Show simple item record

Pravila mešanja za modele dopunske slobodne energije

dc.creatorĐorđević, Bojan D.
dc.creatorKijevčanin, Mirjana
dc.creatorOrlović, Jadranka P.
dc.creatorŠerbanović, Slobodan P.
dc.date.accessioned2021-03-10T09:57:37Z
dc.date.available2021-03-10T09:57:37Z
dc.date.issued2001
dc.identifier.issn0352-5139
dc.identifier.urihttp://TechnoRep.tmf.bg.ac.rs/handle/123456789/388
dc.description.abstractlt Summary gt The thermodynamic representation of highly non-ideal mixtures containing non-polar and polar compounds that are similar or very dissimilar in size and shape, over large ranges of temperature and pressure, has traditionally been a difficult task. The CEOS/GE or CEOS/AE models coupled with various EOS and GE activity models enable reasonably good correlations and predictions of VLE for these types of systems. Usually the parameters of these models are slightly temperature dependent, but satisfactory predictions can be obtained when they are assumed to be temperature independent. In these cases, the already published GE model parameters can be taken, for example, from DECHEMA Data Series. If VLE data are available for a very broad temperature interval, fitting the data at all temperatures should provide a single set of parameters for use over the entire temperature range. But, if no experimental data are available, the CEOS/GE models are still capable of providing high quality predictions based on group contribution methods (for example the PSRK). In addition, it has been shown by many authors that VLE can be adequately described with a limited number of interaction parameters. CEOS/GE models with temperature independent parameters are useful for correlations and predictions of LLE of non-associating and self-associating mixtures. But, for cross-associating mixtures that exhibit a closed solubility loop, temperature-dependent parameters are needed to reproduce accurately the complex LLE behaviour of such systems. Excess properties of liquid mixtures, such as excess enthalpy and excess heat capacity, can be correlated very successfully using the temperature dependent CEOS/GE models. The functional form of the temperature dependence of the parameters and a number of adjustable coefficients in the multi-parameter CEOS/GE models are very important for the simultaneous fitting of two or more thermodynamic properties (VLE+HE, VLE+cpE, HE + cpE, VLE+HE+cpE, etc.). The successful use of the CEOS/GE models presented above for a number of complex systems highly recommends them for further development and application. Orbey and Sandler16 suggest the following systematic investigation of the CEOS/GE models: (i) thermodynamic modeling of mixture behavior at high dilution, (ii) simultaneous correlation and prediction of VLE and other mixture properties such as enthalpy, entropy, heat capacity, etc, (iii) polymer-solvent and polymer-supercritical fluid VLE and LLE, (iv) simultaneous representation of chemical reaction and phase equilibrium and the evaluation of phase envelopes of reactive mixtures, (v) correlation of phase equilibrium for mixtures that form microstructures micellar solutions, (vi) LLE and VLLE for non-electrolyte mixtures.en
dc.description.abstractTermodinamičko prikazivanje jako neidealnih smeša sa nepolarnim i polarnim komponentama koje su slične ili različite po veličini i obliku u širokom opsegu temperature i pritiska je tradicionalno težak zadatak. CEOS/GE ili CEOS/AE modeli sa različitim jednačinama stanja (EOS) i modelima za koeficijente aktivnosti (GE modeli) omogućavaju zadovoljavajuće korelisanje i predskazivanje ravnoteže para-tečnost (VLE) za ovakve tipove sistema. Kod ovakvih modela parametri su obično neznatno zavisni od temperature, međutim zadovoljavajuća predskazivanja pretpostavljaju da su parametri temperaturno nezavisni.Utakvim slučajevima moguće je koristiti već publikovane parametre GE modela u bazama podataka kao što je DECHEMA Data Series. Ukoliko su VLE podaci na raspolaganju za širok interval temperature, fitovanjem podataka za sve temperature obezbeđuje se jedinstven set parametara koji se koriste u širem opsegu temperature. Međutim, ako ne postoje eksperimentalni podaci CEOS/GE modeli još uvek obezbeđuju kvalitetno predskazivanje na bazi primene metoda doprinosa grupa (npr. PSRK). Takođe je pokazano od mnogih autora da VLE može biti adekvatno opisano sa ograničenim brojem interakcionih parametara. CEOS/GE modeli sa temperaturno nezavisnim parametrima su korisni za korelisanje i predskazivanje ravnoteže tečnost-tečnost neasosovanih i samo-asosovanih smeša. Međutim, kod smeša sa unakrsnom asocijacijom koje pokazuju zatvorenu nemešljivost temperaturno zavisni parametri su potrebni da bi se tako reprodukovalo kompleksno LLE ponašanje takvih sistema. Dopunske osobine tečnih smeša kao što su dopunske entalpije i dopunski toplotni kapaciteti se uspešno mogu korelisati sa temperaturno zavisnim CEOS/GE modelima. Funkcionalni oblik temperaturne zavisnosti parametara i broj optimizovanih koeficijenata kod višeparametarskih CEOS/GE modela je vrlo važan za simultano fitovanje dve ili više termodinamičkih osobina (VLE+HE, VLE+cpE, HE+cpE, VLE+HE+cpE, itd.). Uspešno korišćenje CEOS/GE modela prikazano u radu za brojne složene sisteme visoko ih preporučuje za dalji razvoj i primenu. Orbey i Sandler16 predlažu sledeće sistematsko istraživanje CEOS/GE modela: (1) termodinamičko modelovanje ponašanja smeša razblaženih rastvora, (2) simultano korelisanje i predskazivanje VLE i drugih osobina smeša kao što su entalpije, entropije, toplotni kapaciteti i dr., (3) VLE i LLE za polimer-rastvarač i polimer-nadkritični fluid (4) simultano prezentovanje hemijske reakcije i ravnoteže faza i određivanje fazne envelope reaktivnih smeša, (5) korelisanje fazne ravnoteže za smeše koje formiraju mikrostrukturne raznovrsne rastvore, (6) LLE i VLLE za ne-elektrolitne smeše.sr
dc.publisherSerbian Chemical Society, Belgrade
dc.rightsopenAccess
dc.rights.urihttps://creativecommons.org/licenses/by-nc-nd/4.0/
dc.sourceJournal of the Serbian Chemical Society
dc.subjectcubic equation of stateen
dc.subjectmixing ruleen
dc.subjectvapour-liquid equilibriaen
dc.subjectexcess molar propertiesen
dc.subjectcorrelationen
dc.subjectpredictionen
dc.titleMixing rules for excess free energy modelsen
dc.titlePravila mešanja za modele dopunske slobodne energijesr
dc.typereview
dc.rights.licenseBY-NC-ND
dc.citation.epage236
dc.citation.issue4
dc.citation.other66(4): 213-236
dc.citation.rankM23
dc.citation.spage213
dc.citation.volume66
dc.identifier.fulltexthttp://TechnoRep.tmf.bg.ac.rs/bitstream/id/11418/v66-no4-01.pdf
dc.identifier.rcubconv_473
dc.identifier.scopus2-s2.0-0039895617
dc.identifier.wos000169038600001
dc.type.versionpublishedVersion


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record