{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,22]],"date-time":"2026-10-22T17:33:08Z","timestamp":1792690388081,"version":"4.5.0"},"reference-count":83,"publisher":"AIP Publishing","issue":"3","license":[{"start":{"date-parts":[[2024,7,15]],"date-time":"2024-07-15T00:00:00Z","timestamp":1721001600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"},{"start":{"date-parts":[[2024,7,15]],"date-time":"2024-07-15T00:00:00Z","timestamp":1721001600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100000266","name":"Engineering and Physical Sciences Research Council","doi-asserted-by":"publisher","award":["EP\/P020259\/1"],"award-info":[{"award-number":["EP\/P020259\/1"]}],"id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2024,7,21]]},"abstract":"<jats:p>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.<\/jats:p>","DOI":"10.1063\/5.0217232","type":"journal-article","created":{"date-parts":[[2024,7,15]],"date-time":"2024-07-15T10:20:00Z","timestamp":1721038800000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":8,"title":["Integrating molecular dynamics simulations and experimental data for azeotrope predictions in binary mixtures"],"prefix":"10.1063","volume":"161","author":[{"ORCID":"https:\/\/orcid.org\/0009-0005-1414-1650","authenticated-orcid":false,"given":"Xiaoyu","family":"Wang","sequence":"first","affiliation":[{"name":"Institute of Science and Technology Austria 1 , Am Campus 1, 3400 Klosterneuburg, Austria"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3584-9632","authenticated-orcid":false,"given":"Bingqing","family":"Cheng","sequence":"additional","affiliation":[{"name":"Institute of Science and Technology Austria 1 , Am Campus 1, 3400 Klosterneuburg, Austria"},{"name":"Department of Chemistry, University of California 2 , Berkeley, California 94720, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2024,7,15]]},"reference":[{"key":"2024073113204731500_c1","doi-asserted-by":"publisher","first-page":"96","DOI":"10.1002\/aic.690420110","article-title":"Journal review. Azeotropic distillation","volume":"42","year":"1996","journal-title":"AIChE J."},{"key":"2024073113204731500_c2","volume-title":"Azeotropic Data\u2014III","year":"1973"},{"key":"2024073113204731500_c3","volume-title":"Design and Control of Distillation Systems for Separating Azeotropes","year":"2010"},{"key":"2024073113204731500_c4","doi-asserted-by":"publisher","first-page":"106194","DOI":"10.1016\/j.fuproc.2019.106194","article-title":"Effects of blending C3-C4 alcohols on motor gasoline properties and performance of spark ignition engines: A review","volume":"197","year":"2020","journal-title":"Fuel Process. Technol."},{"key":"2024073113204731500_c5","doi-asserted-by":"publisher","first-page":"108985","DOI":"10.1016\/j.cep.2022.108985","article-title":"Recent developments in utilizing hydrous ethanol for diverse engine technologies","volume":"177","year":"2022","journal-title":"Chem. Eng. Process. Intensif."},{"key":"2024073113204731500_c6","volume-title":"Handbook for Critical Cleaning: Cleaning Agents and Systems","year":"2011"},{"key":"2024073113204731500_c7","volume-title":"Development of Azeotropic Blends to Replace TCE and nPB in Vapor Degreasing Operations","year":"2016"},{"key":"2024073113204731500_c8","doi-asserted-by":"publisher","first-page":"19463","DOI":"10.1021\/jp0535238","article-title":"Molecular modeling of phase behavior and microstructure of acetone\u2013chloroform\u2013methanol binary mixtures","volume":"109","year":"2005","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"2024073113204731500_c9","doi-asserted-by":"publisher","first-page":"5985","DOI":"10.1021\/jp810915z","article-title":"Transferable force field for alcohols and polyalcohols","volume":"113","year":"2009","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"2024073113204731500_c10","doi-asserted-by":"publisher","first-page":"034503","DOI":"10.1063\/1.2215612","article-title":"Vapor\u2013liquid equilibria from the triple point up to the critical point for the new generation of TIP4P-like models: TIP4P\/Ew, TIP4P\/2005, and TIP4P\/ice","volume":"125","year":"2006","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024073113204731500_c11","doi-asserted-by":"publisher","first-page":"13271","DOI":"10.1021\/acs.iecr.0c01292","article-title":"Cluster formation and its role in the elimination of azeotrope of the acetone\u2013methanol mixture by ionic liquids","volume":"59","year":"2020","journal-title":"Ind. Eng. Chem. Res."},{"key":"2024073113204731500_c12","doi-asserted-by":"publisher","first-page":"813","DOI":"10.1080\/00268978700101491","article-title":"Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble","volume":"61","year":"1987","journal-title":"Mol. Phys."},{"key":"2024073113204731500_c13","doi-asserted-by":"publisher","first-page":"127","DOI":"10.1016\/s0378-3812(01)00489-7","article-title":"Accurate vapour\u2013liquid equilibrium calculations for complex systems using the reaction Gibbs ensemble Monte Carlo simulation method","volume":"181","year":"2001","journal-title":"Fluid Phase Equilib."},{"key":"2024073113204731500_c14","doi-asserted-by":"publisher","first-page":"3093","DOI":"10.1021\/jp003882x","article-title":"Monte Carlo calculations for alcohols and their mixtures with alkanes. transferable potentials for phase equilibria. 5. United-atom description of primary, secondary, and tertiary alcohols","volume":"105","year":"2001","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"2024073113204731500_c15","doi-asserted-by":"publisher","first-page":"7627","DOI":"10.1063\/1.1464822","article-title":"Prediction of the phase behavior of acetonitrile and methanol with ab\u00a0initio pair potentials. I. Pure components","volume":"116","year":"2002","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024073113204731500_c16","doi-asserted-by":"publisher","first-page":"18974","DOI":"10.1021\/jp0504827","article-title":"Transferable potentials for phase equilibria. 7. Primary, secondary, and tertiary amines, nitroalkanes and nitrobenzene, nitriles, amides, pyridine, and pyrimidine","volume":"109","year":"2005","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"2024073113204731500_c17","doi-asserted-by":"publisher","first-page":"1125","DOI":"10.1080\/08927022.2017.1336665","article-title":"Monte Carlo simulations of vapour\u2013liquid phase equilibrium and microstructure for the system containing azeotropes","volume":"43","year":"2017","journal-title":"Mol. Simul."},{"key":"2024073113204731500_c18","doi-asserted-by":"publisher","first-page":"3371","DOI":"10.1021\/acs.jpcb.9b12013","article-title":"Molecular mechanism for azeotrope formation in ethanol\/benzene binary mixtures through Gibbs ensemble Monte Carlo simulation","volume":"124","year":"2020","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"2024073113204731500_c19","doi-asserted-by":"publisher","first-page":"6405","DOI":"10.1021\/jp811229q","article-title":"Solubility and molecular conformations of n-alkane chains in water","volume":"113","year":"2009","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"2024073113204731500_c20","doi-asserted-by":"publisher","first-page":"287","DOI":"10.1021\/acs.jpcb.6b09690","article-title":"Molecular simulation of gas solubility in nitrile butadiene rubber","volume":"121","year":"2017","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"2024073113204731500_c21","doi-asserted-by":"publisher","first-page":"840","DOI":"10.1021\/acs.jpcb.9b08965","article-title":"Comparing alchemical free energy estimates to experimental values based on the ben-naim formula: How much agreement can we expect?","volume":"124","year":"2020","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"2024073113204731500_c22","volume-title":"Understanding Molecular Simulation: From Algorithms to Applications","year":"2023"},{"key":"2024073113204731500_c23","doi-asserted-by":"publisher","first-page":"118751","DOI":"10.1016\/j.ces.2023.118751","article-title":"Implementation of solvation free energy framework to predict the vapor\u2013liquid equilibrium behaviors for the water\u2013hydrazine and ethanol\u2013water azeotropic systems","volume":"275","year":"2023","journal-title":"Chem. Eng. Sci."},{"key":"2024073113204731500_c24","doi-asserted-by":"publisher","first-page":"116","DOI":"10.1002\/aic.690210115","article-title":"Statistical thermodynamics of liquid mixtures: A new expression for the excess Gibbs energy of partly or completely miscible systems","volume":"21","year":"1975","journal-title":"AIChE J."},{"key":"2024073113204731500_c25","doi-asserted-by":"publisher","first-page":"113731","DOI":"10.1016\/j.fluid.2023.113731","article-title":"SPT-NRTL: A physics-guided machine learning model to predict thermodynamically consistent activity coefficients","volume":"568","year":"2023","journal-title":"Fluid Phase Equilib."},{"key":"2024073113204731500_c26","doi-asserted-by":"publisher","first-page":"119358","DOI":"10.1016\/j.ces.2023.119358","article-title":"Vapor\u2013liquid phase equilibria behavior prediction of binary mixtures using machine learning","volume":"282","year":"2023","journal-title":"Chem. Eng. Sci."},{"key":"2024073113204731500_c27","doi-asserted-by":"publisher","first-page":"43","DOI":"10.1016\/s0378-3812(00)00357-5","article-title":"COSMO-RS: A novel and efficient method for the a priori prediction of thermophysical data of liquids","volume":"172","year":"2000","journal-title":"Fluid Phase Equilib."},{"key":"2024073113204731500_c28","doi-asserted-by":"publisher","first-page":"121101","DOI":"10.1063\/5.0107059","article-title":"Computing chemical potentials of solutions from structure factors","volume":"157","year":"2022","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024073113204731500_c29","unstructured":"See http:\/\/www.chemspider.com for Chemspider; accessed 29 04 2024."},{"key":"2024073113204731500_c30","unstructured":"See https:\/\/www.nist.gov\/ for National Institute of Standards and Technology (NIST); accessed 29 04 2024."},{"key":"2024073113204731500_c31","unstructured":"See https:\/\/pubchem.ncbi.nlm.nih.gov\/ for PubChem; accessed 29 04 2024."},{"key":"2024073113204731500_c32","unstructured":"See https:\/\/www.reaxys.com\/ for Reaxys; accessed 29 04 2024."},{"key":"2024073113204731500_c33","doi-asserted-by":"publisher","first-page":"774","DOI":"10.1063\/1.1748352","article-title":"The statistical mechanical theory of solutions. I","volume":"19","year":"1951","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024073113204731500_c34","volume-title":"Molecular Theory of Solutions","year":"2006"},{"key":"2024073113204731500_c35","doi-asserted-by":"publisher","first-page":"19","DOI":"10.1016\/j.softx.2015.06.001","article-title":"GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers","volume":"1-2","year":"2015","journal-title":"SoftwareX"},{"key":"2024073113204731500_c36","doi-asserted-by":"publisher","first-page":"127","DOI":"10.1002\/andp.18812480110","article-title":"Ueber die anwendung des satzes vom virial in der kinetischen theorie der gase","volume":"248","year":"1881","journal-title":"Ann. Phys."},{"key":"2024073113204731500_c37","first-page":"1703","article-title":"Sur le m\u00e9lange des gaz","volume":"126","year":"1898","journal-title":"C. R. Hebd. Seances Acad. Sci."},{"key":"2024073113204731500_c38","doi-asserted-by":"publisher","first-page":"2810","DOI":"10.1021\/ja00008a002","article-title":"OPLS potential functions for nucleotide bases. Relative association constants of hydrogen-bonded base pairs in chloroform","volume":"113","year":"1991","journal-title":"J.\u00a0Am. Chem. Soc."},{"key":"2024073113204731500_c39","doi-asserted-by":"publisher","first-page":"1463","DOI":"10.1002\/(sici)1096-987x(199709)18:12&lt;1463::aid-jcc4&gt;3.3.co;2-l","article-title":"LINCS: A linear constraint solver for molecular simulations","volume":"18","year":"1997","journal-title":"J.\u00a0Comput. Chem."},{"key":"2024073113204731500_c40","doi-asserted-by":"publisher","first-page":"094503","DOI":"10.1063\/1.1854625","article-title":"Stress anisotropy induced by periodic boundary conditions","volume":"122","year":"2005","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024073113204731500_c41","doi-asserted-by":"publisher","first-page":"114702","DOI":"10.1063\/1.2018640","article-title":"Oscillatory surface tension due to finite-size effects","volume":"123","year":"2005","journal-title":"J.\u00a0Comput. Chem."},{"key":"2024073113204731500_c42","doi-asserted-by":"publisher","first-page":"124513","DOI":"10.1063\/1.3238550","article-title":"Effect of the interfacial area on the equilibrium properties of Lennard-Jones fluid","volume":"131","year":"2009","journal-title":"J.\u00a0Comput. Chem."},{"key":"2024073113204731500_c43","doi-asserted-by":"publisher","first-page":"21385","DOI":"10.33011\/livecoms.2.1.21385","article-title":"A guide to computing interfacial properties of fluids from molecular simulations [article v1.0]","volume":"2","year":"2020","journal-title":"Living J. Comput. Mol. Sci."},{"key":"2024073113204731500_c44","doi-asserted-by":"publisher","first-page":"014101","DOI":"10.1063\/1.2408420","article-title":"Canonical sampling through velocity rescaling","volume":"126","year":"2007","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024073113204731500_c45","doi-asserted-by":"publisher","first-page":"180102","DOI":"10.1103\/physrevb.92.180102","article-title":"Solid-liquid interfacial free energy out of equilibrium","volume":"92","year":"2015","journal-title":"Phys. Rev. B"},{"key":"2024073113204731500_c46","doi-asserted-by":"publisher","volume-title":"NIST Chemistry WebBook,","DOI":"10.18434\/T4D303"},{"key":"2024073113204731500_c47","article-title":"Enthalpies of Vaporization of Organic Compounds: A critical Review and Data Compilation","volume":"109","year":"1986","journal-title":"J.\u00a0Am. Chem. Soc."},{"key":"2024073113204731500_c48","doi-asserted-by":"publisher","first-page":"2917","DOI":"10.1021\/j100345a015","article-title":"Experimental and theoretical studies of the infrared spectra of hydrazines: N2H4, N2H3D, N2H2D2, N2HD3, and N2D4","volume":"93","year":"1989","journal-title":"J.\u00a0Phys. Chem."},{"key":"2024073113204731500_c49","doi-asserted-by":"publisher","first-page":"2293","DOI":"10.1021\/ja01175a007","article-title":"Hydrazine: Heat capacity, heats of fusion and vaporization, vapor pressure, entropy and thermodynamic functions","volume":"71","year":"1949","journal-title":"J.\u00a0Am. Chem. Soc."},{"key":"2024073113204731500_c50","doi-asserted-by":"publisher","first-page":"123","DOI":"10.1063\/1.1420703","article-title":"Evaluated enthalpies of formation of the stable closed shell C1 and C2 chlorinated hydrocarbons","volume":"31","year":"2002","journal-title":"J.\u00a0Phys. Chem. Ref. Data"},{"key":"2024073113204731500_c51","doi-asserted-by":"publisher","first-page":"101","DOI":"10.1080\/08927022.2013.842994","article-title":"An online parameter and property database for the trappe force field","volume":"40","year":"2013","journal-title":"Mol. Simul."},{"key":"2024073113204731500_c52","doi-asserted-by":"publisher","first-page":"9665","DOI":"10.1063\/1.1683075","article-title":"Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew","volume":"120","year":"2004","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024073113204731500_c53","doi-asserted-by":"publisher","first-page":"1276","DOI":"10.1021\/j100398a015","article-title":"Optimized intermolecular potential functions for liquid alcohols","volume":"90","year":"1986","journal-title":"J.\u00a0Phys. Chem."},{"key":"2024073113204731500_c54","doi-asserted-by":"publisher","first-page":"2964","DOI":"10.1021\/acs.jctc.1c00075","article-title":"Kirkwood\u2013Buff-derived force field for peptides and proteins: Philosophy and development of KBFF20","volume":"17","year":"2021","journal-title":"J.\u00a0Chem. Theory Comput."},{"key":"2024073113204731500_c55","doi-asserted-by":"publisher","first-page":"6269","DOI":"10.1021\/j100308a038","article-title":"The missing term in effective pair potentials","volume":"91","year":"1987","journal-title":"J.\u00a0Phys. Chem."},{"key":"2024073113204731500_c56","doi-asserted-by":"publisher","first-page":"064505","DOI":"10.1063\/1.4975778","article-title":"A corresponding-states analysis of the liquid\u2013vapor equilibrium properties of common water models","volume":"146","year":"2017","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024073113204731500_c57","doi-asserted-by":"publisher","first-page":"2905","DOI":"10.1021\/ie50480a060","article-title":"Vapor\u2013liquid equilibria measured by a Gillespie still - ethyl alcohol - water system","volume":"41","year":"1949","journal-title":"Ind. Eng. Chem."},{"key":"2024073113204731500_c58","doi-asserted-by":"publisher","first-page":"2504","DOI":"10.1002\/jcc.26405","article-title":"Phasepy: A python based framework for fluid phase equilibria and interfacial properties computation","volume":"41","year":"2020","journal-title":"J.\u00a0Comput. Chem."},{"key":"2024073113204731500_c59","doi-asserted-by":"publisher","first-page":"470","DOI":"10.4271\/2013-01-1635","article-title":"An overview of the effects of ethanol-gasoline blends on si engine performance, fuel efficiency, and emissions","volume":"6","year":"2013","journal-title":"SAE Int. J. Engines"},{"key":"2024073113204731500_c60","doi-asserted-by":"publisher","first-page":"141","DOI":"10.1016\/s0378-3812(99)00287-3","article-title":"Prediction of azeotropic behavior using equations of state","volume":"166","year":"1999","journal-title":"Fluid Phase Equilib."},{"key":"2024073113204731500_c61","volume-title":"Liquids and Liquid Mixtures: Butterworths Monographs in Chemistry","year":"2013"},{"key":"2024073113204731500_c62","doi-asserted-by":"publisher","first-page":"118604","DOI":"10.1016\/j.molliq.2022.118604","article-title":"Interfacial properties of fluorinated (F)-gases in azeotropic condition","volume":"350","year":"2022","journal-title":"J.\u00a0Mol. Liq."},{"key":"2024073113204731500_c63","doi-asserted-by":"publisher","first-page":"124702","DOI":"10.1063\/5.0100728","article-title":"Interfacial properties of binary azeotropic mixtures of simple fluids: Molecular dynamics simulation and density gradient theory","volume":"157","year":"2022","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024073113204731500_c64","doi-asserted-by":"publisher","first-page":"99","DOI":"10.1016\/j.fluid.2005.01.007","article-title":"Isobaric vapor\u2013liquid equilibria for mixtures of acetone, ethanol, and 2,2,4-trimethylpentane at 101.3 kPa","volume":"231","year":"2005","journal-title":"Fluid Phase Equilib."},{"key":"2024073113204731500_c65","doi-asserted-by":"publisher","first-page":"720","DOI":"10.1021\/je00016a018","article-title":"Vapor-liquid equilibria of ethanol with 2,2,4-trimethylpentane or octane at 101.3 kPa","volume":"39","year":"1994","journal-title":"J.\u00a0Chem. Eng. Data"},{"key":"2024073113204731500_c66","volume-title":"Vapour-Liquid Equilibrium Data Collection,","year":"1977"},{"key":"2024073113204731500_c67","doi-asserted-by":"publisher","first-page":"6665","DOI":"10.1073\/pnas.0408037102","article-title":"Potential energy functions for atomic-level simulations of water and organic and biomolecular systems","volume":"102","year":"2005","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"key":"2024073113204731500_c68","doi-asserted-by":"publisher","first-page":"W331","DOI":"10.1093\/nar\/gkx312","article-title":"LigParGen web server: An automatic OPLS-AA parameter generator for organic ligands","volume":"45","year":"2017","journal-title":"Nucleic Acids Res."},{"key":"2024073113204731500_c69","doi-asserted-by":"publisher","first-page":"1675","DOI":"10.1021\/ie50511a053","article-title":"Vapor pressure-composition measurements on aqueous hydrazine solutions","volume":"44","year":"1952","journal-title":"Ind. Eng. Chem."},{"key":"2024073113204731500_c70","doi-asserted-by":"publisher","first-page":"652","DOI":"10.1139\/v60-094","article-title":"The energy of hydrogen bonding in the system: Acetone\u2013chloroform","volume":"38","year":"1960","journal-title":"Can. J. Chem."},{"key":"2024073113204731500_c71","doi-asserted-by":"publisher","first-page":"279","DOI":"10.1524\/zpch.1976.103.5_6.279","article-title":"On the nature of association in the system chloroform\u2014acetone. A nuclear magnetic relaxation study","volume":"103","year":"1976","journal-title":"Z. Phys. Chem."},{"key":"2024073113204731500_c72","doi-asserted-by":"publisher","first-page":"229","DOI":"10.1016\/0378-3812(80)80018-5","article-title":"Thermodynamics of acetone\u2014chloroform mixtures","volume":"4","year":"1980","journal-title":"Fluid Phase Equilib."},{"key":"2024073113204731500_c73","doi-asserted-by":"publisher","first-page":"3559","DOI":"10.1039\/ft9969203559","article-title":"Molecular structure and physicochemical properties of acetone\u2013chloroform mixtures","volume":"92","year":"1996","journal-title":"J.\u00a0Chem. Soc., Faraday Trans."},{"key":"2024073113204731500_c74","unstructured":"J.-P.\n            Ricard\n          , \u201cProcess for the production of anhydrous hydrazine and device for its implementation,\u201d U.S.Patent 6,849,161 (2005)."},{"key":"2024073113204731500_c75","doi-asserted-by":"publisher","first-page":"1519","DOI":"10.3390\/app8091519","article-title":"Effect of ionic liquids on the isobaric vapor\u2013liquid equilibrium behavior of acetone\u2013chloroform","volume":"8","year":"2018","journal-title":"Appl. Sci."},{"key":"2024073113204731500_c76","doi-asserted-by":"publisher","first-page":"5444","DOI":"10.1038\/s41467-020-19160-7","article-title":"The misuse of colour in science communication","volume":"11","year":"2020","journal-title":"Nat. Commun."},{"key":"2024073113204731500_c77","doi-asserted-by":"publisher","first-page":"304","DOI":"10.1098\/rspa.1935.0020","article-title":"The statistical mechanics of regular solutions","volume":"148","year":"1935","journal-title":"Proc. R. Soc. London, Ser. A"},{"key":"2024073113204731500_c78","volume-title":"Thermodynamics in Earth and Planetary Sciences","year":"2008"},{"key":"2024073113204731500_c79","doi-asserted-by":"publisher","first-page":"151","DOI":"10.1039\/tf9373300151","article-title":"The theoretical basis of Raoult\u2019s law","volume":"33","year":"1937","journal-title":"Trans. Faraday Soc."},{"key":"2024073113204731500_c80","doi-asserted-by":"publisher","first-page":"849","DOI":"10.1063\/1.1746359","article-title":"On the thermodynamics of non-electrolyte solutions and its technical applications III. Systems with associated components","volume":"15","year":"1947","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024073113204731500_c81","doi-asserted-by":"publisher","first-page":"2909","DOI":"10.1021\/ja01163a030","article-title":"Application of the Gibbs\u2013Duhem equation to ternary and multicomponent systems","volume":"72","year":"1950","journal-title":"J.\u00a0Am. Chem. Soc."},{"key":"2024073113204731500_c82","doi-asserted-by":"publisher","first-page":"113763","DOI":"10.1016\/j.fluid.2023.113763","article-title":"Isothermal vapor\u2013liquid equilibria for binary liquid mixtures of ethylmercaptan and propylmercaptan with some common solvents","volume":"569","year":"2023","journal-title":"Fluid Phase Equilib."},{"key":"2024073113204731500_c83","doi-asserted-by":"publisher","first-page":"409","DOI":"10.1007\/s11631-023-00603-z","article-title":"A review of GEMC method and its improved algorithms","volume":"42","year":"2023","journal-title":"Acta Geochimica"}],"container-title":["The Journal of Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0217232\/20087178\/034111_1_5.0217232.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0217232\/20087178\/034111_1_5.0217232.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0217232\/20087178\/034111_1_5.0217232.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,5,27]],"date-time":"2025-05-27T20:20:52Z","timestamp":1748377252000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/161\/3\/034111\/3303346\/Integrating-molecular-dynamics-simulations-and"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,7,15]]},"references-count":83,"journal-issue":{"issue":"3","published-print":{"date-parts":[[2024,7,21]]}},"URL":"https:\/\/doi.org\/10.1063\/5.0217232","relation":{},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"value":"0021-9606","type":"print"},{"value":"1089-7690","type":"electronic"}],"subject":[],"published-other":{"date-parts":[[2024,7,21]]},"published":{"date-parts":[[2024,7,15]]},"article-number":"034111"}}