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Experimental measurements of volumetric and structural properties and modelling mixtures of unsaturated organic compounds

dc.contributor.advisorKijevčanin, Mirjana Lj.,
dc.contributor.otherKijevčanin, Mirjana Lj.
dc.contributor.otherBugarski, Branko
dc.contributor.otherRadović, Ivona
dc.contributor.otherMedaković, Vesna
dc.creatorZarić, Milana M.
dc.date.accessioned2018-11-30T16:41:42Z
dc.date.available2018-11-30T16:41:42Z
dc.date.available2020-07-03T09:19:39Z
dc.date.issued2018-09-21
dc.identifier.urihttp://nardus.mpn.gov.rs/handle/123456789/10225
dc.identifier.urihttp://eteze.bg.ac.rs/application/showtheses?thesesId=6239
dc.identifier.urihttps://fedorabg.bg.ac.rs/fedora/get/o:18846/bdef:Content/download
dc.identifier.urihttp://vbs.rs/scripts/cobiss?command=DISPLAY&base=70036&RID=50656271
dc.description.abstractPoznavanje termodinamičkih svojstava tečnih supstanci i njihovih smeša značajno je za optimizaciju industrijskih procesa i za projektovanje industrijskih postrojenja. Cilj ove doktorske disertacije je upoređivanje svojstava zasićenih i nezasićenih organskih jedinjenja, njihovih termodinamičkih karakteristika, međumolekulskih interakcija i ponašanja u smešama. Ispitivani su zasićeni i nezasićeni alkoholi i njihove smeše sa alkanima, jer ova jedinjenja su veoma značajna u industriji, naročito u naftnoj industriji, industriji polimera i prehrambenoj industriji. Eksperimentalno su izmerena termodinamička svojstava zasićenih i nezasićenih alkohola i njihovih smeša sa alkanima i na osnovu izmerenih vrednosti određene su dopunske veličine pri mešanju tečnosti. Urađena je FT-IR analiza ovih sistema na osnovu koje su dobijeni podaci o intermolekulskim interakcijama, a kvantno mehaničkim metodama su modelovane interakcije u proučavanim čistim tečnostima i njihovim smešama. Podaci dobijeni na osnovu eksperimentalnih merenja pokazuju mnoge sličnosti smeša nezasićenih i zasićenih alkohola, ali ukazuju i na značajne razlike. Najznačajnija razlika između dva proučavana sistema je uočena u vrednostima promene viskoznosti. Promena viskoznosti je značajno veća za smešu zasićenih jedinjenja, dok manja promena viskoznosti u smeši nezasićenog alkohola i alkana ukazuje na veće trenje, što se može objasniti interakcijama dvostruke veze ili možda i specifičnom konformacijom ovog alkohola prouzrokovanom prisustvom dvostruke veze. Poređenje FT-IR spektara čistog nezasićenog alkohola i smeše sa alkanom ukazuju na promenu u interakcijama dvostruke veze alkohola. Rezultati veoma pouzdanog kvantno mehaničkog modelovanja interakcija u model sistemima sa nezasićenim i zasićenim molekulima pokazuju da su interakcije između molekula sa jednostrukom i dvostrukom vezom jače od interakcija između dva molekula sa jednostrukim vezama i dva molekula sa dvostrukim vezama. Ovi rezultati su u skladu sa eksperimentalno opaženim većim trenjem u smeši nezasićenog alkohola i alkana. Modelovanje FT-IR spektara pokazuje da interakcija između dvostruke veze i alkoholne –OH grupe utiče na ponašanje nezasićenog alkohola u smešama. Eksperimentalni rezultati u ovoj doktorskoj disertaciji ukazuju na razlike u ponašanju smeša zasićenih i nezasićenih alkohola, dok rezultati modelovanja interakcija mogu da objasne uticaj dvostrukih veza na ponašanje smeša.sr
dc.description.abstractData on the thermodynamic properties of liquid substances and their mixtures is important for optimizing industrial processes and design of industrial plants. The goal of this doctoral dissertation is to compare the properties of saturated and unsaturated organic compounds, their thermodynamic characteristics, intermolecular interactions and behavior in mixtures. Saturated and unsaturated alcohols and their mixtures with alkanes were studied, since these compounds are very important in the industry, especially in the petrochemical industry, the polymer industry and the food industry. The thermodynamic properties of saturated and unsaturated alcohols and their mixtures with alkanes were measured experimentally and, the results of measured values were further used to determine excess and deviation properties in the mixtures. Based on the FT-IR analysis of these systems data on intermolecular interactions were obtained, while using quantum mechanical methods interactions of pure liquids and their mixtures were modeled. The data obtained from experimental measurements indicate significant similarities of mixtures of unsaturated and saturated alcohols, however, also indicate some important differences. The most significant difference between the two studied systems is observed in the values of viscosity deviation. The viscosity deviation is significantly higher for the mixture of saturated compounds, while a slight change in viscosity of the mixture of unsaturated alcohol and alkane indicates higher friction. This can be explained by interactions of the double bond or perhaps by the specific conformation of the alcohol caused by the presence of a double bond. Comparison of the FT-IR spectra of pure unsaturated alcohol and mixture with alkane indicates a change in the interaction of the double bond of alcohol. The results of a very reliable quantum mechanical modeling of interactions in model systems with unsaturated and saturated molecules show that the interactions between molecules with single and double bonds are stronger than the interactions between two molecules with single bond, and two molecules with double bonds. These results are in accordance with experimentally observed higher friction in the mixture of unsaturated alcohol and alkane. Modeling the FT-IR spectra indicates the effect of the interaction between the double bond and the alcohol-OH group on the behavior of unsaturated alcohols in the mixtures. Experimental results in this doctoral dissertation can point out the differences in the behavior of mixtures of saturated and unsaturated alcohols, while the results of interaction modeling can explain the effect of double bond on behavior of mixtures.en
dc.formatapplication/pdf
dc.languagesr
dc.publisherУниверзитет у Београду, Технолошко-металуршки факултетsr
dc.relationinfo:eu-repo/grantAgreement/MESTD/Integrated and Interdisciplinary Research (IIR or III)/46010/RS//
dc.rightsopenAccessen
dc.sourceУниверзитет у Београдуsr
dc.subjecteksperimentalna merenjasr
dc.subjectexperimental measurementsen
dc.subjectgustinasr
dc.subjectviskoznostsr
dc.subjectdopunske termodinamičke veličinesr
dc.subjectFT-IR analizasr
dc.subjectmolekulske interakcijesr
dc.subjectalkoholisr
dc.subjectnezasićena organska jedinjenjasr
dc.subjectDFT metodesr
dc.subjectab initio metodesr
dc.subjectdensityen
dc.subjectviscosityen
dc.subjectexcess and deviation thermodynamic propertiesen
dc.subjectFT-IR analysisen
dc.subjectmolecular interactionsen
dc.subjectalcoholsen
dc.subjectunsaturated organic compoundsen
dc.subjectDFT methodsen
dc.subjectab initio methodsen
dc.titleEksperimentalno određivanje volumetrijskih i stukturnih svojstava i modelovanje smeša nezasićenih organskih jedinjenjasr
dc.title.alternativeExperimental measurements of volumetric and structural properties and modelling mixtures of unsaturated organic compoundsen
dc.typedoctoralThesisen
dc.rights.licenseBY-NC-ND
dc.identifier.fulltexthttp://nardus.mpn.gov.rs/bitstream/id/17268/Disertacija.pdf
dc.identifier.fulltexthttp://nardus.mpn.gov.rs/bitstream/id/17269/IzvestajKomisije18417.pdf


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