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Modeling 0.5. No LL region was observed for the CO2/perfluorodecalin system at the thermodynamic conditions studied. P/MPa 14 12 10 8 6 4 2 0 0.0 0.2 0.4 0.6 0.8 1.0 x, y CO2 Figure III.19. Vapor-liquid equilibrium of CO2/perfluoro-n-hexane system at 314.65, 353.25 K. Symbols represent experimental data measured by Iezzi et al. (1989) (a) Predictions given by the soft-SAFT model (b) soft-SAFT calculations with binary interaction parameters. Legend as in Figure III.16. P / MPa 12 10 8 6 4 2 0 0.0 0.2 0.4 0.6 0.8 1.0 x, y CO2 - 145 -
Table III.9. References for VLE experimental data for CO2/alkane mixtures Mixture Reference T range (K) P range (bar) Modeling T used to adjust η and ζ CO2 – C8H18 Weng and Lee (1992) 313-348 1.4-11.4 328 CO2 – C10H18 CO2 – C7H14 CO2 – C6H6 CO2 – C7H8 Tiffin et al. (1978) Anderson et al. (1986) Ng and Robinson (1979) Nasrifar et al. (2003) Ohgaki and Katayama (1976) Gupta et al. (1982) Kim et al. (1986) 273-348 323-423 311-477 270-350 298-313 313-393 313-393 1.0-7.1 1.5-10.7 0.3-14.9 0.4-11.0 0.9-7.8 0.1-13 0.5-6.5 Ng and Robinson (1978) 311-477 0.3-15.3 Fink and Hershey (1990) 308-353 0.5-12.4 Chang et al. (1995) 290-310 1.1-7.5 The first step was to adjust the molecular parameters for the pure solvents. For n- octane the molecular parameters m, σ and ε had already been adjusted in a previous work (Pàmies and Vega, 1998). The parameters for decalin, methylcyclohexane, benzene and toluene where adjusted using experimental density and vapour pressure data taken from DIPPR, 1998. A quadrupole moment was included in both benzene and toluene and it was equal to the one previously presented for perfluorobenzene and perfluorotoluene. The adjusted parameters are presented in Table III.10. Table III.10. soft-SAFT Molecular Parameters for Decalin, Methylcyclohexane, Benzene and Toluene With and Without Quadrupole Component m σ (Å) ε/kBB (Κ) Q (C.m 2 ) T range C10H18 2.404 4.578 384.7 -- 230-600 C7H14 2.546 4.104 296.1 -- 200-500 C6H6 2.364 3.727 300.1 -- 273-373 C6H6 2.333 3.754 299.3 -5.0 x 10 -40 273-500 C7H8 2.753 3.889 294.8 -- 180-600 -5.0 x 10 -40 C7H8 2.692 3.925 296.5 273-500 Relating the solubility of carbon dioxide in benzene and toluene, the first approach was to calculate the phase diagrams without using any adjusted binary parameters as done - 146 - 323 311 313 323
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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
Page 113 and 114: Modeling The pioneering work of Wer
Page 115 and 116: III.2. Soft-SAFT Model Modeling A S
Page 117 and 118: Modeling The equation of state is w
Page 119 and 120: Chain Term Modeling Originally Wert
Page 121 and 122: Modeling The model is easily extend
Page 123 and 124: ( ) ( ) ∑∑∑ 3 2 2 2 2 qq 32π
Page 125 and 126: Modeling HRT is a promising theory,
Page 127 and 128: ( ρ) ρ , 0 ≤ ρ ( ρ) 2 Modelin
Page 129 and 130: 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: Modeling calculations from the orig
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 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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