214
L. F. Vega et al.
51. Llovell F, Vega LF (2006) Global fluid phase equilibria and critical phenomena of selected
mixtures using the crossover soft-SAFT equation. J Phys Chem B 110(3):1350–1362
52. Oliveira MB, Llovell F, Coutinho JAP, Vega LF (2016) New procedure for enhancing the
transferability of statistical associating fluid theory (SAFT) molecular parameters: the role of
derivative properties. Ind Eng Chem Res 55(37):10011–10024
53. Duque D, Pàmies JC, Vega LF (2004) Interfacial properties of Lennard-Jones chains by direct
simulation and density gradient theory. J Chem Phys 121(22):11395–11401
54. Davis HT, Scriven LE (1982) Stress and structure in fluid interfaces. Adv Chem Phys 49:357–
454.
55. Carey BS, Scriven LE, Davis HT (1978) On gradient theories of fluid interfacial stress and
structure. J Chem Phys 69(11):5040–5049
56. Vilaseca O, Llovell F, Yustos J, Marcos RM, Vega LF (2010) Phase equilibria, surface tensions
and heat capacities of hydrofluorocarbons and their mixtures including the critical region. J
Supercrit Fluids 55(2):755–768
57. Vilaseca O, Vega LF (2011) Direct calculation of interfacial properties of fluids close to the
critical region by a molecular-based equation of state. Fluid Phase Equilib 306(1):4–14
58. Fouad WA, Vega LF (2017) The phase and interfacial properties of azeotropic refrigerants: the
prediction of aneotropes from molecular theory. Phys Chem Chem Phys 19(13):8977–8988
59. Allal A, Boned C, Baylaucq A (2001) Free-volume viscosity model for fluids in the dense
and gaseous states. Phys Rev E 64(1):011203
60. Allal A, Moha-ouchane M, Boned C (2001) A new free volume model for dynamic viscosity
and density of dense fluids versus pressure and temperature. Phys Chem Liq 39(1):1–30
61. Doolittle AK (1951) Studies in Newtonian Flow. II. The dependence of the viscosity of liquids
on free-space. J Appl Phys 22(12):1471–5
62. Chung TH, Ajlan M, Lee LL, Starling KE (1988) Generalized multiparameter correlation for
nonpolar and polar fluid transport properties. Ind Eng Chem Res 27(4):671–679
63. Reed TM, Gubbins KE (1973) Applied statistical mechanics. McGraw-Hill, New York
64. Llovell F, Marcos RM, Vega LF (2013) Free-volume theory coupled with soft-SAFT for
viscosity calculations: comparison with molecular simulation and experimental data. J Phys
Chem B 117(27):8159–8171
65. Bae Y-S, Dubbeldam D, Nelson A, Walton KS, Hupp JT, Snurr RQ (2009) Strategies for
characterization of large-pore metal-organic frameworks by combined experimental and
computational methods. Chem Mater 21(20):4768–4777
66. Cheon YE, Park J, Suh MP (2009) Selective gas adsorption in a magnesium-based metal–
organic framework. Chem Commun 36:5436–5438
67. Dubbeldam D, Frost H, Walton KS, Snurr RQ (2007) Molecular simulation of adsorption sites
of light gases in the metal-organic framework IRMOF-1. Fluid Phase Equilib 261(1):152–161
68. Liu B, Smit B (2010) Molecular simulation studies of separation of CO 2 /N 2 , CO 2 /CH 4 , and
CH 4 /N 2 by ZIFs. J Phys Chem C 114(18):8515–8522
69. Smit B, Maesen TLM (2008) Molecular simulations of zeolites: adsorption, diffusion, and
shape selectivity. Chem Rev 108(10):4125–4184
70. Frenkel D, Smit B (eds) (2002) Understanding molecular simulation, 2nd edn. Academic
Press, San Diego
71. Allen MP, Tildesley DJ (1987) Computer simulation of liquids. Clarendon, New York
72. Cramer CJ (2004) Essentials of computational chemistry: theories and models, 2nd edn. Wiley,
London
73. Panagiotopoulos AZ (1987) Direct determination of phase coexistence properties of fluids by
Monte Carlo simulation in a new ensemble. Mol Phys 61(4):813–826
74. Raabe G, Maginn EJ (2009) Molecular modeling of the vapor−liquid equilibrium properties
of the alternative refrigerant 2, 3, 3, 3-tetrafluoro-1-propene (HFO-1234yf). J Phys Chem Lett
1(1):93–96
75. Raabe G (2012) Molecular modeling of fluoropropene refrigerants. J Phys Chem B
116(19):5744–5751
L. F. Vega et al.
51. Llovell F, Vega LF (2006) Global fluid phase equilibria and critical phenomena of selected
mixtures using the crossover soft-SAFT equation. J Phys Chem B 110(3):1350–1362
52. Oliveira MB, Llovell F, Coutinho JAP, Vega LF (2016) New procedure for enhancing the
transferability of statistical associating fluid theory (SAFT) molecular parameters: the role of
derivative properties. Ind Eng Chem Res 55(37):10011–10024
53. Duque D, Pàmies JC, Vega LF (2004) Interfacial properties of Lennard-Jones chains by direct
simulation and density gradient theory. J Chem Phys 121(22):11395–11401
54. Davis HT, Scriven LE (1982) Stress and structure in fluid interfaces. Adv Chem Phys 49:357–
454.
55. Carey BS, Scriven LE, Davis HT (1978) On gradient theories of fluid interfacial stress and
structure. J Chem Phys 69(11):5040–5049
56. Vilaseca O, Llovell F, Yustos J, Marcos RM, Vega LF (2010) Phase equilibria, surface tensions
and heat capacities of hydrofluorocarbons and their mixtures including the critical region. J
Supercrit Fluids 55(2):755–768
57. Vilaseca O, Vega LF (2011) Direct calculation of interfacial properties of fluids close to the
critical region by a molecular-based equation of state. Fluid Phase Equilib 306(1):4–14
58. Fouad WA, Vega LF (2017) The phase and interfacial properties of azeotropic refrigerants: the
prediction of aneotropes from molecular theory. Phys Chem Chem Phys 19(13):8977–8988
59. Allal A, Boned C, Baylaucq A (2001) Free-volume viscosity model for fluids in the dense
and gaseous states. Phys Rev E 64(1):011203
60. Allal A, Moha-ouchane M, Boned C (2001) A new free volume model for dynamic viscosity
and density of dense fluids versus pressure and temperature. Phys Chem Liq 39(1):1–30
61. Doolittle AK (1951) Studies in Newtonian Flow. II. The dependence of the viscosity of liquids
on free-space. J Appl Phys 22(12):1471–5
62. Chung TH, Ajlan M, Lee LL, Starling KE (1988) Generalized multiparameter correlation for
nonpolar and polar fluid transport properties. Ind Eng Chem Res 27(4):671–679
63. Reed TM, Gubbins KE (1973) Applied statistical mechanics. McGraw-Hill, New York
64. Llovell F, Marcos RM, Vega LF (2013) Free-volume theory coupled with soft-SAFT for
viscosity calculations: comparison with molecular simulation and experimental data. J Phys
Chem B 117(27):8159–8171
65. Bae Y-S, Dubbeldam D, Nelson A, Walton KS, Hupp JT, Snurr RQ (2009) Strategies for
characterization of large-pore metal-organic frameworks by combined experimental and
computational methods. Chem Mater 21(20):4768–4777
66. Cheon YE, Park J, Suh MP (2009) Selective gas adsorption in a magnesium-based metal–
organic framework. Chem Commun 36:5436–5438
67. Dubbeldam D, Frost H, Walton KS, Snurr RQ (2007) Molecular simulation of adsorption sites
of light gases in the metal-organic framework IRMOF-1. Fluid Phase Equilib 261(1):152–161
68. Liu B, Smit B (2010) Molecular simulation studies of separation of CO 2 /N 2 , CO 2 /CH 4 , and
CH 4 /N 2 by ZIFs. J Phys Chem C 114(18):8515–8522
69. Smit B, Maesen TLM (2008) Molecular simulations of zeolites: adsorption, diffusion, and
shape selectivity. Chem Rev 108(10):4125–4184
70. Frenkel D, Smit B (eds) (2002) Understanding molecular simulation, 2nd edn. Academic
Press, San Diego
71. Allen MP, Tildesley DJ (1987) Computer simulation of liquids. Clarendon, New York
72. Cramer CJ (2004) Essentials of computational chemistry: theories and models, 2nd edn. Wiley,
London
73. Panagiotopoulos AZ (1987) Direct determination of phase coexistence properties of fluids by
Monte Carlo simulation in a new ensemble. Mol Phys 61(4):813–826
74. Raabe G, Maginn EJ (2009) Molecular modeling of the vapor−liquid equilibrium properties
of the alternative refrigerant 2, 3, 3, 3-tetrafluoro-1-propene (HFO-1234yf). J Phys Chem Lett
1(1):93–96
75. Raabe G (2012) Molecular modeling of fluoropropene refrigerants. J Phys Chem B
116(19):5744–5751