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Modeling Chen, C.; Banaszak, M.; Radosz, M., Statistical Associating Fluid Theory Equation of State with Lennard-Jones Reference Applied to Pure and Binary n-Alkane Systems, J. Phys. Chem. B (1998) 102: 2427 Colina, C. M.; Galindo, A.; Blas, F. J.; Gubbins, K. E., Phase Behavior of Carbon Dioxide Mixtures With n-alkanes and n-perfluoroalkanes, Fluid Phase Equilibria (2004) 222: 77 Coutinho, J.; Kontogeorgis, M.; Stenby, E., Binary Interaction Parameters for Nonpolar Systems With Cubic Equations of State: a Theoretical Approach 1. CO2/Hydrocarbons Using SRK Equation of State, Fluid Phase Equilibria (1994) 102: 31 Crowder, G. A.; Taylor, Z. L.; Reed, T. M.; Young, J. A., Vapor Pressures and Triple Point Temperatures for Several Pure Fluorocarbons, J. Chem. Eng. Data (1967) 12: 481 Cui, S. T.; Siepmann, J. I.; Cochran, H. D.; Cummings, P. T., Intermolecular Potentials and Vapor-Liquid Phase Equilibria of Perfluorinated Alkanes, Fluid Phase Equilibria (1998) 146: 51 Cui, S. T.; Cochran, H. D.; Cummings, P. T., Vapor-Liquid Phase Coexistence of Alkane- Carbon Dioxide and Perfluoroalkane-Carbon Dioxide Mixtures, J. Phys. Chem. B (1999) 103: 4485 Dantzler Siebert, E. M.; Knobler, C. M. Interaction virial coefficients in hydrocarbonfluorocarbon mixtures J. Phys. Chem. (1971) 75: 3863 Dardin, A.; DeSimone, J. M.; Samulski, E. T., Fluorocarbons Dissolved in Supercritical Carbon Dioxide. NMR Evidence for Specific Solute-Solvent Interactions, J. Phys. Chem. B (1998) 102: 1775 Davies, L. A.; Gil-Villegas, A.; Jackson, G., An Analytical Equation of State for Chain Molecules Formed from Yukawa Segments, J. Chem. Phys. (1999) 111: 8659 Deschamps, J.; Gomes, M. F. C.; Padua, A. A. H. Solubility of Oxygen, Carbon Dioxide and Water in Semifluorinated Alkanes and in Perfluorooctylbromide by Molecular Simulation, Journal of Fluorine Chemistry (2004) 125: 409 Dias, A. M. A.; Bonifácio, R. P.; Marrucho, I. M.; Pádua A. A. H.; Gomes, M. F. C., Solubility of Oxygen in n-hexane and in n-perfluorohexane. Experimental Determination and Prediction by Molecular Simulation, Phys. Chem. Chem. Phys. (2003) 5: 543 Díaz Peña, M.; Pando, C.; Renuncio, J. A. R., Combination Rules for Intermolecular Potential Parameters. I. Rules Based on Approximations for the Long-Range Dispersion Energy, J. Chem. Phys. (1982) 76: 325 Diep, P.; Jordan, K. J.; Johnson, J. K.; Beckman, E. J., CO2-Fluorocarbon and CO2- Hydrocarbon Interactions from First-Principles Calculations, J. Phys. Chem. A (1998) 102: 2231 - 165 -
DIPPR, Thermophysical Properties Database, 1998 Modeling Dyke. D. E. L.; Rowlinson, J. S.; Thacker, R. The Physical Properties of Some Fluorine Compounds and Their Solutions 4. Solutions in Hydrocarbons Transactions of the Faraday Soc. (1959) 55: 903 Donohue, M. D.; Prausnitz, J. M., Perturbed Hard Chain Theory for Fluid Mixtures: Thermodynamic Properties for Mixtures in Natural Gas and Petroleum Technology, AIChE J. (1978) 24: 849 Duce, C.; Tinè, M. R.; Lepori, L.; Matteoli, E., VLE and LLE of Perfluoroalkane + alkane mixtures, Fluid Phase Equilibria (2002) 199: 197 Dunlap, R. D.; Murphy, C. J.; Bedford, R. G. Some Physical Properties of Perfluoro-nhexane, J. Am. Soc. (1958) 80: 83 Economou, I. G.; Tsonopoulos, C., Associating Models and Mixing Rules in Equations of State for Water/Hydrocarbon Mixtures, Chem. Eng. Sci. (1997) 52: 511 Economou, I. G., Statistical Associating Fluid Theory: A Successful Model for the Calculation of Thermodynamic and Phase Equilibrium Properties of Complex Fluid Mixtures, Ind. Eng. Chem. Res. (2002) 41: 953 Filipe, E. J. M.; Pereira, L. A. M.; Dias, L. M. B.; Calado, J. C. G.; Sear, R. P.; Jackson, G., Shape Effects in Molecular Liquids: Phase Equilibria of Binary Mixtures Involving Cyclic Molecules, J. Phys. Chem. B (1997) 101: 11243 Filipe, E. J. M., Gomes de Azevedo, E. J. S., Martins, L. F. G., Soares, V. A. M., Calado, J. C. G., McCabe, C., and Jackson, G., Thermodynamics of Liquid Mixtures of Xenon with Alkanes: (Xenon + n-Butane) and (Xenon + Isobutane), J. Phys. Chem. B (2000) 104:1322 Fink, S. D.; Hershey, H. C. Modeling the Vapor-Liquid Equilibria of 1,1,1-Trichloroethane + Carbon Dioxide and Toluene + Carbon Dioxide at 308, 323 and 353 K Ind. Eng. Chem. Res. (1990) 29: 295 Fisher, M., Renormalization of Critical Exponents by Hidden Variables, Phys. Rev. (1968) 176: 257 Florusse L. J; Pamies, J. C.; Vega, L. F. Peters, C. J.; Meijer, H., Solubility of Hydrogen in Heavy n-alkanes: Experiments and SAFT Modelling, AIChE J. (2003) 49: 3260 Flory, P. J. Principles of Polymer Chemistry. Cornell University Press, Ithaca, NY, 1953 Fu, Y.-H.; Sandler, S. I. A Simplified SAFT Equation of State for Associating Compounds and Mixtures. Ind. Eng. Chem. Res. (1995) 34: 1897 Ghonasgi, D.; Chapman, W. G. Prediction of the Properties of Model Polymer-Solutions and Blends, AIChE J. (1994) 40: 878 - 166 -
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Ana Maria Antunes Dias Universidade
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o júri presidente Prof. Dr. Joaqui
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palavras-chave resumo perfluoroalca
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Contents Notation List of Tables Li
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Notation Abbreviations AAD EoS LCST
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List of Tables Table I.1 Average Bo
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Table III.6 Adjusted Binary Paramet
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Figure II.9 Comparison between corr
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Figure III.8 Temperature-density di
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Figure III.25 Vapor-phase mole frac
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I.1. Fluorine Properties General In
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Table I.2. Physicochemical Properti
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General Introduction order to compa
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General Introduction the numerous a
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General Introduction carbon dioxide
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General Introduction animals. That
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General Introduction Table I.3. Lit
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References General Introduction Ban
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General Introduction Hildebrand, J.
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General Introduction Rowinsky EK. N
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II. Part EXPERIMENTAL METHODS, RESU
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Experimental Methods, Results and D
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Table II.3. (continued) T K ρexp g
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ρ / g.cm-3 1.750 1.730 1.710 1.690
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I. 3. Vapour pressure I.3.1. Biblio
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I.3.2. Apparatus and Procedure Expe
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I.3.3. Experimental Results and Dis
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Table II.8. (continued) T K Pexp kP
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ΔH vap = TΔS vap 2⎛ d ln P ⎞
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I.4. Solubility at atmospheric pres
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x2 (T,P2) 7.0E-03 6.0E-03 5.0E-03 4
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L 2,1 0.70 0.60 0.50 0.40 0.30 285
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P / MPa 6 5 4 3 2 1 0 P / MPa 14 12
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II.6. Liquid - Liquid Equilibrium I
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0 τ β Δ1 2Δ1 [ 1+ B τ + B τ +
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References Experimental Methods, Re
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III.1. Introduction Modeling Most c
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Modeling The pioneering work of Wer
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III.2. Soft-SAFT Model Modeling A S
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Modeling The equation of state is w
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Chain Term Modeling Originally Wert
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Modeling The model is easily extend
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( ) ( ) ∑∑∑ 3 2 2 2 2 qq 32π
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Modeling HRT is a promising theory,
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( ρ) ρ , 0 ≤ ρ ( ρ) 2 Modelin
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III.3. Application to Pure Compound
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Modeling From the optimised paramet
Page 133 and 134: T / K 400 350 300 250 200 150 100 5
Page 135 and 136: ln Pvap 1.0E+01 1.0E+00 1.0E-01 1.0
Page 137 and 138: Modeling Table III.2. Absolute Aver
Page 139 and 140: Modeling The correlation coefficien
Page 141 and 142: Pvap (MPa) 4.00 3.50 3.00 2.50 2.00
Page 143 and 144: Modeling The mixture parameters a a
Page 145 and 146: Modeling the assumptions made by th
Page 147 and 148: Modeling between oxygen and perfluo
Page 149 and 150: xSolute 5.5E-03 5.0E-03 4.5E-03 4.0
Page 151 and 152: Modeling previous work, dealing wit
Page 153 and 154: Modeling These results confirm that
Page 155 and 156: Modeling CO2 binary mixtures using
Page 157 and 158: Modeling average deviation (AAD) be
Page 159 and 160: P / MPa 14 12 10 8 6 4 2 0 0 0.2 0.
Page 161 and 162: Modeling Figures III.16, III.17 and
Page 163 and 164: Modeling calculations from the orig
Page 165 and 166: Table III.9. References for VLE exp
Page 167 and 168: P / MPa 20 18 16 14 12 10 8 6 4 2 0
Page 169 and 170: Modeling Finally, Figure III.24 pre
Page 171 and 172: III.4.4. VLE and LLE of Alkane and
Page 173 and 174: Modeling number of perfluro-n-alkan
Page 175 and 176: y C6F14 1.0 0.8 0.6 0.4 0.2 0.0 0.0
Page 177 and 178: P / MPa 0.08 0.07 0.06 0.05 0.04 0.
Page 179 and 180: P / MPa 0.12 0.10 0.08 0.06 0.04 0.
Page 181 and 182: Modeling approach based on the meth
Page 183: Modeling Blas, F. J.; Vega, L. F.,
Page 187 and 188: Modeling Hildebrand, J. H.; Fisher,
Page 189 and 190: Modeling McCabe, C.; Jackson, SAFT-
Page 191 and 192: Modeling Poling, B.; Prauznitz, J.;
Page 193 and 194: Modeling Wertheim, M. S., Fluids wi
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