24. Garcia-Perez E et al (2011) External surface adsorption on silicalite-1 zeolite studied by
molecular simulation. J Phys Chem C 115(31):15355–15360
25. Garcia-Perez E et al (2011) Influence of the sodium and calcium non-framework cations on the
adsorption of hexane isomers in zeolite BEA. Theor Chem Accounts 128(4–6):695–703
26. Smit B, Maesen TLM (2008) Molecular simulations of zeolites: adsorption, diffusion, and
shape selectivity. Chem Rev 108(10):4125–4184
27. Randrianandraina J et al (2018) Adsorption of polychlorinated aromatics in EMT-type zeolites: a combined experimental-simulation approach. J Phys Chem C 122(24):12731–12741
28. Fu Q et al (2018) Competitive adsorption mechanism study of CHCIF2 and CHF3 in FAU
zeolite. ACS Sustain Chem Eng 6(8):9804–9812
29. Zimmermann NER et al (2007) In-depth study of the influence of host-framework flexibility
on the diffusion of small gas molecules in one-dimensional zeolitic pore systems. J Phys Chem
C 111(46):17370–17381
30. Garcia-Sanchez A et al (2012) Influence of force field parameters on computed diffusion
coefficients of CO2 in LTA-type zeolite. Microporous Mesoporous Mater 158:64–76
31. Demontis P, Suffritti GB (2009) A comment on the flexibility of framework in molecular
dynamics simulations of zeolites. Microporous Mesoporous Mater 125(1–2):160–168
32. Demontis P et al (1988) Molecular-dynamics studies on zeolites. 3. Dehydrated zeolite-A. J
Phys Chem 92(4):867–871
33. Nicholas JB et al (1991) Molecular modeling of zeolite structure. 2. Structure and dynamics of
silica sodalite and silicate force-field. J Am Chem Soc 113(13):4792–4800
34. Schroder KP, Sauer J (1996) Potential functions for silica and zeolite catalysts based on ab
initio calculations.3. A shell model ion pair potential for silica and aluminosilicates. J Phys
Chem 100(26):11043–11049
35. Hill JR, Sauer J (1995) Molecular mechanics potential for silica and zeolite catalysts based on
AB-initio calculations. 2. Aluminosilicates. J Phys Chem 99(23):9536–9550
36. Bueno-Perez R et al (2012) Zeolite force fields and experimental siliceous frameworks in a
comparative infrared study. J Phys Chem C 116(49):25797–25805
37. Jaramillo E, Auerbach SM (1999) New force field for Na cations in faujasite-type zeolites. J
Phys Chem B 103(44):9589–9594
38. Auerbach SM et al (1996) Behavior of benzene in Na-X and Na-Y zeolites: comparative study
by H-2 NMR and molecular mechanics. J Phys Chem 100(14):5923–5930
39. Beerdsen E, Smit B, Calero S (2002) The influence of non-framework sodium cations on the
adsorption of alkanes in MFI- and MOR-type zeolites. J Phys Chem B 106(41):10659–10667
40. Beerdsen E et al (2003) Simulating the effect of nonframework cations on the adsorption of
alkanes in MFI-type zeolites. J Phys Chem B 107(44):12088–12096
41. Rigo RT et al (2018) The Si-Ge substitutional series in the chiral STW zeolite structure type. J
Mater Chem A 6(31):15110–15122
42. Castillo JM et al (2010) Performance of chiral zeolites for enantiomeric separation revealed by
molecular simulation. J Phys Chem C 114(50):22207–22213
43. Slawek A et al (2017) Quasi-equilibrated thermodesorption combined with molecular simulation for adsorption and separation of hexane isomers in zeolites MFI and MEL. J Phys Chem
C 121(35):19226–19238
44. Slawek A et al (2017) Ordering of n-alkanes adsorbed in the micropores of AIPO(4)-5: a
combined molecular simulations and quasi-equilibrated Thermodesorption study. J Phys
Chem C 121(45):25292–25302
45. Ryckaert JP, Bellemans A (1978) Molecular-dynamics of liquid alkanes. Faraday Discuss
66:95–106
46. Dubbeldam D et al (2004) United atom force field for alkanes in nanoporous materials. J Phys
Chem B 108(33):12301–12313
47. Jose Gutierrez-Sevillano J et al (2010) Analysis of the ITQ-12 zeolite performance in propanepropylene separations using a combination of experiments and molecular simulations. J Phys
Chem C 114(35):14907–14914
76
J. J. Gutiérrez-Sevillano and S. Calero
molecular simulation. J Phys Chem C 115(31):15355–15360
25. Garcia-Perez E et al (2011) Influence of the sodium and calcium non-framework cations on the
adsorption of hexane isomers in zeolite BEA. Theor Chem Accounts 128(4–6):695–703
26. Smit B, Maesen TLM (2008) Molecular simulations of zeolites: adsorption, diffusion, and
shape selectivity. Chem Rev 108(10):4125–4184
27. Randrianandraina J et al (2018) Adsorption of polychlorinated aromatics in EMT-type zeolites: a combined experimental-simulation approach. J Phys Chem C 122(24):12731–12741
28. Fu Q et al (2018) Competitive adsorption mechanism study of CHCIF2 and CHF3 in FAU
zeolite. ACS Sustain Chem Eng 6(8):9804–9812
29. Zimmermann NER et al (2007) In-depth study of the influence of host-framework flexibility
on the diffusion of small gas molecules in one-dimensional zeolitic pore systems. J Phys Chem
C 111(46):17370–17381
30. Garcia-Sanchez A et al (2012) Influence of force field parameters on computed diffusion
coefficients of CO2 in LTA-type zeolite. Microporous Mesoporous Mater 158:64–76
31. Demontis P, Suffritti GB (2009) A comment on the flexibility of framework in molecular
dynamics simulations of zeolites. Microporous Mesoporous Mater 125(1–2):160–168
32. Demontis P et al (1988) Molecular-dynamics studies on zeolites. 3. Dehydrated zeolite-A. J
Phys Chem 92(4):867–871
33. Nicholas JB et al (1991) Molecular modeling of zeolite structure. 2. Structure and dynamics of
silica sodalite and silicate force-field. J Am Chem Soc 113(13):4792–4800
34. Schroder KP, Sauer J (1996) Potential functions for silica and zeolite catalysts based on ab
initio calculations.3. A shell model ion pair potential for silica and aluminosilicates. J Phys
Chem 100(26):11043–11049
35. Hill JR, Sauer J (1995) Molecular mechanics potential for silica and zeolite catalysts based on
AB-initio calculations. 2. Aluminosilicates. J Phys Chem 99(23):9536–9550
36. Bueno-Perez R et al (2012) Zeolite force fields and experimental siliceous frameworks in a
comparative infrared study. J Phys Chem C 116(49):25797–25805
37. Jaramillo E, Auerbach SM (1999) New force field for Na cations in faujasite-type zeolites. J
Phys Chem B 103(44):9589–9594
38. Auerbach SM et al (1996) Behavior of benzene in Na-X and Na-Y zeolites: comparative study
by H-2 NMR and molecular mechanics. J Phys Chem 100(14):5923–5930
39. Beerdsen E, Smit B, Calero S (2002) The influence of non-framework sodium cations on the
adsorption of alkanes in MFI- and MOR-type zeolites. J Phys Chem B 106(41):10659–10667
40. Beerdsen E et al (2003) Simulating the effect of nonframework cations on the adsorption of
alkanes in MFI-type zeolites. J Phys Chem B 107(44):12088–12096
41. Rigo RT et al (2018) The Si-Ge substitutional series in the chiral STW zeolite structure type. J
Mater Chem A 6(31):15110–15122
42. Castillo JM et al (2010) Performance of chiral zeolites for enantiomeric separation revealed by
molecular simulation. J Phys Chem C 114(50):22207–22213
43. Slawek A et al (2017) Quasi-equilibrated thermodesorption combined with molecular simulation for adsorption and separation of hexane isomers in zeolites MFI and MEL. J Phys Chem
C 121(35):19226–19238
44. Slawek A et al (2017) Ordering of n-alkanes adsorbed in the micropores of AIPO(4)-5: a
combined molecular simulations and quasi-equilibrated Thermodesorption study. J Phys
Chem C 121(45):25292–25302
45. Ryckaert JP, Bellemans A (1978) Molecular-dynamics of liquid alkanes. Faraday Discuss
66:95–106
46. Dubbeldam D et al (2004) United atom force field for alkanes in nanoporous materials. J Phys
Chem B 108(33):12301–12313
47. Jose Gutierrez-Sevillano J et al (2010) Analysis of the ITQ-12 zeolite performance in propanepropylene separations using a combination of experiments and molecular simulations. J Phys
Chem C 114(35):14907–14914
76
J. J. Gutiérrez-Sevillano and S. Calero