). Computing chemical potentials of solutions from structure factors. <i>The Journal of Chemical Physics</i>. AIP Publishing. <a href=\"https://doi.org/10.1063/5.0107059\">https://doi.org/10.1063/5.0107059</a>","ieee":"B. Cheng, “Computing chemical potentials of solutions from structure factors,” <i>The Journal of Chemical Physics</i>, vol. 157, no. 12. AIP Publishing, 2022."},"acknowledgement":"I thank Daan Frenkel for providing feedback on an early draft and for stimulating discussions, Debashish Mukherji and Robinson Cortes-Huerto for sharing the trajectories for urea–water mixtures, and Aleks Reinhardt for useful suggestions on the manuscript.","year":"2022","file_date_updated":"2023-01-30T09:07:00Z","department":[{"_id":"BiCh"}],"isi":1,"quality_controlled":"1","abstract":[{"text":"The chemical potential of a component in a solution is defined as the free energy change as the amount of that component changes. Computing this fundamental thermodynamic property from atomistic simulations is notoriously difficult because of the convergence issues involved in free energy methods and finite size effects. This Communication presents the so-called S0 method, which can be used to obtain chemical potentials from static structure factors computed from equilibrium molecular dynamics simulations under the isothermal–isobaric ensemble. This new method is demonstrated on the systems of binary Lennard-Jones particles, urea–water mixtures, a NaCl aqueous solution, and a high-pressure carbon–hydrogen mixture. ","lang":"eng"}],"issue":"12","oa":1,"user_id":"4359f0d1-fa6c-11eb-b949-802e58b17ae8","volume":157}