48. Harris JG, Yung KH (1995) Carbon dioxides liquid-vapor coexistence curve and critical
properties as predicted by a simple molecular-model. J Phys Chem 99(31):12021–12024
49. Garcia-Sanchez A et al (2009) Transferable force field for carbon dioxide adsorption in
zeolites. J Phys Chem C 113(20):8814–8820
50. Stogryn DE, Stogryn AP (1966) Molecular multipole moments. Mol Phys 11
51. Murthy CS et al (1980) Pairwise additive effective potentials for nitrogen. Mol Phys 41
(6):1387–1399
52. Onufriev AV, Izadi S (2018) Water models for biomolecular simulations. Wiley Interdiscip
Rev Comput Mol Sci 8(2)
53. Guillot B (2002) A reappraisal of what we have learnt during three decades of computer
simulations on water. J Mol Liq 101(1–3):219–260
54. Rick S (2004) A reoptimization of the five-site water potential (Tip5p) for use with Ewald
sums. J Chem Phys 120(13):6085–6093
55. Castillo JM et al (2009) Evaluation of various water models for simulation of adsorption in
hydrophobic zeolites. Mol Simul 35(12–13):1067–1076
56. Firor RL, Seff K (1978) Near zero coordinate CA2+ and SR2+ in zeolite-A À crystalstructures of dehydrated CA6-A and SR6-A. J Am Chem Soc 100(10):3091–3096
57. Pluth JJ, Smith JV (1980) Accurate redetermination of crystal-structure of dehydrated zeoliteA À absence of near zero coordination of sodium À refinement of SI,AL-ordered superstructure. J Am Chem Soc 102(14):4704–4708
58. Garcia-Perez E et al (2007) A computational method to characterize framework aluminum in
aluminosilicates. Angew Chem Int Ed 46(1–2):276–278
59. Jeffroy M, Nieto-Draghi C, Boutin A (2017) New molecular simulation method to determine
both aluminum and cation location in cationic zeolites. Chem Mater 29(2):513–523
60. Jeffroy M et al (2011) Evidence of a framework induced cation redistribution upon water
adsorption in cobalt exchanged X faujasite zeolite: a joint experimental and simulation study.
Microporous Mesoporous Mater 138(1–3):45–50
61. Abrioux C et al (2009) Cation behavior in Faujasite zeolites upon water adsorption: a
combination of monte carlo and molecular dynamics simulations. J Phys Chem C 113
(24):10696–10705
62. Calero S, Gomez-Alvarez P (2014) Effect of the confinement and presence of cations on
hydrogen bonding of water in LTA-type zeolite. J Phys Chem C 118(17):9056–9065
63. Alvarez PG et al (2016) Impact of the nature of exchangeable cations on LTA-type zeolite
hydration. J Phys Chem C 120(40):23254–23261
64. Caremans TP et al (2010) Enantioselective adsorption characteristics of aluminum-substituted
MFI zeolites. Chem Mater 22(16):4591–4601
65. van Erp TS et al (2010) Enantioselective adsorption in achiral zeolites. Angew Chem Int Ed 49
(17):3010–3013
66. Buckingham RA (1938) The classical equation of state of gaseous helium, neon and argon.
Proc R Soc Lond Ser A Math Phys Sci 168(A933):264–283
67. Dubbeldam D et al (2019) Design, parameterization, and implementation of atomic force fields
for adsorption in nanoporous materials. Adv Theory Simul 2(11)
68. Rappe AK et al (1992) Uff, a full periodic-table force-field for molecular mechanics and
molecular-dynamics simulations. J Am Chem Soc 114(25):10024–10035
69. Hagler AT, Ewig CS (1994) On the use of quantum energy surfaces in the derivation of
molecular-force fields. Comput Phys Commun 84(1–3):131–155
70. Allinger NL (1977) Conformational-analysis. 130. MM2 À hydrocarbon force-field utilizing
V1 and V2 torsional terms. J Am Chem Soc 99(25):8127–8134
71. Allinger NL, Yuh YH, Lii JH (1989) Molecular mechanics À the MM3 force-field for
hydrocarbons. 1. J Am Chem Soc 111(23):8551–8566
72. Allinger NL et al (1990) Molecular mechanics (MM3) calculations on conjugated hydrocarbons. J Comput Chem 11(7):868–895
Computational Approaches to Zeolite-Based Adsorption Processes
77
properties as predicted by a simple molecular-model. J Phys Chem 99(31):12021–12024
49. Garcia-Sanchez A et al (2009) Transferable force field for carbon dioxide adsorption in
zeolites. J Phys Chem C 113(20):8814–8820
50. Stogryn DE, Stogryn AP (1966) Molecular multipole moments. Mol Phys 11
51. Murthy CS et al (1980) Pairwise additive effective potentials for nitrogen. Mol Phys 41
(6):1387–1399
52. Onufriev AV, Izadi S (2018) Water models for biomolecular simulations. Wiley Interdiscip
Rev Comput Mol Sci 8(2)
53. Guillot B (2002) A reappraisal of what we have learnt during three decades of computer
simulations on water. J Mol Liq 101(1–3):219–260
54. Rick S (2004) A reoptimization of the five-site water potential (Tip5p) for use with Ewald
sums. J Chem Phys 120(13):6085–6093
55. Castillo JM et al (2009) Evaluation of various water models for simulation of adsorption in
hydrophobic zeolites. Mol Simul 35(12–13):1067–1076
56. Firor RL, Seff K (1978) Near zero coordinate CA2+ and SR2+ in zeolite-A À crystalstructures of dehydrated CA6-A and SR6-A. J Am Chem Soc 100(10):3091–3096
57. Pluth JJ, Smith JV (1980) Accurate redetermination of crystal-structure of dehydrated zeoliteA À absence of near zero coordination of sodium À refinement of SI,AL-ordered superstructure. J Am Chem Soc 102(14):4704–4708
58. Garcia-Perez E et al (2007) A computational method to characterize framework aluminum in
aluminosilicates. Angew Chem Int Ed 46(1–2):276–278
59. Jeffroy M, Nieto-Draghi C, Boutin A (2017) New molecular simulation method to determine
both aluminum and cation location in cationic zeolites. Chem Mater 29(2):513–523
60. Jeffroy M et al (2011) Evidence of a framework induced cation redistribution upon water
adsorption in cobalt exchanged X faujasite zeolite: a joint experimental and simulation study.
Microporous Mesoporous Mater 138(1–3):45–50
61. Abrioux C et al (2009) Cation behavior in Faujasite zeolites upon water adsorption: a
combination of monte carlo and molecular dynamics simulations. J Phys Chem C 113
(24):10696–10705
62. Calero S, Gomez-Alvarez P (2014) Effect of the confinement and presence of cations on
hydrogen bonding of water in LTA-type zeolite. J Phys Chem C 118(17):9056–9065
63. Alvarez PG et al (2016) Impact of the nature of exchangeable cations on LTA-type zeolite
hydration. J Phys Chem C 120(40):23254–23261
64. Caremans TP et al (2010) Enantioselective adsorption characteristics of aluminum-substituted
MFI zeolites. Chem Mater 22(16):4591–4601
65. van Erp TS et al (2010) Enantioselective adsorption in achiral zeolites. Angew Chem Int Ed 49
(17):3010–3013
66. Buckingham RA (1938) The classical equation of state of gaseous helium, neon and argon.
Proc R Soc Lond Ser A Math Phys Sci 168(A933):264–283
67. Dubbeldam D et al (2019) Design, parameterization, and implementation of atomic force fields
for adsorption in nanoporous materials. Adv Theory Simul 2(11)
68. Rappe AK et al (1992) Uff, a full periodic-table force-field for molecular mechanics and
molecular-dynamics simulations. J Am Chem Soc 114(25):10024–10035
69. Hagler AT, Ewig CS (1994) On the use of quantum energy surfaces in the derivation of
molecular-force fields. Comput Phys Commun 84(1–3):131–155
70. Allinger NL (1977) Conformational-analysis. 130. MM2 À hydrocarbon force-field utilizing
V1 and V2 torsional terms. J Am Chem Soc 99(25):8127–8134
71. Allinger NL, Yuh YH, Lii JH (1989) Molecular mechanics À the MM3 force-field for
hydrocarbons. 1. J Am Chem Soc 111(23):8551–8566
72. Allinger NL et al (1990) Molecular mechanics (MM3) calculations on conjugated hydrocarbons. J Comput Chem 11(7):868–895
Computational Approaches to Zeolite-Based Adsorption Processes
77