{"data":{"id":"10.6084/m9.figshare.7185773","type":"dois","attributes":{"doi":"10.6084/m9.figshare.7185773","prefix":"10.6084","suffix":"m9.figshare.7185773","identifiers":[],"alternateIdentifiers":[],"creators":[{"name":"Jéssica C. Da S. L. Maciel","affiliation":[],"nameIdentifiers":[]},{"name":"Charlles R. A. Abreu","affiliation":[],"nameIdentifiers":[]},{"name":"Tavares, Frederico W.","nameType":"Personal","givenName":"Frederico W.","familyName":"Tavares","affiliation":[],"nameIdentifiers":[]}],"titles":[{"title":"CHEMICAL POTENTIALS OF HARD-CORE MOLECULES BY A STEPWISE INSERTION METHOD"}],"publisher":"SciELO journals","container":{},"publicationYear":2018,"subjects":[{"subject":"90499 Chemical Engineering not elsewhere classified","subjectScheme":"FOR"},{"subject":"FOS: Chemical engineering","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Chemical engineering","subjectScheme":"Fields of Science and Technology (FOS)"}],"contributors":[],"dates":[{"date":"2018-10-10","dateType":"Created"},{"date":"2018-10-10","dateType":"Updated"},{"date":"2018","dateType":"Issued"}],"language":null,"types":{"ris":"DATA","bibtex":"misc","citeproc":"dataset","schemaOrg":"Dataset","resourceType":"Dataset","resourceTypeGeneral":"Dataset"},"relatedIdentifiers":[{"relationType":"IsSupplementTo","relatedIdentifier":"10.1590/0104-6632.20180352s20160276","relatedIdentifierType":"DOI"}],"relatedItems":[],"sizes":["1919698 Bytes"],"formats":[],"version":null,"rightsList":[{"rights":"Creative Commons Attribution 4.0 International","rightsUri":"https://creativecommons.org/licenses/by/4.0/legalcode","schemeUri":"https://spdx.org/licenses/","rightsIdentifier":"cc-by-4.0","rightsIdentifierScheme":"SPDX"}],"descriptions":[{"description":"ABSTRACT A molecular simulation algorithm was implemented to calculate chemical potentials of hard-core molecular systems at high densities. The method is based on the Widom particle insertion method and the step-function character of free energy variations. The algorithm was evaluated for hard-sphere mixtures at infinite dilution approximation by varying the solute/solvent diameter ratio, for systems with reduced densities from 0.1 to 0.8. The proposed methodology was verified by comparing simulations of trimers diluted in spheres and of single-component dimer systems with results from the literature. Then, the method was applied to mixtures of hard-spheres and dimers at several conditions regarding composition, reduced density, and bond-length/diameter ratio. The results were used to validate equations of state from the literature. The proposed approach was able to obtain accurate chemical potentials for different hard-core molecular mixtures. Lower uncertainties were obtained when comparing with traditional methods, especially at high densities.","descriptionType":"Abstract"}],"geoLocations":[],"fundingReferences":[],"xml":"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","url":"https://scielo.figshare.com/articles/CHEMICAL_POTENTIALS_OF_HARD-CORE_MOLECULES_BY_A_STEPWISE_INSERTION_METHOD/7185773","contentUrl":null,"metadataVersion":2,"schemaVersion":"http://datacite.org/schema/kernel-4","source":"mds","isActive":true,"state":"findable","reason":null,"viewCount":0,"viewsOverTime":[],"downloadCount":0,"downloadsOverTime":[],"referenceCount":1,"citationCount":0,"citationsOverTime":[],"partCount":0,"partOfCount":0,"versionCount":0,"versionOfCount":0,"created":"2018-10-10T02:46:50.000Z","registered":"2018-10-10T02:47:01.000Z","published":"2018","updated":"2020-08-28T07:58:15.000Z"},"relationships":{"client":{"data":{"id":"figshare.ars","type":"clients"}},"provider":{"data":{"id":"otjm","type":"providers"}},"media":{"data":{"id":"10.6084/m9.figshare.7185773","type":"media"}},"references":{"data":[{"id":"10.1590/0104-6632.20180352s20160276","type":"dois"}]},"citations":{"data":[]},"parts":{"data":[]},"partOf":{"data":[]},"versions":{"data":[]},"versionOf":{"data":[]}}}}