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S* standard entropy associated with the changes that occur in the solute neighborhood during dissolution process due to the transference of one solute molecule from the pure perfect gas state to an infinitely dilute state in the solvent, at a given temperature T T temperature V L volume of liquid solution after equilibrium is reached V V volume of gas solubilized in the liquid solution V 0 molar volume of the pure component X fraction of nonbonded molecules x mole fraction of the liquid phase xp fraction of segments in a chain that contain the quadrupole y mole fraction of the vapour phase Z compressibility factor Greek symbols α Δ ε η μ ξ ρ σ φ Ω Subscript isobaric thermal expansibility of the solvent association strength association energy size parameter of the generalized Lorentz-Berthelot combination rules chemical potential energy parameter of the generalized Lorentz-Berthelot combination rules density size parameter of the intermolecular potential / diameter volume fraction grand thermodynamic potential 1, 2 solvent, solute c critical Superscript calc calculated cav cavity exp experimental int interaction sat saturated L liquid phase V vapor phase ´ - iv -
List of Tables Table I.1 Average Bond Dissociation Energies (kcal/mole) …………………….. Table I.2 Physicochemical Properties of Perfluoroalkane Liquids ………………. Table I.3 Literature data relative to the modelling of thermodynamic properties of pure perfluoroalkanes and their mixtures. PFC = Perfluoroalkane; HC = Alkane; MC = Monte Carlo; MD = Molecular Dynamics ……… Table II.1 Purities and Origin of the Compounds Studied in This Work …………. Table II.2 Compilation of the References Reporting Experimental Density Data for Fluorinated Compounds ……………………………………………. Table II.3 Experimental and Calculated Liquid Densities of the Studied Compounds …………………………………………………………….. Table II.4 Constants for Density Correlation Using Equation II.5 ……………….. Table II.5 Derived Coefficients of Thermal Expansion at 298.15 K, αP, of the Studied Compounds ……………………………………………………. Table II.6 Compilation of the References Reporting Experimental Vapour Pressure Data for Fluorinated Compounds …………………………….. Table II.7 Comparison Between Experimental and Literature Vapor Pressures of Perfluorobenzene. Pressure in kPa …………………………………….. Table II.8 Experimental and Calculated Vapour Pressures of the Studied Compounds …………………………………………………………….. Table II.9 Constants for the Antoine Equation ……………………………………. Table II.10 Derived Boiling Temperatures, Tb, Standard Molar Enthalpies of Vaporization at 298.15 K, and Solubility Parameter at 298.15 K ……... Table II.11 Compilation of References Reporting Experimental Oxygen Solubility Data in Fluorinated Compounds ……………………………………….. Table II.12 Solubility of Oxygen in n-Heptane. Comparison Between Data Measured in This Work and Literature Data …………………………... Table II.13 Experimental data for the solubility of oxygen in the studied perfluoroalkanes between 288 K and 313 K expressed as Ostwald’s coefficients and solute’s mole fraction in liquid an gaseous phases at equilibrium …………………………………………………………….. Table II.14 Coefficients for Equation II.18 and average percentage deviation, AAD, - v - 3 4 14 25 27 29 31 35 37 41 42 45 49 52 57 58
Page 1 and 2: Ana Maria Antunes Dias Universidade
Page 3 and 4: o júri presidente Prof. Dr. Joaqui
Page 5 and 6: palavras-chave resumo perfluoroalca
Page 7 and 8: Contents Notation List of Tables Li
Page 9: Notation Abbreviations AAD EoS LCST
Page 13 and 14: Table III.6 Adjusted Binary Paramet
Page 15 and 16: Figure II.9 Comparison between corr
Page 17 and 18: Figure III.8 Temperature-density di
Page 19 and 20: Figure III.25 Vapor-phase mole frac
Page 21 and 22: I.1. Fluorine Properties General In
Page 23 and 24: Table I.2. Physicochemical Properti
Page 25 and 26: General Introduction order to compa
Page 27 and 28: General Introduction the numerous a
Page 29 and 30: General Introduction carbon dioxide
Page 31 and 32: General Introduction animals. That
Page 33 and 34: General Introduction Table I.3. Lit
Page 35 and 36: References General Introduction Ban
Page 37 and 38: General Introduction Hildebrand, J.
Page 39 and 40: General Introduction Rowinsky EK. N
Page 41 and 42: II. Part EXPERIMENTAL METHODS, RESU
Page 43 and 44: Experimental Methods, Results and D
Page 49 and 50: Table II.3. (continued) T K ρexp g
Page 51 and 52: ρ / g.cm-3 1.750 1.730 1.710 1.690
Page 55 and 56: I. 3. Vapour pressure I.3.1. Biblio
Page 57 and 58: I.3.2. Apparatus and Procedure Expe
Page 59 and 60: I.3.3. Experimental Results and Dis
Page 61 and 62:
Experimental Methods, Results and D
Page 63 and 64:
Table II.8. (continued) T K Pexp kP
Page 65 and 66:
Page 67 and 68:
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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Page 107 and 108:
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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
Page 129 and 130:
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
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Modeling The correlation coefficien
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Pvap (MPa) 4.00 3.50 3.00 2.50 2.00
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Modeling The mixture parameters a a
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Modeling the assumptions made by th
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Modeling between oxygen and perfluo
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xSolute 5.5E-03 5.0E-03 4.5E-03 4.0
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Modeling previous work, dealing wit
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Modeling These results confirm that
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Modeling CO2 binary mixtures using
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Modeling average deviation (AAD) be
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P / MPa 14 12 10 8 6 4 2 0 0 0.2 0.
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Modeling Figures III.16, III.17 and
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Modeling calculations from the orig
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Table III.9. References for VLE exp
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P / MPa 20 18 16 14 12 10 8 6 4 2 0
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Modeling Finally, Figure III.24 pre
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III.4.4. VLE and LLE of Alkane and
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Modeling number of perfluro-n-alkan
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y C6F14 1.0 0.8 0.6 0.4 0.2 0.0 0.0
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P / MPa 0.08 0.07 0.06 0.05 0.04 0.
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P / MPa 0.12 0.10 0.08 0.06 0.04 0.
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Modeling approach based on the meth
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Modeling Blas, F. J.; Vega, L. F.,
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DIPPR, Thermophysical Properties Da
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Modeling Hildebrand, J. H.; Fisher,
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Modeling McCabe, C.; Jackson, SAFT-
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Modeling Poling, B.; Prauznitz, J.;
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Modeling Wertheim, M. S., Fluids wi
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