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96. Martin-Calvo A et al (2015) Transferable force fields for adsorption of small gases in zeolites.
Phys Chem Chem Phys 17(37):24048–24055
97. Martin-Calvo A et al (2014) Insights on the anomalous adsorption of carbon dioxide in LTA
zeolites. J Phys Chem C 118(44):25460–25467
98. Garcia-Sanchez A et al (2011) Predictive model for optimizing guest-host Lennard-Jones
interactions in zeolites. J Phys Chem C 115(20):10187–10195
99. Garcia-Sanchez A, Dubbeldam D, Calero S (2010) Modeling adsorption and self-diffusion of
methane in LTA zeolites: the influence of framework flexibility. J Phys Chem C 114
(35):15068–15074
100. Dubbeldam D et al (2004) Force field parametrization through fitting on inflection points in
isotherms. Phys Rev Lett 93(8)
101. Calero S et al (2004) Understanding the role of sodium during adsorption: a force field for
alkanes in sodium-exchanged faujasites. J Am Chem Soc 126(36):11377–11386
102. Luna-Triguero A et al (2020) pi-Complexation for olefin/paraffin separation using aluminosilicates. Chem Eng J:380
103. Tesson S et al (2018) Classical polarizable force field to study hydrated charged clays and
zeolites. J Phys Chem C 122(43):24690–24704
104. Lim JR et al (2018) Transferability of CO2 force fields for prediction of adsorption properties
in all-silica zeolites. J Phys Chem C 122(20):10892–10903
105. Guo J, Hammond KD (2018) A potential for the simulation of siliceous zeolites fit to the
infrared spectra of silica polymorphs. J Phys Chem C 122(21):11345–11354
106. Fang H et al (2018) First-principles-derived force fields for CH4 adsorption and diffusion in
siliceous zeolites. J Phys Chem C 122(24):12880–12891
107. Ewald PP (1921) The calculation of optical and electrostatic grid potential. Ann Phys 64
(3):253–287
108. Frenkel D, Smit B (2002) Understanding molecular simulation, 2nd edn. Academic Press,
London
109. Heinbuch U, Fischer J (1987) On the application of WIDOM’S test particle method to
homogeneous and inhomogeneous fluids. Mol Simul 1(1–2):109–120
110. Gomez-Alvarez P et al (2017) Importance of blocking inaccessible voids on modeling zeolite
adsorption: revisited. J Phys Chem C 121(8):4462–4470
111. Darkrim F et al (2000) Hydrogen adsorption in the NaA zeolite: a comparison between
numerical simulations and experiments. J Chem Phys 112(13):5991–5999
112. Skoulidas AI, Sholl DS (2003) Molecular dynamics simulations of self-diffusivities, corrected
diffusivities, and transport diffusivities of light gases in four silica zeolites to assess influences
of pore shape and connectivity. J Phys Chem A 107(47):10132–10141
113. Frenkel D, Smit B (2002) Understanding molecular simulation: from algorithms to applications. Academic Press, San Diego
114. Johnson JK, Panagiotopoulos AZ, Gubbins KE (1994) Reactive canonical Monte-Carlo À a
new simulation technique for reacting or associating fluids. Mol Phys 81(3):717–733
115. Chien S-C, Auerbach SM, Monson PA (2015) Reactive ensemble Monte Carlo simulations of
silica polymerization that yield zeolites and related crystalline microporous structures. J Phys
Chem C 119(47):26628–26635
116. Young WM, Elcock EW (1966) Monte Carlo studies of vacancy migration in binary ordered
alloys À I. Proc Phys Soc Lond 89(565P):735
117. Bortz AB, Kalos MH, Lebowitz JL (1975) New algorithm for Monte-Carlo simulation of
ISING spin systems. J Comput Phys 17(1):10–18
118. Torres-Knoop A et al (2014) A comparison of advanced Monte Carlo methods for open
systems: CFCMC vs CBMC. J Chem Theory Comput 10(3):942–952
119. Poursaeidesfahani A et al (2017) Computation of thermodynamic properties in the continuous
fractional component Monte Carlo Gibbs ensemble. Mol Simul 43(3):189–195
Computational Approaches to Zeolite-Based Adsorption Processes
79
96. Martin-Calvo A et al (2015) Transferable force fields for adsorption of small gases in zeolites.
Phys Chem Chem Phys 17(37):24048–24055
97. Martin-Calvo A et al (2014) Insights on the anomalous adsorption of carbon dioxide in LTA
zeolites. J Phys Chem C 118(44):25460–25467
98. Garcia-Sanchez A et al (2011) Predictive model for optimizing guest-host Lennard-Jones
interactions in zeolites. J Phys Chem C 115(20):10187–10195
99. Garcia-Sanchez A, Dubbeldam D, Calero S (2010) Modeling adsorption and self-diffusion of
methane in LTA zeolites: the influence of framework flexibility. J Phys Chem C 114
(35):15068–15074
100. Dubbeldam D et al (2004) Force field parametrization through fitting on inflection points in
isotherms. Phys Rev Lett 93(8)
101. Calero S et al (2004) Understanding the role of sodium during adsorption: a force field for
alkanes in sodium-exchanged faujasites. J Am Chem Soc 126(36):11377–11386
102. Luna-Triguero A et al (2020) pi-Complexation for olefin/paraffin separation using aluminosilicates. Chem Eng J:380
103. Tesson S et al (2018) Classical polarizable force field to study hydrated charged clays and
zeolites. J Phys Chem C 122(43):24690–24704
104. Lim JR et al (2018) Transferability of CO2 force fields for prediction of adsorption properties
in all-silica zeolites. J Phys Chem C 122(20):10892–10903
105. Guo J, Hammond KD (2018) A potential for the simulation of siliceous zeolites fit to the
infrared spectra of silica polymorphs. J Phys Chem C 122(21):11345–11354
106. Fang H et al (2018) First-principles-derived force fields for CH4 adsorption and diffusion in
siliceous zeolites. J Phys Chem C 122(24):12880–12891
107. Ewald PP (1921) The calculation of optical and electrostatic grid potential. Ann Phys 64
(3):253–287
108. Frenkel D, Smit B (2002) Understanding molecular simulation, 2nd edn. Academic Press,
London
109. Heinbuch U, Fischer J (1987) On the application of WIDOM’S test particle method to
homogeneous and inhomogeneous fluids. Mol Simul 1(1–2):109–120
110. Gomez-Alvarez P et al (2017) Importance of blocking inaccessible voids on modeling zeolite
adsorption: revisited. J Phys Chem C 121(8):4462–4470
111. Darkrim F et al (2000) Hydrogen adsorption in the NaA zeolite: a comparison between
numerical simulations and experiments. J Chem Phys 112(13):5991–5999
112. Skoulidas AI, Sholl DS (2003) Molecular dynamics simulations of self-diffusivities, corrected
diffusivities, and transport diffusivities of light gases in four silica zeolites to assess influences
of pore shape and connectivity. J Phys Chem A 107(47):10132–10141
113. Frenkel D, Smit B (2002) Understanding molecular simulation: from algorithms to applications. Academic Press, San Diego
114. Johnson JK, Panagiotopoulos AZ, Gubbins KE (1994) Reactive canonical Monte-Carlo À a
new simulation technique for reacting or associating fluids. Mol Phys 81(3):717–733
115. Chien S-C, Auerbach SM, Monson PA (2015) Reactive ensemble Monte Carlo simulations of
silica polymerization that yield zeolites and related crystalline microporous structures. J Phys
Chem C 119(47):26628–26635
116. Young WM, Elcock EW (1966) Monte Carlo studies of vacancy migration in binary ordered
alloys À I. Proc Phys Soc Lond 89(565P):735
117. Bortz AB, Kalos MH, Lebowitz JL (1975) New algorithm for Monte-Carlo simulation of
ISING spin systems. J Comput Phys 17(1):10–18
118. Torres-Knoop A et al (2014) A comparison of advanced Monte Carlo methods for open
systems: CFCMC vs CBMC. J Chem Theory Comput 10(3):942–952
119. Poursaeidesfahani A et al (2017) Computation of thermodynamic properties in the continuous
fractional component Monte Carlo Gibbs ensemble. Mol Simul 43(3):189–195
Computational Approaches to Zeolite-Based Adsorption Processes
79