How Molecular Modelling Tools Can Help …
213
27. Kim M-H, Pettersen J, Bullard CW (2004) Fundamental process and system design issues in
CO 2 vapor compression systems. Prog Energy Combust Sci 30(2):119–174
28. IPCC (2013) Climate change 2013: the physical science basis. Contribution of working group
I to the fifth assessment report of the intergovernmental panel on climate change, Cambridge
University Press, Cambridge
29. Chapman WG, Gubbins KE, Jackson G, Radosz M (1989) SAFT: Equation-of-state solution
model for associating fluids. Fluid Phase Equilib 52:31–38
30. Chapman WG, Gubbins KE, Jackson G, Radosz M (1990) New reference equation of state
for associating liquids. Ind Eng Chem Res 29(8):1709–1721
31. Tan SP, Adidharma H, Radosz M (2008) Recent advances and applications of statistical
associating fluid theory. Ind Eng Chem Res 47(21):8063–8082
32. MacCabe C, Galindo A (2010) SAFT associating fluids and fluid mixtures (Chap. 8). In:
Goodwin ARH, Sengers JV, Peters CJ (eds) Applied thermodynamics of fluids. International
Union of Pure and Applied Chemistry, Royal Society of Chemistry, pp 215–279
33. Wertheim MS (1984) Fluids with highly directional attractive forces. I. Statistical thermodynamics. J Stat Phys 35(1):19–34
34. Wertheim MS (1984) Fluids with highly directional attractive forces. II. Thermodynamic
perturbation theory and integral equations. J Stat Phys 35(1):35–47
35. Wertheim MS (1986) Fluids with highly directional attractive forces. III. Multiple attraction
sites. J Stat Phys 42(3):459–76
36. Wertheim MS (1986) Fluids with highly directional attractive forces. IV. Equilibrium
polymerization. J Stat Phys 42(3):477–92
37. Huang SH, Radosz M (1990) Equation of state for small, large, polydisperse, and associating
molecules. Ind Eng Chem Res 29(11):2284–2294
38. Blas FJ, Vega LF (1997) Thermodynamic behaviour of homonuclear and heteronuclear
Lennard-Jones chains with association sites from simulation and theory. Mol Phys 92:135–150
39. Pàmies JC, Vega LF (2001) Vapor−liquid equilibria and critical behavior of heavy n-alkanes
using transferable parameters from the soft-SAFT equation of state. Ind Eng Chem Res
40(11):2532–2543
40. Gil-Villegas A, Galindo A, Whitehead PJ, Mills SJ, Jackson G, Burgess AN (1997) Statistical
associating fluid theory for chain molecules with attractive potentials of variable range. J
Chem Phys 106(10):4168–4186
41. Gross J, Sadowski G (2001) Perturbed-chain SAFT: an equation of state based on a
perturbation theory for chain molecules. Ind Eng Chem Res 40(4):1244–1260
42. Lafitte T, Apostolakou A, Avendaño C, Galindo A, Adjiman CS, Müller EA, Jackson G (2013)
Accurate statistical associating fluid theory for chain molecules formed from Mie segments.
J Chem Phys 139(15):154504
43. Blas FJ, Vega LF (1998) Prediction of binary and ternary diagrams using the statistical
associating fluid theory (SAFT) equation of state. Ind Eng Chem Res 1998(37):660–674
44. Barker JA, Henderson D (1967) Perturbation theory and equation of state for fluids. II. A
successful theory of liquids. J Chem Phys 47:4714–4721
45. Ferreira ML, Araújo JMM, Pereiro AB, Vega LF (2019) Insights into the influence of the
molecular structure of Fluorinated Ionic Liquids on their thermophysical properties. A softSAFT based approach. Phys Chem Chem Phys 21:6362–6380
46. Jog PK, Chapman WG (1999) Application of Wertheim’s thermodynamic perturbation theory
to dipolar hard sphere chains. Mol Phys 97(3):307–319
47. Jog PK, Sauer SG, Blaesing J, Chapman WG (2001) Application of dipolar chain theory to
the phase behavior of polar fluids and mixtures. Ind Eng Chem Res 40:4641–4648
48. Chapman WG, Jackson G, Gubbins KE (1988) Phase equilibria of associating fluids. Mol
Phys 65(5):1057–1079
49. Dias AMA, Pàmies JC, Coutinho JAP, Marrucho IM, Vega LF (2004) SAFT Modeling of the
solubility of gases in perfluoroalkanes. J Phys Chem B 108(4):1450–1457
50. Alkhatib III, Pereira LMC, Torne J, Vega LF (2020) Polar soft-SAFT: theory and comparison
with molecular simulations and experimental data of pure polar fluids. Phys Chem Chem Phys
22:13171–13191
213
27. Kim M-H, Pettersen J, Bullard CW (2004) Fundamental process and system design issues in
CO 2 vapor compression systems. Prog Energy Combust Sci 30(2):119–174
28. IPCC (2013) Climate change 2013: the physical science basis. Contribution of working group
I to the fifth assessment report of the intergovernmental panel on climate change, Cambridge
University Press, Cambridge
29. Chapman WG, Gubbins KE, Jackson G, Radosz M (1989) SAFT: Equation-of-state solution
model for associating fluids. Fluid Phase Equilib 52:31–38
30. Chapman WG, Gubbins KE, Jackson G, Radosz M (1990) New reference equation of state
for associating liquids. Ind Eng Chem Res 29(8):1709–1721
31. Tan SP, Adidharma H, Radosz M (2008) Recent advances and applications of statistical
associating fluid theory. Ind Eng Chem Res 47(21):8063–8082
32. MacCabe C, Galindo A (2010) SAFT associating fluids and fluid mixtures (Chap. 8). In:
Goodwin ARH, Sengers JV, Peters CJ (eds) Applied thermodynamics of fluids. International
Union of Pure and Applied Chemistry, Royal Society of Chemistry, pp 215–279
33. Wertheim MS (1984) Fluids with highly directional attractive forces. I. Statistical thermodynamics. J Stat Phys 35(1):19–34
34. Wertheim MS (1984) Fluids with highly directional attractive forces. II. Thermodynamic
perturbation theory and integral equations. J Stat Phys 35(1):35–47
35. Wertheim MS (1986) Fluids with highly directional attractive forces. III. Multiple attraction
sites. J Stat Phys 42(3):459–76
36. Wertheim MS (1986) Fluids with highly directional attractive forces. IV. Equilibrium
polymerization. J Stat Phys 42(3):477–92
37. Huang SH, Radosz M (1990) Equation of state for small, large, polydisperse, and associating
molecules. Ind Eng Chem Res 29(11):2284–2294
38. Blas FJ, Vega LF (1997) Thermodynamic behaviour of homonuclear and heteronuclear
Lennard-Jones chains with association sites from simulation and theory. Mol Phys 92:135–150
39. Pàmies JC, Vega LF (2001) Vapor−liquid equilibria and critical behavior of heavy n-alkanes
using transferable parameters from the soft-SAFT equation of state. Ind Eng Chem Res
40(11):2532–2543
40. Gil-Villegas A, Galindo A, Whitehead PJ, Mills SJ, Jackson G, Burgess AN (1997) Statistical
associating fluid theory for chain molecules with attractive potentials of variable range. J
Chem Phys 106(10):4168–4186
41. Gross J, Sadowski G (2001) Perturbed-chain SAFT: an equation of state based on a
perturbation theory for chain molecules. Ind Eng Chem Res 40(4):1244–1260
42. Lafitte T, Apostolakou A, Avendaño C, Galindo A, Adjiman CS, Müller EA, Jackson G (2013)
Accurate statistical associating fluid theory for chain molecules formed from Mie segments.
J Chem Phys 139(15):154504
43. Blas FJ, Vega LF (1998) Prediction of binary and ternary diagrams using the statistical
associating fluid theory (SAFT) equation of state. Ind Eng Chem Res 1998(37):660–674
44. Barker JA, Henderson D (1967) Perturbation theory and equation of state for fluids. II. A
successful theory of liquids. J Chem Phys 47:4714–4721
45. Ferreira ML, Araújo JMM, Pereiro AB, Vega LF (2019) Insights into the influence of the
molecular structure of Fluorinated Ionic Liquids on their thermophysical properties. A softSAFT based approach. Phys Chem Chem Phys 21:6362–6380
46. Jog PK, Chapman WG (1999) Application of Wertheim’s thermodynamic perturbation theory
to dipolar hard sphere chains. Mol Phys 97(3):307–319
47. Jog PK, Sauer SG, Blaesing J, Chapman WG (2001) Application of dipolar chain theory to
the phase behavior of polar fluids and mixtures. Ind Eng Chem Res 40:4641–4648
48. Chapman WG, Jackson G, Gubbins KE (1988) Phase equilibria of associating fluids. Mol
Phys 65(5):1057–1079
49. Dias AMA, Pàmies JC, Coutinho JAP, Marrucho IM, Vega LF (2004) SAFT Modeling of the
solubility of gases in perfluoroalkanes. J Phys Chem B 108(4):1450–1457
50. Alkhatib III, Pereira LMC, Torne J, Vega LF (2020) Polar soft-SAFT: theory and comparison
with molecular simulations and experimental data of pure polar fluids. Phys Chem Chem Phys
22:13171–13191