How Molecular Modelling Tools Can Help …
215
76. Raabe G (2013) Molecular simulation studies on the thermophysical properties of the
refrigerant blend R-445A. J Chem Eng Data 58(12):3470–3476
77. Raabe G, Maginn EJ (2010) A force field for 3,3,3-fluoro-1-propenes, including HFO-1234yf.
J Phys Chem B 114(31):10133–10142
78. Raabe G (2015) Molecular simulation studies on the vapor-liquid equilibria of the cis-and
trans-HCFO-1233zd and the cis-and trans-HFO-1336mzz. J Chem Eng Data 60(8):2412–2419
79. Abdelrasoul A, Zhang H, Cheng C-H, Doan H (2017) Applications of molecular simulations
for separation and adsorption in zeolites. Microporous Mesoporous Mater 242:294–348
80. Babarao R, Dai S, Jiang D-E (2011) Functionalizing porous aromatic frameworks with polar
organic groups for high-capacity and selective CO 2 separation: a molecular simulation study.
Langmuir 27(7):3451–60
81. Deng W-Q, Xu X, Goddard WA (2004) New alkali doped pillared carbon materials designed to
achieve practical reversible hydrogen storage for transportation. Phys Rev Lett 92(16):166103
82. Frost H, Duren T, Snurr RQ (2006) Effects of surface area, free volume, and heat of adsorption
on hydrogen uptake in metal−organic frameworks. J Phys Chem B 110:9565
83. Han SS, Goddard WA (2008) High H 2 storage of hexagonal metal−organic frameworks
from first-principles-based grand canonical Monte Carlo simulations. J Phys Chem C
112(35):13431–13436
84. Smit B (1995) Grand canonical Monte Carlo simulations of chain molecules: adsorption
isotherms of alkanes in zeolites. Mol Phys 85(1):153–172
85. Galindo A, Whitehead PJ, Jackson G, Burgess AN (1997) Predicting the phase equilibria of mixtures of hydrogen fluoride with water, difluoromethane (HFC-32), and 1,1,1,2tetrafluoroethane (HFC-134a) using a simplified SAFT approach. J Phys Chem B 101:2082–
2091
86. Galindo A, Gil-Villegas A, Whitehead PJ, Jackson G, Burgess AN (1998) Prediction of phase equilibria for refrigerant mixtures of difluoromethane (HFC-32), 1,1,1,2tetrafluoroethane (HFC-134a), and pentafluoroethane (HFC-125a) using SAFT-VR. J Phys
Chem B 102(39):7632–7639
87. Llovell F, Marcos RM, Vega LF (2013) Transport properties of mixtures by the soft-SAFT
+ free-volume theory: application to mixtures of n-alkanes and hydrofluorocarbons. J Phys
Chem B 117(17):5195–5205
88. Swaminathan S, Visco DP (2005) Thermodynamic modeling of refrigerants using the statistical associating fluid theory with variable range. Pure components. Ind Eng Chem Res
44(13):4798–805
89. Raabe G (2013) Molecular dynamics studies on liquid-phase dynamics and structures of
four different fluoropropenes and their binary mixtures with R-32 and CO 2 . J Phys Chem B
118(1):240–254
90. Lai NA, Vrabec J, Raabe G, Fischer J, Wendland M (2011) Description of HFO-1234yf with
BACKONE equation of state. Fluid Phase Equilib 305(2):204–211
91. Lai NA, Phan TTH (2016) Review of the BACKONE equation of state and its applications.
Mol Phys 115(9–12):1041–1050
92. Oliveira MB, Crespo EA, Llovell F, Vega LF, Coutinho JAP (2016) Modeling the vapor–liquid
equilibria and water activity coefficients of alternative refrigerant-absorbent ionic liquid–water
pairs for absorption systems. Fluid Phase Equilib 426:100–109
93. Fouad WA, Vega LF (2018) Transport properties of HFC and HFO based refrigerants using
an excess entropy scaling approach. J Supercrit Fluids 131:106–116
94. Fouad WA, Vega LF (2018) Next generation of low global warming potential refrigerants:
thermodynamic properties molecular modeling. AlChE J 64:250–262
95. Fouad WA, Vega LF (2018) On the anomalous composition dependence of viscosity and
surface tension in refrigerant blends. J Mol Liq 268:190–200
96. Fouad WA, Vega LF (2019) Molecular modeling of the solubility of low global warming
potential refrigerants in polyol ester lubricants. Int J Refrig 103:145–154
97. NIST Chemistry Webbook. Available from: https://webbook.nist.gov/chemistry
215
76. Raabe G (2013) Molecular simulation studies on the thermophysical properties of the
refrigerant blend R-445A. J Chem Eng Data 58(12):3470–3476
77. Raabe G, Maginn EJ (2010) A force field for 3,3,3-fluoro-1-propenes, including HFO-1234yf.
J Phys Chem B 114(31):10133–10142
78. Raabe G (2015) Molecular simulation studies on the vapor-liquid equilibria of the cis-and
trans-HCFO-1233zd and the cis-and trans-HFO-1336mzz. J Chem Eng Data 60(8):2412–2419
79. Abdelrasoul A, Zhang H, Cheng C-H, Doan H (2017) Applications of molecular simulations
for separation and adsorption in zeolites. Microporous Mesoporous Mater 242:294–348
80. Babarao R, Dai S, Jiang D-E (2011) Functionalizing porous aromatic frameworks with polar
organic groups for high-capacity and selective CO 2 separation: a molecular simulation study.
Langmuir 27(7):3451–60
81. Deng W-Q, Xu X, Goddard WA (2004) New alkali doped pillared carbon materials designed to
achieve practical reversible hydrogen storage for transportation. Phys Rev Lett 92(16):166103
82. Frost H, Duren T, Snurr RQ (2006) Effects of surface area, free volume, and heat of adsorption
on hydrogen uptake in metal−organic frameworks. J Phys Chem B 110:9565
83. Han SS, Goddard WA (2008) High H 2 storage of hexagonal metal−organic frameworks
from first-principles-based grand canonical Monte Carlo simulations. J Phys Chem C
112(35):13431–13436
84. Smit B (1995) Grand canonical Monte Carlo simulations of chain molecules: adsorption
isotherms of alkanes in zeolites. Mol Phys 85(1):153–172
85. Galindo A, Whitehead PJ, Jackson G, Burgess AN (1997) Predicting the phase equilibria of mixtures of hydrogen fluoride with water, difluoromethane (HFC-32), and 1,1,1,2tetrafluoroethane (HFC-134a) using a simplified SAFT approach. J Phys Chem B 101:2082–
2091
86. Galindo A, Gil-Villegas A, Whitehead PJ, Jackson G, Burgess AN (1998) Prediction of phase equilibria for refrigerant mixtures of difluoromethane (HFC-32), 1,1,1,2tetrafluoroethane (HFC-134a), and pentafluoroethane (HFC-125a) using SAFT-VR. J Phys
Chem B 102(39):7632–7639
87. Llovell F, Marcos RM, Vega LF (2013) Transport properties of mixtures by the soft-SAFT
+ free-volume theory: application to mixtures of n-alkanes and hydrofluorocarbons. J Phys
Chem B 117(17):5195–5205
88. Swaminathan S, Visco DP (2005) Thermodynamic modeling of refrigerants using the statistical associating fluid theory with variable range. Pure components. Ind Eng Chem Res
44(13):4798–805
89. Raabe G (2013) Molecular dynamics studies on liquid-phase dynamics and structures of
four different fluoropropenes and their binary mixtures with R-32 and CO 2 . J Phys Chem B
118(1):240–254
90. Lai NA, Vrabec J, Raabe G, Fischer J, Wendland M (2011) Description of HFO-1234yf with
BACKONE equation of state. Fluid Phase Equilib 305(2):204–211
91. Lai NA, Phan TTH (2016) Review of the BACKONE equation of state and its applications.
Mol Phys 115(9–12):1041–1050
92. Oliveira MB, Crespo EA, Llovell F, Vega LF, Coutinho JAP (2016) Modeling the vapor–liquid
equilibria and water activity coefficients of alternative refrigerant-absorbent ionic liquid–water
pairs for absorption systems. Fluid Phase Equilib 426:100–109
93. Fouad WA, Vega LF (2018) Transport properties of HFC and HFO based refrigerants using
an excess entropy scaling approach. J Supercrit Fluids 131:106–116
94. Fouad WA, Vega LF (2018) Next generation of low global warming potential refrigerants:
thermodynamic properties molecular modeling. AlChE J 64:250–262
95. Fouad WA, Vega LF (2018) On the anomalous composition dependence of viscosity and
surface tension in refrigerant blends. J Mol Liq 268:190–200
96. Fouad WA, Vega LF (2019) Molecular modeling of the solubility of low global warming
potential refrigerants in polyol ester lubricants. Int J Refrig 103:145–154
97. NIST Chemistry Webbook. Available from: https://webbook.nist.gov/chemistry