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This course designed for PhD students focuses on practical applications of chemical thermodynamics for solution phase equilibria problems. The PhD candidate resolves three complex jobs. For each job there will be an introductory lecture which provides the candidate with the necessary theoretical basis and an appropriate solution methodology. Each task will involve identifying, retrieving or estimating the necessary input data and their critical evaluation, performing numerical calculations, estimating the uncertainty of the results and their discussion, as well as the job documentation. The PhD students are expected to work with universal program resources (MAPLE, Excel, Mathematica, etc.), existing databases (Knovel, DIPPR, REAXYS) and specialized application programs (e.g. UNIFAC). How to troubleshoot a student can consult and the results achieved must defend. While the PhD students are encouraged to consult their proceedings, they are obliged to defend results obtained.
Last update: Řehák Karel (27.05.2019)
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Students will be able to:
assess the effects of temperature, pressure, and composition on phase equilibria in fluid mixtures perform engineering calculations of phase equilibria in real multicomponent systems of fluids treat experimental data on phase equilibria using thermodynamic models Last update: Řehák Karel (27.05.2019)
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Elaboration of three calculational projects, their defence and interview. Last update: Řehák Karel (27.05.2019)
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R: Prausnitz J.M., Lichtenthaler R.N., Gomes de Azevedo E.: Molecular Thermodynamics of Phase Equilibria. (Second or Third Edition), Prentice Hall, New Jersey, 1986 resp. 1999, 0135995647 resp. 0139777458 R: Dohnal V., Novák J., Matouš J.: Chemická termodynamika II, Vysoká škola chemicko-technologická, Praha 1996, 8070802758 R: Kontogeorgis, G. M.; Folas, G. K., Thermodynamic Models for Industrial Applications. From Classical and Advanced Mixing Rules to Association Theories, John Wiley & Sons, Ltd: 2009, ISBN: 978-0-470-69726-9 A: Michelsen, M. L.; Mollerup, J., Thermodynamic Models: Fundamentals and Computational Aspects. Second ed.; Tie-Line Publications: Holte, Denmark, 2007; ISBN: 87-989961-1 A: Gmehling J., Kolbe B., Kleiber M., Rarey J. Chemical Thermodynamics for Process Simulation. Wiley, 2012, ISBN: 978-3-527-31277-1. Last update: Řehák Karel (03.09.2019)
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Combination of lectures, seminars and tutorials (according to personal plan). By prior agreement the study plan is flexible; the necessary condition for passing the course is the successful elaboration of individual calculational projects and related interview. Last update: Řehák Karel (27.05.2019)
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1. Phase equilibria in one-component systems and thermodynamic properties of pure substances. The arc test of experimental data and assessment of their quality 2. Allocation of the individual project # 1 (the topic of ad 1) and a discussion about how to address it. 3. Defence of the project solution # 1. 4. Thermodynamics of solutions – extension of the master's program with current trends (association theory and models, extended models for the excess Gibbs energy, equations of state and advanced mixing rules) 5. Phase equilibria liquid-vapour/gas, liquid-liquid, liquid-solid. Approaches to their solution. Theory of the tangent plane analysis its use for the solution of phase equilibria. 6. Allocation of the individual project # 2 (the topic of ad 4 and 5) and a discussion about how to address it. 7. Defence of the project solution # 2. 8. Application of advanced equations of state (PC-SAFT equations, cubic-plus-association equations) to phase equilibria problems. 9. Allocation of the individual project # 3 (the topic of ad 5 and 8) and a discussion about how to address it. 10. Defence of the project solution # 3. Last update: Řehák Karel (03.09.2019)
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Chemical thermodynamics in the range of master degree courses. Knowledge of using some of the mathematical algebraic software (Maple, Mathematica, MatLab) Last update: Řehák Karel (03.09.2019)
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