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Modeling Ng, H. J.; Robinson, D. B. The equilibrium Phase Properties of Selected Naphthenic Binary Systems: Carbon Dioxide - Methylcyclohexane, Hydrogen Sulfide – Methylcyclohexane Fluid Phase Equilibria (1979) 2: 283 Ohgaki, K.; Katayama, T., Isothermal Vapor-Liquid Equilibrium Data for Binary Systems Containing Carbon Dioxide at High Pressures: Methanol-Carbon Dioxide, n-Hexane- Carbon Dioxide, and Benzene-Carbon Dioxide Systems, J. of Chem. Eng. Data (1976) 21: 53 Oliver, G.; Blumkin, S.; Cunningham, Some Physical Properties of Hexadecafluoroheptane, J. Am. Chem. Soc. (1951) 73: 5722 Oliver, G.; Grisard, J., Some Thermodynamic Properties of Hexadecafluoroheptane, J. Am. Chem. Soc. (1951) 73: 1688 Pàmies, J. C.; Vega, L. F., Vapor-Liquid Equilibria and Critical Behavior of Heavy n- Alkanes Using Transferable Parameters from the Soft-SAFT Equation of State, Ind. Eng. Chem. Res. (2001) 40: 2532 Pàmies, J. C.; Vega, L. F., Critical Properties of Homopolymer Fluids Studied by a Lennard-Jones Statistical Associating Fluid Theory, Mol. Phys. (2002) 100: 2519 Pàmies, J. C., PhD Thesis, University Rovira e Virgilli, 2003 Pàmies, J. C.; Vega, L. F., Fluid Phase Behavior of Carbon Dioxide Mixtures with Alkanes and Alkanols from the soft-SAFT Equation of State, In preparation Parola, A.; Reatto, L., Hierarchical Reference Theory of Fluids and the Critical Point, Phys. Rev. A (1985) 31: 3309 Parola, A.; Reatto, L., Microscopic Approach to Critical Phenomena in Binary Fluids, Phys. Rev. A (1991) 44: 6600 Parola, A.; Reatto, L., Liquid State Theories and Critical Phenomena, Adv. Phys. (1995) 44: 211 Peng, D. Y.; Robinson, D. B., A New Two-Constant Equation of State, Ind. Eng. Chem. Fundam. (1976) 15: 59 Pfohl, O.; Brunner, G., Use of BACK to Modify SAFT in Order to Enable Density and Phase Equilibrium Calculations Connected to Gas-Extraction Processes, Ind. Eng. Chem. Res. (1998) 37: 2966 Piñeiro, M. M.; Bessières, D.; Gacio, J. M.; Guirons, H. S.; Legido, J. L., Determination of High-Pressure Liquid Ddensity for n-perfluorohexane and n-perfluorononane, Fluid Phase Equilibria, (2004) 220: 125 - 171 -
Modeling Poling, B.; Prauznitz, J.; O’Connell, J., The properties of Gases and Liquids, McGraw- Hill, New York (2001) 5 th edition Powell, M. J. D., A Fortran Subroutine for Solving Systems of Nonlinear Algebraic Equations. Numerical Methods for Nonlinear Algebraic Equations; Rabinowitz, P. (editor); Gordon & Breach, New York (1970) Prausnitz, J.; Shair, F. A.I.Ch.E. J. (1961) 7: 682 Raveendran, P.; Wallen, S. L., Cooperative C-H···O Hydrogen Bonding in CO2-Lewis Base Complexes: Implications for Solvation in Supercritical CO2, J. Am. Chem. Soc. (2002) 124: 12590 Reed, T. M. The Theoretical Energies of Mixing for Fluorocarbon- Hydrocarbon Mixtures J. Phys. Chem. (1955) 59: 425 Rowlinson, J. S. Liquids and Liquid Mixtures, 2nd ed.; Butterworth Scientific: London, 1969 Rowlinson, J. S.; Swinton, F. L. Liquid and Liquid Mixtures. Butterworth Scientific, London (1982) Sanchez, I. C.; Lacombe, R. H., An Elementary Molecular Theory of Classical Fluids. Pure Fluids, J. Phys. Chem. (1976) 80: 2352 Scott, R. L. The Anomalous Behavior of Fluorocarbon Solutions J. Phys. Chem. (1958) 62: 136 Shukla H., Mason R., Woessner D., Antich P., A Comparison of Three Commercial Perfluorocarbon Emulsions as High-Field 19F NMR Probes of Oxygen Tension and Temperature, J. Mag. Res. Series B (1995) 106: 131 Simons, J. H.; Dunlap, R. D. The Properties of n-Pentforane and Its Mixtures with n- Pentane J. Chem. Phys. (1950) 18: 335 Simons, J. H.; Mausteller, J. W. The Properties of Normal-Butforane and Its Mixtures with Normal-Butane J. Chem. Phys. (1952) 20: 1516 Smith, B.; Srivastava, R., Thermodynamic Data for Pure Compounds, Elsevier, London (1986) Song, W.; Rossky, P. J.; Maroncelli, M. Modeling Alkane-Perfluoroalkane Interactions Using All-atom Potentials: Failure of the Usual Combining Rules J. Chem. Chem. Phys. (2003) 119: 1945 Steele, W. V.; Chirico, R. D.; Knipmeyer, S. E.; Nguyen, A., Vapor Pressure, Heat Capacity, and Density along the Saturation Line, Measurements for Cyclohexanol, 2- Cyclohexen-1-one, 1,2-Dichloropropane, 1,4-Di-tert-butylbenzene, (±)-2-Ethylhexanoic - 172 -
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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
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T / K 400 350 300 250 200 150 100 5
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ln Pvap 1.0E+01 1.0E+00 1.0E-01 1.0
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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 and 184: Modeling Blas, F. J.; Vega, L. F.,
Page 185 and 186: DIPPR, Thermophysical Properties Da
Page 187 and 188: Modeling Hildebrand, J. H.; Fisher,
Page 189: Modeling McCabe, C.; Jackson, SAFT-
Page 193 and 194: Modeling Wertheim, M. S., Fluids wi
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