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References Modeling Adidharma, H.; Radosz, M., Prototype of an Engineering Equation of State for Heterosegmented Polymers, Ind. Eng. Chem. Res. (1998) 37: 4453 Agayan, V.; Anisimov, M.; Sengers, Crossover Parametric Equation of State for Ising-like Systems, J. Phys. Rev. E (2001) 64: 026125 Ambrose D., Reference Values of Vapour Pressure. The Vapour Pressure of Benzene and Hexafluorobenzene, J. Chem. Thermodynamics (1981) 13: 1161 Ambrose, D.; Ellender, J.H., The Vapour Pressure of Octafluorotoluene, J. Chem. Thermodynamics (1981) 13: 901 Anderson, J. M.; Barrick, M. W.; Robinson, R. L., Solubility of Carbon Dioxide in Cyclohexane and trans-Decalin at Pressures to 10.7 MPa and Temperatures from 323 to 423 K, J. Chem. Eng. Data (1986) 31: 172 Anisimov, M.; Voronel, A.; Gorodetskii, E., Isomorphism of Critical Phenomena, Soviet Phys. JETP (1971) 33: 605 Anisimov, M. A.; Senger, J. V., Equations of State for Fluids and Fluid Mixtures, Critical, Chapter 11 Critical Region, Editors, J. V. Senger, R. F. Kayser, C. J. Peters, and H. J. White, Jr., Elsevier, Amsterdam (2000) Archer, A. L.; Amos, M. D.; Jackson, G.; McLure, I. A. The Theoretical Prediction of the Critical Points of Alkanes, Perfluoroalkanes, and Their Mixtures Using Bonded Hard- Sphere (BHS) Theory Int. J.Thermophys. (1996) 17: 201 Banaszak, M.; Chiew, Y. C.; Radosz, M., Thermodynamic Perturbation Theory. Sticky Chains and Square-Well Chains, Phys. Rev. E (1993) 48: 3760 Banaszak, M.; Chen, C. K.; Radosz, M. Copolymer SAFT Equation of State. Thermodynamic Perturbation Theory Extended to Heterobonded Chains Macromolecules (1996) 29: 6481 Barber, E. J.; Cady, G. H. Vapor Pressures of Perfluoropentanes J. Phys. Chem. (1956) 60: 504 Barker, J. A.; Henderson, D. Perturbation Theory and Equation of State for Fluids. I. The Square-Well Potential, J. Chem.Phys. (1967a) 47: 2856 Barker, J. A.; Henderson, D. Perturbation Theory and Equation of State for Fluids. II. A Successful Theory of Liquids, J. Chem. Phys. (1967b) 47: 4714 Blas, F. J.; Vega, L. F., Thermodynamic Behaviour of Homonuclear and Heteronuclear Lennard-Jones Chains With Association Sites from Simulation and Theory, Molecular Physics (1997) 92: 135 - 163 -
Modeling Blas, F. J.; Vega, L. F., Prediction of Binary and Ternary Diagrams Using the Statistical Associating Fluid Theory (SAFT) Equation of State, Ind. Eng. Chem. Res. (1998a) 37: 660 Blas, F. J.; Vega, L. F., Critical Behavior and Partial Miscibility Phenomena in Binary Mixtures of Hydrocarbons by the Statistical Associating Fluid Theory, J. Chem. Phys. (1998b) 109: 7405 Blas, F. J.; Vega, L. F., Thermodynamic Properties and Phase Equilibria of Branched Chain Fluids Using First- and Second-Order Wertheim's Thermodynamic Perturbation Theory, J. Chem. Phys. (2001) 115: 3906 Bonifácio, R. P.; Filipe, E. J. M.; McCabe, C.; Gomes, M. F. C.; Pádua, A H. A., Predicting the Solubility of Xenon in n-hexane and n-perfluorohexane: a Simulation and Theoretical Study, Molecular Physics (2002) 100: 2547 Brown, J. A.; Mears, W. H., Physical Properties of n-Perfluorobutane, J. Phys. Chem. (1958) 62: 960 Burger, L. L.; Cady, C. H., Physical Properties of Perfluoropentanes, J. Am. Chem. Soc. (1951) 73: 4243 Cai, J.; Prausnitz, J. M., Thermodynamics for Fluid Mixtures Near to and Far From the Vapor–Liquid Critical Point, Fluid Phase Equilibria (2004) 219: 205 Casas, S. P.; Trujillo, J. H.; Costas, M., Experimental and Theoretical Study of Aromatic- Aromatic Interactions. Association Enthalpies and Central and Distributed Multipole Electric Moments Analysis, J. Phys. Chem. B (2003) 107: 4167 Chang, C. J.; Chen, C. Y.; Lin, H. C., Solubilities of Carbon Dioxide and Nitrous Oxide in Cyclohexanone, Toluene and N,N-Dimethylformamide at Elevated Pressures, J. Chem. Eng. Data (1995) 40: 850 Cece, A.; Jureller, S. H.; Kerschner, J. L., Molecular Modeling Approach for Contrasting the Interaction of Ethane and Hexafluoroethane with Carbon Dioxide, J. Phys. Chem. (1996) 100: 7435 Chapman, W. G.; Jackson, G.; Gubbins, K. E., Phase Equilibria of Associating Fluids. Chain Molecules with Multiple Bonding Sites, Mol. Phys. (1988) 65: 1057 Chen, Z.; Abbaci, A.; Tang, S.; Sengers, Global Thermodynamic Behavior of Fluids in the Critical Region, J. Phys. Rev. A (1990a) 42: 4470 Chen, Z.; Albright, P.; Sengers, Crossover From Singular Critical to Regular Classical Thermodynamic Behavior of Fluids, Phys. Rev. A (1990b) 41: 3161 - 164 -
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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
Page 131 and 132: 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: Modeling approach based on the meth
Page 185 and 186: DIPPR, Thermophysical Properties Da
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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