Naslov
Group-Contribution Methods for Estimating Properties of Polymer Systems

Autori
Bogdanić, Grozdana

Vrsta, podvrsta i kategorija rada
Radovi u zbornicima skupova, cjeloviti rad (in extenso), znanstveni

Izvornik
16th International Congres of Chemical and Process Engineering (CHISA 2004), CD-ROM of Full Texts / Wichterle, I. - Prag : Czech Society of Chemical Engineering (CSCHE), 2004, D-350

Skup
16th International Congres of Chemical and Process Engineering, CHISA 2004

Mjesto i datum
Prag, Češka Republika, 22.08.2004. - 26.08.2004

Vrsta sudjelovanja
Pozvano predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
Fluid phase equilibria; Group contribution methods; VLE; LLE

Sažetak
Polymer materials are used in a wide range of technological applications nowadays. Reliable knowledge of thermophysical properties of pure polymers and their mixtures in the whole composition and a wide temperature and pressure range determines whether a given polymer is suitable for a specific application. At the other hand, the accurate knowledge of the thermodynamic properties of the systems is a vital prerequisite for the computer-aided syntheses, design, and optimization of industrial polymer processes. However, experimental data of polymer solubility are often scarce, and at this point, thermodynamics provides a powerful tool for modeling and extrapolating experimental data. At the beginning of the development of thermodynamic models, the main interest was directed to the development of predictive gE-models for VLE of subcritical compounds. Today group-contribution methods are available which can also handle supercritical compounds, very asymmetric systems and even systems containing polymers. Many properties of pure polymer and polymer solutions can be estimated with group contributions. Examples of properties that group-contribution methods can model are the density, the solubility parameter, the melting and glass transition temperatures, as well as the surface tension. Phase equilibrium for polymer solutions and blends can also be estimated with group-contribution methods. Identically as for mixtures with low-molar-mass components, there exist two different approaches for predicting phase equilibrium in mixtures which contain polymers: activity-coefficient approach and equation-of-state approach. During last decade, dramatic development occurred in the applications of group-contribution activity-coefficient models for polymers1-25 in areas such as: estimation of the solubility limits in LLE and SLE, selective dissolution, gas solubilities, applications related to techniques for tailoring or modifying polymers with the desired physical properties, applications related to biotechnology, and many others. This overview presents group-contribution models for estimating properties of pure polymers, polymer/solvent and polymer/polymer mixtures. Why have been so many different models developed for polymer systems? The state of art can be easily considered if taking into account that polymer solutions and blends are complicated systems, with frequent occurrence of LLE in many forms (UCST, LCST, closed loop), significant effect of temperature and polymer molar mass in phase equilibrium, the free-volume effects, and other factors causing these difficulties. The choice of a suitable model depends on the actual problem and demands, especially on the following: type of mixture (solution or blend, binary or multicomponent), type of phase equilibrium (VLE, LLE, SLE), conditions (temperature, pressure, concentration), type of calculation (accuracy, speed, yes/no answer, or complete design). The performance of various models and their range of application will be discussed. These models together with factual data banks are powerful software tools for the reliable development of chemical processes and other applications of industrial interest. In this review, the status of the different approaches and important applications of industrial interest using thermodynamic information derived from data banks or by using predictive thermodynamic models will be presented. References 1. H.S.Elbro, Aa.Fredenslund, P.Rasmissen, Macromolecules, 23, 4704 (1990). 2. J.R.Fried, J.S.Jiang, E.Yeh, Comp.Polym.Sci., 2, 95 (1992). 3. G.M.Kontogeorgis, Aa.Fredenslund, D.P.Tassios, Ind.Eng.Chem.Res., 31, 362 (1993). 4. G.M.Kontogeorgis, Aa.Fredenslund, I.G.Economou, D.P.Tassios, AIChE J., 40, 1711 (1994). 5. G.Bogdanić, Aa.Fredenslund, Ind. Eng. Chem. Process Des. Dev., 33, 1331 (1994). 6. G.M.Kontogeorgis, Aa.Fredenslund, D.P.Tassios, Ind.Eng.Chem.Res., 31, 362 (1993). 7. G.Bogdanić, Aa.Fredenslund, Ind. Eng. Chem. Process Des. Dev., 34, 1331 (1995). 8. G.Bogdanić, Aa.Fredenslund, Ind. Eng. Chem. Process Des. Dev., 34, 1331 (1995). 9. G.Bogdanić, Aa.Fredenslund, Kem.ind., 44, 415 (1995). (in English) 10. I.Jasper, G.Bogdanić, Polimeri, 16, 253 (1995). (in English) 11. G.M.Kontogeorgis, Aa.Fredenslund, D.P.Tassios, Ind.Eng.Chem.Res., 34, 1823 (1995). 12. B.C.Lee, R.P.Danner, AIChE J., 42, 3223 (1996). 13. V.I.Harismiadis, D.P.Tassios, Ind.Eng.Chem.Res., 35, 4667 (1996). 14. C.Zhong et al., Fluid Phase Equil., 123, 97 (1997). 15. B.C.Lee, R.P.Danner, Fluid Phase Equil., 128, 97 (1997). 16. 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Izvorni jezik
Engleski

Znanstvena područja
Socijalne djelatnosti

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