{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,2]],"date-time":"2026-09-02T12:19:17Z","timestamp":1788351557311,"version":"build-2803163510"},"reference-count":59,"publisher":"American Chemical Society (ACS)","issue":"4","license":[{"start":{"date-parts":[[2018,4,2]],"date-time":"2018-04-02T00:00:00Z","timestamp":1522627200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/pubs.acs.org\/page\/policy\/authorchoice_termsofuse.html"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2018,4,30]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Predicting the nonideal phase behavior of binary and multicomponent systems remains a significant challenge for particle-based simulations. Here, we develop a transferable force field for chloroethenes, common environmental contaminants, that can accurately model the vapor liquid phase equilibria including azeotrope formation. The new all-atom force field reproduces saturated liquid densities, saturated vapor pressures, boiling points, and critical properties within 1, 10, 1, and 1% of the experiment data, respectively. Furthermore, the vapor liquid equilibria of trichloroethylene and 1-propanol binary mixture, which forms a minimum boiling point azeotrope, is predicted with a reasonable accuracy. The microstructure of neat and binary systems is explored using pair correlation functions and spatial distribution functions. As the new force field is consistent with transferable potentials for phase equilibria (TraPPE) force field, it expands the applicability of TraPPE force field to chloroethenes.<\/jats:p>","DOI":"10.1021\/acsomega.8b00044","type":"journal-article","created":{"date-parts":[[2018,4,2]],"date-time":"2018-04-02T08:35:38Z","timestamp":1522658138000},"page":"3646-3654","source":"Crossref","is-referenced-by-count":5,"title":["Transferable Potentials for Chloroethenes: Insights into Nonideal Solution Behavior\nof Environmental Contaminants"],"prefix":"10.1021","volume":"3","author":[{"given":"Himanshu","family":"Goel","sequence":"first","affiliation":[{"name":"Mississippi State University , , , ,","place":["Mississippi State, Mississippi, United States, 39762"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0058-9623","authenticated-orcid":true,"given":"Neeraj","family":"Rai","sequence":"additional","affiliation":[{"name":"Mississippi State University , , , ,","place":["Mississippi State, Mississippi, United States, 39762"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2018,4,2]]},"reference":[{"key":"2026090207441669100_cit1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.5337\/2011.0051","volume-title":"Groundwater: Overview\nof Opportunities and Challenges","author":"Shah","year":"2000"},{"key":"2026090207441669100_cit2","doi-asserted-by":"publisher","first-page":"104","DOI":"10.1017\/s0376892903000109","article-title":"Present state\nand future prospects for groundwater ecosystems","volume":"30","author":"Danielopol","year":"2003","journal-title":"Environ. 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Trichloroethylene Toxicity. http:\/\/www.atsdr.cdc.gov\/phs\/phs.asp?id=171\\&tid=30 (accessed Oct 14, 2014)."},{"key":"2026090207441669100_cit6","doi-asserted-by":"publisher","first-page":"758","DOI":"10.1016\/s1001-0742(08)62337-2","article-title":"Bio-removal of mixture of benzene,\ntoluene, ethylbenzene, and xylenes\/total petroleum hydrocarbons\/trichloroethylene\nfrom contaminated water","volume":"21","author":"Shim","year":"2009","journal-title":"J. Environ. Sci."},{"key":"2026090207441669100_cit7","first-page":"201","article-title":"Natural bioremediation\nof chlorinated solvents","volume-title":"Handbook of Bioremediation","author":"Vogel","year":"1994"},{"key":"2026090207441669100_cit8","doi-asserted-by":"publisher","first-page":"722","DOI":"10.1021\/es00162a001","article-title":"ES critical reviews: transformations\nof halogenated aliphatic compounds","volume":"21","author":"Vogel","year":"1987","journal-title":"Environ.\nSci. 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Chem.\nB"},{"key":"2026090207441669100_cit39","first-page":"156","volume-title":"Computer Simulation\nof Liquids","author":"Allen","year":"1987"},{"key":"2026090207441669100_cit40","first-page":"291","volume-title":"Understanding Molecular Simulation:\nfrom Algorithms to Applications","author":"Frenkel","year":"2001"},{"key":"2026090207441669100_cit41","first-page":"261","volume-title":"Molecular Theory of Capillarity","author":"Rowlinson","year":"1989"},{"key":"2026090207441669100_cit42","doi-asserted-by":"crossref","first-page":"59","DOI":"10.1016\/B978-0-408-24193-9.50007-2","volume-title":"Liquids and Liquid\nMixtures","author":"Rowlinson","year":"1982"},{"key":"2026090207441669100_cit43","doi-asserted-by":"publisher","first-page":"53","DOI":"10.1039\/c1fd00090j","article-title":"Critical Behaviour\nand Vapour-Liquid Coexistence of\n1-Alkyl-3-Methylimidazolium Bis (Trifluoromethylsulfonyl) Amide Ionic\nLiquids via Monte Carlo Simulations","volume":"154","author":"Rai","year":"2012","journal-title":"Faraday\nDiscuss."},{"key":"2026090207441669100_cit44","doi-asserted-by":"publisher","first-page":"1439","DOI":"10.1021\/jz200526z","article-title":"Vapor\u2013Liquid\nCoexistence and Critical Behavior\nof Ionic Liquids via Molecular Simulations","volume":"2","author":"Rai","year":"2011","journal-title":"J. Phys. Chem. Lett."},{"key":"2026090207441669100_cit45","doi-asserted-by":"publisher","first-page":"3295","DOI":"10.1021\/acs.jctc.6b00305","article-title":"Vapor Liquid Equilibria\nof Hydrofluorocarbons Using Dispersion-Corrected and Nonlocal Density\nFunctionals","volume":"12","author":"Goel","year":"2016","journal-title":"J. Chem. Theory Comput."},{"key":"2026090207441669100_cit46","doi-asserted-by":"publisher","first-page":"397","DOI":"10.1002\/jcc.25123","article-title":"Performance\nof density\nfunctionals for modeling vapor liquid equilibria of CO2 and SO2","volume":"39","author":"Goel","year":"2018","journal-title":"J. Comput. Chem."},{"key":"2026090207441669100_cit47","doi-asserted-by":"publisher","first-page":"3093","DOI":"10.1021\/jp003882x","article-title":"Monte Carlo calculations for alcohols\nand their mixtures with alkanes. Transferable potentials for phase\nequilibria. 5. United-atom description of primary, secondary, and\ntertiary alcohols","volume":"105","author":"Chen","year":"2001","journal-title":"J. Phys. Chem. B"},{"key":"2026090207441669100_cit48","doi-asserted-by":"publisher","first-page":"17596","DOI":"10.1021\/jp049459w","article-title":"Transferable potentials for phase\nequilibria. 6. United-atom description for ethers, glycols, ketones,\nand aldehydes","volume":"108","author":"Stubbs","year":"2004","journal-title":"J. Phys. Chem. B"},{"key":"2026090207441669100_cit49","doi-asserted-by":"publisher","first-page":"1702","DOI":"10.1021\/jp0007336","article-title":"Molecular dynamics simulations of\ndimethyl sulfoxide and dimethyl sulfoxide- water mixture","volume":"105","author":"Vishnyakov","year":"2001","journal-title":"J. Phys. Chem. A"},{"key":"2026090207441669100_cit50","first-page":"63","article-title":"Prediction the solvation free energy of 1,3,5-triamino-2,4,6-trinitrobenzene\n(TATB) in ogranic solvents","volume-title":"Energetic Materials","author":"Lewin","year":"2010"},{"key":"2026090207441669100_cit51","doi-asserted-by":"publisher","first-page":"41","DOI":"10.1080\/00268977200100031","article-title":"NpT-ensemble\nMonte Carlo calculations for binary liquid mixtures","volume":"23","author":"McDonald","year":"1972","journal-title":"Mol. Phys."},{"key":"2026090207441669100_cit52","unstructured":"CAMEO. Chemicals.\n          . http:\/\/cameochemicals.noaa.gov\/ (accessed Oct 01, 2014)."},{"key":"2026090207441669100_cit53","doi-asserted-by":"publisher","first-page":"593","DOI":"10.1063\/1.555753","article-title":"Thermodynamic properties\nof ethylene from the freezing line to 450 K at pressures to 260 MPa","volume":"15","author":"Jahangiri","year":"1986","journal-title":"J. Phys. Chem. Ref. 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(accessed: May 10, 2014)."},{"key":"2026090207441669100_cit56","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1002\/14356007.o06_o01.pub2","article-title":"Chloroethanes\nand chloroethylenes","volume-title":"Ullmann\u2019s Encyclopedia\nof Industrial Chemistry","author":"Dreher","year":"2014"},{"key":"2026090207441669100_cit57","doi-asserted-by":"publisher","first-page":"332","DOI":"10.1021\/je00017a073","article-title":"Isobaric vapor-liquid\nequilibria of trichloroethylene with 1-propanol and 2-propanol at\n20 and 100 kPa","volume":"40","author":"Aucejo","year":"1995","journal-title":"J. Chem. Eng. Data"},{"key":"2026090207441669100_cit58","doi-asserted-by":"publisher","first-page":"374","DOI":"10.1021\/je700408x","article-title":"Isobaric Vapor\u2013Liquid Equilibrium for Dimethylsulfoxide\nwith Chloroethanes and Chloroethenes","volume":"53","author":"Radhamma","year":"2008","journal-title":"J. Chem.\nEng. 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