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Figure II.17 Effect of the chain size on the solubility of CO2 in perfluoralkane systems at 313 K and 353 K: data measured for CO2/perfluoro-noctane system in this work (*) and experimental data measured for CO2/perfluoro-n-hexane system by (●) Iezzi et al. (1989) and (○) Lazzaroni et al. (2005). Note that data presented by Iezzi et al. (1989) for the lower temperature was actually measured at 314.65 K ………. Figure II.18 Experimental and correlated coexisting curve of perfluoro-n-octane + alkanes (C6 - C9) in terms of mole fraction (a) and volume fraction (b). Symbols represent solubility in n-hexane (♦), n-heptane (■), noctane (▲) and n-nonane (●). (*) Represents the critical point for each mixture. The non-filled symbols in Figure II.17 (a) represent the effect of the pressure on the liquid-liquid phase diagram …………… Figure III.1a Two-dimensional view of a homonuclear nonassociating Lennard- Jones chain with equal segment sizes and dispersive energies (Blas and Vega, 1998a) …………………………………………………… Figure III.1b Two-dimensional view of the homonuclear associating chain. The large circles represent the Lennard-Jones cores and the small circle is an associating site (Blas and Vega, 1998a) ………………………… Figure III.1c Perturbation scheme for the formation of a molecule within the SAFT formalism. (a) An initial system of reference particles is combined to form linear chains (b). To these chain molecules, association sites are added, which allow them to bond among themselves (c) (Muller and Gubbins, 2001)………………………………………………………... Figure III.2 Molecular parameters for linear perfluoroalkanes: (a) segment diameter; (b) dispersive energy. Lines correspond to the values from the relationships of equations III.31-III.33 …………………………... Figure III.3 Coexisting densities of pure oxygen (○), xenon (□), carbon dioxide (Δ) and radon (◊). Filled symbols represent the critical point. Symbols are experimental data from the NIST chemistry Webbook, lines correspond to the soft-SAFT model with optimised parameters and dashed lines to the Peng-Robinson EoS ………………………… Figure III.4 Vapor pressures of pure oxygen (○), xenon (□), carbon dioxide (Δ) and radon (◊). Legend as in III.3 …………………………………….. Figure III.5 Liquid densities of linear perfluoroalkanes from C1 to C4 (a) and C5 to C9 (b). Symbols represent experimental data referred in table III.1. Legend as in Figure III.1 …………………………………………….. Figure III.6 Vapor pressures of linear perfluoro-n-alkanes from C1 to C9. Legend as in Figure IV.5 ……………………………………………………... Figure III.7 Liquid densities (a) and vapor pressures (b) of substituted, cyclic and aromatic fluoroalkanes. Legend as in Figure III.5 …………………... - x - 75 83 98 98 98 113 114 114 115 116 117
Figure III.8 Temperature-density diagram for the light members of the nperfluoroalkane series, from C1 to C8. Symbols represent the experimental data and solid lines the results obtained with the soft- SAFT with crossover ………………………………………………… Figure III.9 Temperature-Vapor pressure diagram for the light members of the nperfluoroalkane series, from C1 to C8. Symbols represent the experimental data and solid lines the results obtained with the soft- SAFT with crossover ………………………………………………… Figure III.10 Correlation of oxygen solubility data in linear perfluoroalkanes. Symbols represent experimental data: (♦) perfluoro-n-hexane, (■) perfluoro-n-heptane, (▲) perfluoro-n-octane and (●) perfluoro-nnonane. Lines represent correlation with Peng-Robinson EoS using a medium kij (full lines) and Regular Solution Theory (dashed lines) … Figure III.11a Correlation of oxygen solubility data in linear perfluoroalkanes at the solute’s partial pressure. Symbols represent experimental data: (♦) perfluoro-n-hexane, (■) perfluoro-n-heptane, (▲) perfluoro-n-octane and (●) perfluoro-n-nonane. Full and dashed lines represent the correlation using the soft-SAFT EoS with and without crossassociation, respectively ……………………………………………... Figure III.11b Correlation of oxygen solubility data in substituted fluoroalkanes and perfluorodecalin. Symbols represent experimental data: (○) 1Brperfluoro-n-octane, (□) 1H-perfluoro-n-octane, (∆) perfluorodecalin and (◊) 1H,8H-perfluoro-n-octane. Full lines represent the correlation using the soft-SAFT EoS with and without cross-association depending on the number of CF3 groups present in the molecule …… Figure III.12 Solubility of xenon and radon in linear perfluoroalkanes. Symbols represent experimental data for perfluoro-n-hexane (◊), perfluoro-nheptane (□), and perfluoro-n-octane (∆). Lines correspond to the results from the soft-SAFT EOS: full lines are the results for the solubility of radon and dashed lines for the solubility of xenon …….. Figure III.13 Predictions of VLE of CO2/perfluobenzene system at 293.15, 323.15 and 353.15 K. Symbols represent experimental data measured in this work. Solid dark lines correspond to the soft-SAFT model including the polar term and dashed lines to the original soft-SAFT model. In both cases the size and the energy binary interaction parameters are set to one. The lighter solid lines are predictions given by the Peng Robinson EoS with kij=0……………………………………………... Figure III.14 Predictions of the vapor-liquid equilibrium of CO2/perfluorotoluene system at 293.15K, 323.15K and 353.15K. Legend as in Figure III.13…………………………………………………………………... - xi - 121 122 127 129 130 133 139 140
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 and 10: Notation Abbreviations AAD EoS LCST
Page 11 and 12: List of Tables Table I.1 Average Bo
Page 13 and 14: Table III.6 Adjusted Binary Paramet
Page 15: Figure II.9 Comparison between corr
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 63 and 64: Table II.8. (continued) T K Pexp kP
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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Experimental Methods, Results and D
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Page 75 and 76:
Page 77 and 78:
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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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Page 85 and 86:
Page 87 and 88:
Page 89 and 90:
Page 91 and 92:
Page 93 and 94:
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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Page 99 and 100:
Page 101 and 102:
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:
Page 109 and 110:
Page 111 and 112:
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
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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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