{"intvolume":"       161","doi":"10.1063/5.0217232","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","date_published":"2024-07-14T00:00:00Z","quality_controlled":"1","day":"14","issue":"3","author":[{"full_name":"Wang, Xiaoyu","last_name":"Wang","id":"8dff9c62-32b0-11ee-9fa8-fc73025e10f3","first_name":"Xiaoyu"},{"first_name":"Bingqing","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","last_name":"Cheng","orcid":"0000-0002-3584-9632","full_name":"Cheng, Bingqing"}],"date_updated":"2024-07-22T07:29:46Z","article_type":"original","title":"Integrating molecular dynamics simulations and experimental data for azeotrope predictions in binary mixtures","scopus_import":"1","publication":"Journal of Chemical Physics","acknowledgement":"B.C. thanks Alessandro Laio, who introduced the phenomenon of azeotrope and suggested using the S0 method to compute it. B.C. and X.W. thank Felix Wodaczek for the insightful comments and suggestions on the manuscript. B.C. and X.W. acknowledge 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).","month":"07","oa_version":"Preprint","status":"public","type":"journal_article","related_material":{"link":[{"relation":"software","url":"https://github.com/Xiaoyu-Wang-Stone/Azeotrope_S0"}]},"_id":"17278","volume":161,"publisher":"AIP Publishing","main_file_link":[{"url":"https://doi.org/10.48550/arXiv.2405.02216","open_access":"1"}],"date_created":"2024-07-21T22:01:00Z","article_processing_charge":"No","department":[{"_id":"BiCh"},{"_id":"GradSch"}],"year":"2024","article_number":"034111","citation":{"apa":"Wang, X., &#38; Cheng, B. (2024). Integrating molecular dynamics simulations and experimental data for azeotrope predictions in binary mixtures. <i>Journal of Chemical Physics</i>. AIP Publishing. <a href=\"https://doi.org/10.1063/5.0217232\">https://doi.org/10.1063/5.0217232</a>","chicago":"Wang, Xiaoyu, and Bingqing Cheng. “Integrating Molecular Dynamics Simulations and Experimental Data for Azeotrope Predictions in Binary Mixtures.” <i>Journal of Chemical Physics</i>. AIP Publishing, 2024. <a href=\"https://doi.org/10.1063/5.0217232\">https://doi.org/10.1063/5.0217232</a>.","ista":"Wang X, Cheng B. 2024. Integrating molecular dynamics simulations and experimental data for azeotrope predictions in binary mixtures. Journal of Chemical Physics. 161(3), 034111.","ieee":"X. Wang and B. Cheng, “Integrating molecular dynamics simulations and experimental data for azeotrope predictions in binary mixtures,” <i>Journal of Chemical Physics</i>, vol. 161, no. 3. AIP Publishing, 2024.","short":"X. Wang, B. Cheng, Journal of Chemical Physics 161 (2024).","ama":"Wang X, Cheng B. Integrating molecular dynamics simulations and experimental data for azeotrope predictions in binary mixtures. <i>Journal of Chemical Physics</i>. 2024;161(3). doi:<a href=\"https://doi.org/10.1063/5.0217232\">10.1063/5.0217232</a>","mla":"Wang, Xiaoyu, and Bingqing Cheng. “Integrating Molecular Dynamics Simulations and Experimental Data for Azeotrope Predictions in Binary Mixtures.” <i>Journal of Chemical Physics</i>, vol. 161, no. 3, 034111, AIP Publishing, 2024, doi:<a href=\"https://doi.org/10.1063/5.0217232\">10.1063/5.0217232</a>."},"publication_status":"published","external_id":{"arxiv":["2405.02216"]},"corr_author":"1","language":[{"iso":"eng"}],"abstract":[{"text":"An azeotrope is a constant boiling point mixture, and its behavior is important for fluid separation processes. Predicting azeotropes from atomistic simulations is difficult due to the complexities and convergence problems of Monte Carlo and free-energy perturbation techniques. Here, we present a methodology for predicting the azeotropes of binary mixtures, which computes the compositional dependence of chemical potentials from molecular dynamics simulations using the S0 method and employs experimental boiling point and vaporization enthalpy data. Using this methodology, we reproduce the azeotropes, or lack thereof, in five case studies, including ethanol/water, ethanol/isooctane, methanol/water, hydrazine/water, and acetone/chloroform mixtures. We find that it is crucial to use the experimental boiling point and vaporization enthalpy for reliable azeotrope predictions, as empirical force fields are not accurate enough for these quantities. Finally, we use regular solution models to rationalize the azeotropes and reveal that they tend to form when the mixture components have similar boiling points and strong interactions.","lang":"eng"}],"publication_identifier":{"issn":["0021-9606"],"eissn":["1089-7690"]},"oa":1}