{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,26]],"date-time":"2026-04-26T15:26:45Z","timestamp":1777217205424,"version":"3.51.4"},"reference-count":54,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2019,5,1]],"date-time":"2019-05-01T00:00:00Z","timestamp":1556668800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2019,5,1]],"date-time":"2019-05-01T00:00:00Z","timestamp":1556668800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"}],"funder":[{"DOI":"10.13039\/501100012226","name":"Fundamental Research Funds for the Central Universities","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100012226","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21808025"],"award-info":[{"award-number":["21808025"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Computers &amp; Chemical Engineering"],"published-print":{"date-parts":[[2019,5]]},"DOI":"10.1016\/j.compchemeng.2019.01.006","type":"journal-article","created":{"date-parts":[[2019,1,8]],"date-time":"2019-01-08T19:15:57Z","timestamp":1546974957000},"page":"285-301","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":90,"special_numbering":"C","title":["OptCAMD: An optimization-based framework and tool for molecular and mixture product design"],"prefix":"10.1016","volume":"124","author":[{"given":"Qilei","family":"Liu","sequence":"first","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7519-2858","authenticated-orcid":false,"given":"Lei","family":"Zhang","sequence":"additional","affiliation":[]},{"given":"Linlin","family":"Liu","sequence":"additional","affiliation":[]},{"given":"Jian","family":"Du","sequence":"additional","affiliation":[]},{"given":"Anjan Kumar","family":"Tula","sequence":"additional","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1300-2075","authenticated-orcid":false,"given":"Mario","family":"Eden","sequence":"additional","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6719-9283","authenticated-orcid":false,"given":"Rafiqul","family":"Gani","sequence":"additional","affiliation":[]}],"member":"78","reference":[{"issue":"1","key":"10.1016\/j.compchemeng.2019.01.006_bib0001","doi-asserted-by":"crossref","first-page":"104","DOI":"10.1002\/aic.15871","article-title":"COSMO\u2010based computer\u2010aided molecular\/mixture design: a focus on reaction solvents","volume":"64","author":"Austin","year":"2017","journal-title":"AIChE J."},{"issue":"5","key":"10.1016\/j.compchemeng.2019.01.006_bib0002","doi-asserted-by":"crossref","first-page":"1514","DOI":"10.1002\/aic.15142","article-title":"Mixture design using derivative\u2010free optimization in the space of individual component properties","volume":"62","author":"Austin","year":"2016","journal-title":"AIChE J."},{"issue":"10","key":"10.1016\/j.compchemeng.2019.01.006_bib0003","doi-asserted-by":"crossref","first-page":"3249","DOI":"10.1002\/aic.14838","article-title":"A hierarchical method to integrated solvent and process design of physical CO2 absorption using the SAFT\u2010\u03b3 Mie approach","volume":"61","author":"Burger","year":"2015","journal-title":"AIChE J."},{"key":"10.1016\/j.compchemeng.2019.01.006_bib0004","unstructured":"Bussieck, M.R., & Drud, A. (2001). SBB: a new solver for mixed integer nonlinear programming. Talk, OR."},{"issue":"5","key":"10.1016\/j.compchemeng.2019.01.006_bib0005","doi-asserted-by":"crossref","first-page":"1884","DOI":"10.1021\/ie980682n","article-title":"Optimization in polymer design using connectivity indices","volume":"38","author":"Camarda","year":"1999","journal-title":"Ind. Eng. Chem. Res."},{"key":"10.1016\/j.compchemeng.2019.01.006_bib0006","first-page":"2093","article-title":"Computer-aided framework for design of pure, mixed and blended products","volume":"Vol. 37","author":"Cignitti","year":"2015"},{"issue":"10","key":"10.1016\/j.compchemeng.2019.01.006_bib0007","doi-asserted-by":"crossref","first-page":"1697","DOI":"10.1002\/aic.690401011","article-title":"New group contribution method for estimating properties of pure compounds","volume":"40","author":"Constantinou","year":"1994","journal-title":"AIChE J."},{"issue":"15","key":"10.1016\/j.compchemeng.2019.01.006_bib0008","doi-asserted-by":"crossref","first-page":"3727","DOI":"10.1016\/0009-2509(96)00224-2","article-title":"Designing environmentally safe refrigerants using mathematical programming","volume":"51","author":"Duvedi","year":"1996","journal-title":"Chem. Eng. Sci."},{"key":"10.1016\/j.compchemeng.2019.01.006_bib0009","unstructured":"Elbashir, N.O. (2018). Private communications."},{"key":"10.1016\/j.compchemeng.2019.01.006_bib0010","doi-asserted-by":"crossref","first-page":"1086","DOI":"10.1002\/aic.690210607","article-title":"Group-contribution estimation of activity coefficients in nonideal liquid mixtures","volume":"21","author":"Fredenslund","year":"1975","journal-title":"AIChE J."},{"key":"10.1016\/j.compchemeng.2019.01.006_bib0011","doi-asserted-by":"crossref","first-page":"15","DOI":"10.1016\/j.compchemeng.2016.03.009","article-title":"A grand model for chemical product design","volume":"91","author":"Fung","year":"2016","journal-title":"Comput. Chem. Eng."},{"key":"10.1016\/j.compchemeng.2019.01.006_bib0012","doi-asserted-by":"crossref","first-page":"331","DOI":"10.1016\/0378-3812(83)80104-6","article-title":"Molecular design of solvents for liquid extraction based on UNIFAC","volume":"13","author":"Gani","year":"1983","journal-title":"Fluid Phase Equilib."},{"key":"10.1016\/j.compchemeng.2019.01.006_bib0013","series-title":"Development of Pure Component Property Models for Chemical Product-Process Design and Analysis","author":"Gani","year":"2013"},{"key":"10.1016\/j.compchemeng.2019.01.006_bib0014","doi-asserted-by":"crossref","first-page":"70","DOI":"10.1016\/j.compchemeng.2015.04.013","article-title":"Product design\u2013molecules, devices, functional products, and formulated products","volume":"81","author":"Gani","year":"2015","journal-title":"Comput. Chem. Eng."},{"issue":"10","key":"10.1016\/j.compchemeng.2019.01.006_bib0015","doi-asserted-by":"crossref","first-page":"1135","DOI":"10.1016\/S0098-1354(96)00324-9","article-title":"An integrated computer aided system for integrated design of chemical processes","volume":"21","author":"Gani","year":"1997","journal-title":"Comput. Chem. Eng."},{"issue":"7","key":"10.1016\/j.compchemeng.2019.01.006_bib0016","doi-asserted-by":"crossref","first-page":"1661","DOI":"10.1016\/j.compchemeng.2005.02.021","article-title":"Method for selection of solvents for promotion of organic reactions","volume":"29","author":"Gani","year":"2005","journal-title":"Comput. Chem. Eng."},{"issue":"9","key":"10.1016\/j.compchemeng.2019.01.006_bib0017","doi-asserted-by":"crossref","first-page":"1318","DOI":"10.1002\/aic.690370905","article-title":"A group contribution approach to computer\u2010aided molecular design","volume":"37","author":"Gani","year":"1991","journal-title":"AIChE J."},{"key":"10.1016\/j.compchemeng.2019.01.006_bib0018","first-page":"0885","article-title":"GAMS\/DICOPT: a discrete continuous optimization package","author":"Grossmann","year":"2002","journal-title":"GAMS Corporation Inc"},{"issue":"2-7","key":"10.1016\/j.compchemeng.2019.01.006_bib0019","doi-asserted-by":"crossref","first-page":"677","DOI":"10.1016\/S0098-1354(00)00410-5","article-title":"A multi-step and multi-level approach for computer aided molecular design","volume":"24","author":"Harper","year":"2000","journal-title":"Comput. Chem. Eng."},{"key":"10.1016\/j.compchemeng.2019.01.006_bib0020","first-page":"88","article-title":"The future of chemical engineering design: impact of faculty makeup and industrial needs","volume":"Vol. 34","author":"Hill","year":"2014"},{"key":"10.1016\/j.compchemeng.2019.01.006_bib0021","doi-asserted-by":"crossref","first-page":"25","DOI":"10.1016\/j.fluid.2012.02.010","article-title":"Group-contribution+ (GC+) based estimation of properties of pure components: Improved property estimation and uncertainty analysis","volume":"321","author":"Hukkerikar","year":"2012","journal-title":"Fluid Phase Equilib."},{"key":"10.1016\/j.compchemeng.2019.01.006_bib0022","series-title":"Designing molecules possessing desired physical property values","author":"Joback","year":"1989"},{"key":"10.1016\/j.compchemeng.2019.01.006_bib0023","doi-asserted-by":"crossref","DOI":"10.1016\/j.compchemeng.2018.01.016","article-title":"The design of optimal mixtures from atom groups using Generalized Disjunctive Programming","author":"Jonuzaj","year":"2018","journal-title":"Comput. Chem. Eng"},{"key":"10.1016\/j.compchemeng.2019.01.006_bib0024","first-page":"979","article-title":"The chemical product simulator\u2013ProCAPD","volume":"Vol. 40","author":"Kalakul","year":"2017"},{"key":"10.1016\/j.compchemeng.2019.01.006_bib0025","first-page":"1415","article-title":"VPPD lab-the chemical product simulator","volume":"Vol. 37","author":"Kalakul","year":"2015"},{"issue":"13","key":"10.1016\/j.compchemeng.2019.01.006_bib0026","doi-asserted-by":"crossref","first-page":"4785","DOI":"10.1021\/ie049328h","article-title":"A new decomposition-based computer-aided molecular\/mixture design methodology for the design of optimal solvents and solvent mixtures","volume":"44","author":"Karunanithi","year":"2005","journal-title":"Ind. Eng. Chem. Res."},{"issue":"4","key":"10.1016\/j.compchemeng.2019.01.006_bib0027","doi-asserted-by":"crossref","first-page":"1247","DOI":"10.1016\/j.ces.2005.08.031","article-title":"A computer-aided molecular design framework for crystallization solvent design","volume":"61","author":"Karunanithi","year":"2006","journal-title":"Chem. Eng. Sci."},{"issue":"12","key":"10.1016\/j.compchemeng.2019.01.006_bib0028","doi-asserted-by":"crossref","first-page":"3276","DOI":"10.1016\/j.ces.2007.02.017","article-title":"An experimental verification of morphology of ibuprofen crystals from CAMD designed solvent","volume":"62","author":"Karunanithi","year":"2007","journal-title":"Chem. Eng. Sci."},{"issue":"D1","key":"10.1016\/j.compchemeng.2019.01.006_bib0029","doi-asserted-by":"crossref","first-page":"D1202","DOI":"10.1093\/nar\/gkv951","article-title":"PubChem substance and compound databases","volume":"44","author":"Kim","year":"2015","journal-title":"Nucleic Acids Res."},{"key":"10.1016\/j.compchemeng.2019.01.006_bib0030","doi-asserted-by":"crossref","first-page":"S229","DOI":"10.1016\/S0098-1354(09)80027-6","article-title":"Computer aided mixture design with specified property constraints","volume":"16","author":"Klein","year":"1992","journal-title":"Comput. Chem. Eng."},{"key":"10.1016\/j.compchemeng.2019.01.006_bib0031","doi-asserted-by":"crossref","first-page":"510","DOI":"10.1002\/aic.690210313","article-title":"A generalized thermodynamic correlation based on three-parameter corresponding states","volume":"21","author":"Lee","year":"1975","journal-title":"AIChE J."},{"key":"10.1016\/j.compchemeng.2019.01.006_bib0032","doi-asserted-by":"crossref","first-page":"40","DOI":"10.1016\/j.compchemeng.2014.03.004","article-title":"A knowledge-based ingredient formulation system for chemical product development in the personal care industry","volume":"65","author":"Lee","year":"2014","journal-title":"Comput. Chem. Eng."},{"key":"10.1016\/j.compchemeng.2019.01.006_bib0033","doi-asserted-by":"crossref","first-page":"6937","DOI":"10.1021\/acs.iecr.7b04621","article-title":"Modified structural constraints for candidate molecule generation in computer-aided molecular design","volume":"57","author":"Liu","year":"2018","journal-title":"Ind. Eng. Chem. Res."},{"key":"10.1016\/j.compchemeng.2019.01.006_bib0034","doi-asserted-by":"crossref","first-page":"183","DOI":"10.1016\/S0378-3812(01)00431-9","article-title":"Group-contribution based estimation of pure component properties","volume":"183","author":"Marrero","year":"2001","journal-title":"Fluid Phase Equilib."},{"key":"10.1016\/j.compchemeng.2019.01.006_bib0035","doi-asserted-by":"crossref","first-page":"288","DOI":"10.1016\/j.fluid.2013.10.030","article-title":"A comprehensive framework for surfactant selection and design for emulsion based chemical product design","volume":"362","author":"Mattei","year":"2014","journal-title":"Fluid Phase Equilib."},{"issue":"2-3","key":"10.1016\/j.compchemeng.2019.01.006_bib0036","doi-asserted-by":"crossref","first-page":"503","DOI":"10.1007\/s10898-014-0166-2","article-title":"ANTIGONE: algorithms for continuous\/integer global optimization of nonlinear equations","volume":"59","author":"Misener","year":"2014","journal-title":"J. Global Optim."},{"key":"10.1016\/j.compchemeng.2019.01.006_bib0037","doi-asserted-by":"crossref","first-page":"47","DOI":"10.1016\/0378-3812(93)87127-M","article-title":"Computer aided molecular design: a novel method for optimal solvent selection","volume":"82","author":"Odele","year":"1993","journal-title":"Fluid Phase Equilib."},{"issue":"6","key":"10.1016\/j.compchemeng.2019.01.006_bib0038","doi-asserted-by":"crossref","first-page":"747","DOI":"10.1016\/S0098-1354(97)00257-3","article-title":"Optimization in product design with properties correlated with topological indices","volume":"22","author":"Raman","year":"1998","journal-title":"Comput. Chem. Eng."},{"key":"10.1016\/j.compchemeng.2019.01.006_bib0039","series-title":"The Properties of Gases and Liquids","author":"Reid","year":"1987"},{"issue":"3","key":"10.1016\/j.compchemeng.2019.01.006_bib0040","doi-asserted-by":"crossref","first-page":"722","DOI":"10.1021\/ar500432k","article-title":"The chemical space project","volume":"48","author":"Reymond","year":"2015","journal-title":"Acc. Chem. Res."},{"issue":"11","key":"10.1016\/j.compchemeng.2019.01.006_bib0041","doi-asserted-by":"crossref","first-page":"2864","DOI":"10.1021\/ci300415d","article-title":"Enumeration of 166 billion organic small molecules in the chemical universe database GDB-17","volume":"52","author":"Ruddigkeit","year":"2012","journal-title":"J. Chem. Inf. Model."},{"key":"10.1016\/j.compchemeng.2019.01.006_bib0042","unstructured":"Sahinidis, N.V. (2017). BARON 17.8.9: Global optimization of mixed-integer nonlinear programs, User's manual."},{"issue":"10","key":"10.1016\/j.compchemeng.2019.01.006_bib0043","doi-asserted-by":"crossref","first-page":"3686","DOI":"10.1002\/aic.14112","article-title":"Optimization\u2010based framework for computer\u2010aided molecular design","volume":"59","author":"Samudra","year":"2013","journal-title":"AIChE J."},{"key":"10.1016\/j.compchemeng.2019.01.006_bib0044","series-title":"Product and Process Design Principles: Synthesis, Analysis and Design","author":"Seider","year":"2017"},{"issue":"11","key":"10.1016\/j.compchemeng.2019.01.006_bib0045","doi-asserted-by":"crossref","first-page":"952","DOI":"10.1038\/nchem.1755","article-title":"Computer-aided molecular design of solvents for accelerated reaction kinetics","volume":"5","author":"Struebing","year":"2013","journal-title":"Nat. Chem."},{"issue":"2","key":"10.1016\/j.compchemeng.2019.01.006_bib0046","doi-asserted-by":"crossref","first-page":"225","DOI":"10.1007\/s10107-005-0581-8","article-title":"A polyhedral branch-and-cut approach to global optimization","volume":"103","author":"Tawarmalani","year":"2005","journal-title":"Math. Program."},{"issue":"3","key":"10.1016\/j.compchemeng.2019.01.006_bib0047","doi-asserted-by":"crossref","first-page":"277","DOI":"10.1177\/009524439402600306","article-title":"Computer-aided design of high performance polymers","volume":"26","author":"Vaidyanathan","year":"1994","journal-title":"J. Elastomers Plast."},{"key":"10.1016\/j.compchemeng.2019.01.006_bib0048","doi-asserted-by":"crossref","first-page":"557","DOI":"10.1146\/annurev-chembioeng-080615-034439","article-title":"New vistas in chemical product and process design","volume":"7","author":"Zhang","year":"2016","journal-title":"Annu. Rev. Chem. Biomol. Eng."},{"key":"10.1016\/j.compchemeng.2019.01.006_bib0049","doi-asserted-by":"crossref","first-page":"79","DOI":"10.1016\/j.compchemeng.2015.04.022","article-title":"Generic mathematical programming formulation and solution for computer-aided molecular design","volume":"78","author":"Zhang","year":"2015","journal-title":"Comput. Chem. Eng."},{"key":"10.1016\/j.compchemeng.2019.01.006_bib0050","doi-asserted-by":"crossref","first-page":"61","DOI":"10.1016\/j.compchemeng.2017.05.014","article-title":"An integrated framework for designing formulated products","volume":"107","author":"Zhang","year":"2017","journal-title":"Comput. Chem. Eng."},{"issue":"3","key":"10.1016\/j.compchemeng.2019.01.006_bib0051","doi-asserted-by":"crossref","first-page":"319","DOI":"10.1515\/revce-2016-0067","article-title":"Advances in chemical product design","volume":"34","author":"Zhang","year":"2017","journal-title":"Rev. Chem. Eng."},{"issue":"20","key":"10.1016\/j.compchemeng.2019.01.006_bib0052","doi-asserted-by":"crossref","first-page":"7008","DOI":"10.1021\/acs.iecr.8b00775","article-title":"A computer-aided methodology for mixture-blended design. Applications to tailor-made design of surrogate fuels","volume":"57","author":"Zhang","year":"2018","journal-title":"Ind. Eng. Chem. Res."},{"key":"10.1016\/j.compchemeng.2019.01.006_bib0053","doi-asserted-by":"crossref","first-page":"295","DOI":"10.1016\/j.compchemeng.2018.04.018","article-title":"A machine learning based computer-aided molecular design\/screen methodology for fragrance molecules","volume":"115","author":"Zhang","year":"2018","journal-title":"Comput. Chem. Eng."},{"key":"10.1016\/j.compchemeng.2019.01.006_bib0054","doi-asserted-by":"crossref","first-page":"613","DOI":"10.1016\/j.ces.2015.07.010","article-title":"Robust design of optimal solvents for chemical reactions \u2013 A combined experimental and computational strategy","volume":"137","author":"Zhou","year":"2015","journal-title":"Chem. Eng. Sci."}],"container-title":["Computers &amp; Chemical Engineering"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0098135418310925?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0098135418310925?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2025,9,25]],"date-time":"2025-09-25T17:46:57Z","timestamp":1758822417000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S0098135418310925"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2019,5]]},"references-count":54,"alternative-id":["S0098135418310925"],"URL":"https:\/\/doi.org\/10.1016\/j.compchemeng.2019.01.006","relation":{},"ISSN":["0098-1354"],"issn-type":[{"value":"0098-1354","type":"print"}],"subject":[],"published":{"date-parts":[[2019,5]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"OptCAMD: An optimization-based framework and tool for molecular and mixture product design","name":"articletitle","label":"Article Title"},{"value":"Computers & Chemical Engineering","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.compchemeng.2019.01.006","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2019 Elsevier Ltd. All rights reserved.","name":"copyright","label":"Copyright"}]}}