{"status":"public","related_material":{"record":[{"status":"public","id":"14619","relation":"research_data"}]},"quality_controlled":"1","title":"A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals","date_created":"2023-11-26T23:00:54Z","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","oa_version":"Published Version","oa":1,"scopus_import":"1","publisher":"AIP Publishing","issue":"18","date_published":"2023-11-14T00:00:00Z","publication_status":"published","abstract":[{"text":"Computing the solubility of crystals in a solvent using atomistic simulations is notoriously challenging due to the complexities and convergence issues associated with free-energy methods, as well as the slow equilibration in direct-coexistence simulations. This paper introduces a molecular-dynamics workflow that simplifies and robustly computes the solubility of molecular or ionic crystals. This method is considerably more straightforward than the state-of-the-art, as we have streamlined and optimised each step of the process. Specifically, we calculate the chemical potential of the crystal using the gas-phase molecule as a reference state, and employ the S0 method to determine the concentration dependence of the chemical potential of the solute. We use this workflow to predict the solubilities of sodium chloride in water, urea polymorphs in water, and paracetamol polymorphs in both water and ethanol. Our findings indicate that the predicted solubility is sensitive to the chosen potential energy surface. Furthermore, we note that the harmonic approximation often fails for both molecular crystals and gas molecules at or above room temperature, and that the assumption of an ideal solution becomes less valid for highly soluble substances.","lang":"eng"}],"department":[{"_id":"BiCh"}],"day":"14","type":"journal_article","file":[{"creator":"dernst","access_level":"open_access","file_name":"2023_JourChemicalPhysics_Reinhardt.pdf","content_type":"application/pdf","checksum":"f668ee0d07096eef81159d05bc27aabc","relation":"main_file","file_size":6276059,"date_created":"2023-11-28T08:39:06Z","success":1,"file_id":"14620","date_updated":"2023-11-28T08:39:06Z"}],"date_updated":"2023-11-28T08:39:23Z","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":"Yes (in subscription journal)","month":"11","acknowledgement":"A.R. and B.C. acknowledge 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. P.Y.C. acknowledges support from the Ernest Oppenheimer Fund and the Winton Programme for the Physics of Sustainability.","file_date_updated":"2023-11-28T08:39:06Z","ddc":["530","540"],"volume":159,"intvolume":"       159","year":"2023","citation":{"ama":"Reinhardt A, Chew PY, Cheng B. A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals. <i>Journal of Chemical Physics</i>. 2023;159(18). doi:<a href=\"https://doi.org/10.1063/5.0173341\">10.1063/5.0173341</a>","ista":"Reinhardt A, Chew PY, Cheng B. 2023. A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals. Journal of Chemical Physics. 159(18), 184110.","chicago":"Reinhardt, Aleks, Pin Yu Chew, and Bingqing Cheng. “A Streamlined Molecular-Dynamics Workflow for Computing Solubilities of Molecular and Ionic Crystals.” <i>Journal of Chemical Physics</i>. AIP Publishing, 2023. <a href=\"https://doi.org/10.1063/5.0173341\">https://doi.org/10.1063/5.0173341</a>.","apa":"Reinhardt, A., Chew, P. Y., &#38; Cheng, B. (2023). A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals. <i>Journal of Chemical Physics</i>. AIP Publishing. <a href=\"https://doi.org/10.1063/5.0173341\">https://doi.org/10.1063/5.0173341</a>","short":"A. Reinhardt, P.Y. Chew, B. Cheng, Journal of Chemical Physics 159 (2023).","mla":"Reinhardt, Aleks, et al. “A Streamlined Molecular-Dynamics Workflow for Computing Solubilities of Molecular and Ionic Crystals.” <i>Journal of Chemical Physics</i>, vol. 159, no. 18, 184110, AIP Publishing, 2023, doi:<a href=\"https://doi.org/10.1063/5.0173341\">10.1063/5.0173341</a>.","ieee":"A. Reinhardt, P. Y. Chew, and B. Cheng, “A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals,” <i>Journal of Chemical Physics</i>, vol. 159, no. 18. AIP Publishing, 2023."},"article_type":"original","article_number":"184110","_id":"14603","language":[{"iso":"eng"}],"has_accepted_license":"1","author":[{"full_name":"Reinhardt, Aleks","last_name":"Reinhardt","first_name":"Aleks"},{"full_name":"Chew, Pin Yu","first_name":"Pin Yu","last_name":"Chew"},{"last_name":"Cheng","first_name":"Bingqing","full_name":"Cheng, Bingqing","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","orcid":"0000-0002-3584-9632"}],"publication":"Journal of Chemical Physics","doi":"10.1063/5.0173341","publication_identifier":{"issn":["0021-9606"],"eissn":["1089-7690"]},"external_id":{"arxiv":["2308.10886"]}}