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153. Ari MU, Ahunbay MG, Yurtsever M, Erdem-Şenatalar A (2009) Molecular dynamics simulation of water diffusion in MFI-type zeolites. J Phys Chem B 113:8073–8079. https://doi.org/
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155. Xiong R, Sandler SI, Vlachos DG (2012) Molecular screening of alcohol and polyol adsorption onto MFI-type zeolites. Langmuir 28:4491–4499. https://doi.org/10.1021/la204710j
156. Gómez-Álvarez P, Noya EG, Lomba E et al (2018) Study of short-chain alcohol and alcohol–
water adsorption in MEL and MFI zeolites. Langmuir 34:12739–12750. https://doi.org/10.
1021/acs.langmuir.8b02326
157. Nguyen CM, Reyniers MF, Marin GB (2010) Theoretical study of the adsorption of C1-C4
primary alcohols in H-ZSM-5. Phys Chem Chem Phys 12:9481–9493. https://doi.org/10.
1039/c000503g
158. Nguyen CM, Reyniers M-F, Marin GB (2011) Theoretical study of the adsorption of the
butanol isomers in H-ZSM-5. J Phys Chem C 115:8658–8669. https://doi.org/10.1021/
jp111698b
159. Denayer JF, Souverijns W, Jacobs PA et al (1998) High-temperature low-pressure adsorption
of branched C5-C8 alkanes on zeolite beta, ZSM-5, ZSM-22, zeolite Y, and mordenite. J Phys
Chem B 102:4588–4597. https://doi.org/10.1021/jp980674k
160. Olson DH, Haag WO, Borghard WS (2000) Use of water as a probe of zeolitic properties:
interaction of water with HZSM-5. Microporous Mesoporous Mater 35–36:435–446. https://
doi.org/10.1016/S1387-1811(99)00240-1
116
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bi-dispersed hydrophobic molecular sieve, silicalite: measurement and theoretical analysis of
column dynamics. Chem Eng Process Process Intensif 35:157–168. https://doi.org/10.1016/
0255-2701(95)04139-7
144. Hunger B, Matysik S, Heuchel M, Einicke W (1997) Adsorption of methanol on ZSM-5
zeolites. Langmuir 13:6249–6254. https://doi.org/10.1021/la970615i
145. Cekova B, Kocev D, Kolcakovska E, Stojanova D (2006) Zeolites as alcohol adsorbents from
aqueous solutions. Acta Period Technol 192:83–87. https://doi.org/10.2298/APT0637083C
146. Costa RJ, Castro EAS, Politi JRS et al (2019) Methanol, ethanol, propanol, and butanol
adsorption on H-ZSM-5 zeolite: an ONIOM study. J Mol Model 25:34. https://doi.org/10.
1007/s00894-018-3894-2
147. Shubin AA, Catlow CRA, Thomas JM, Zamaraev KI (2006) A computational study of the
adsorption of the isomers of butanol on silicalite and H-ZSM-5. Proc R Soc A Math Phys Eng
Sci 446:411–427. https://doi.org/10.1098/rspa.1994.0112
148. Boddenberg B, Rakhmatkariev GU, Greth R (2002) Statistical thermodynamics of methanol
and ethanol adsorption in zeolite NaZSM5. J Phys Chem B 101:1634–1640. https://doi.org/10.
1021/jp963111m
149. Ramachandran CE, Chempath S, Broadbelt LJ, Snurr RQ (2006) Water adsorption in hydrophobic nanopores: Monte Carlo simulations of water in silicalite. Microporous Mesoporous
Mater 90:293–298. https://doi.org/10.1016/j.micromeso.2005.10.021
150. Trzpit M, Soulard M, Patarin J et al (2007) The effect of local defects on water adsorption in
silicalite-1 zeolite: a joint experimental and molecular simulation study. Langmuir
23:10131–10139. https://doi.org/10.1021/la7011205
151. Castillo JM, Dubbeldam D, Vlugt TJH et al (2009) Evaluation of various water models for
simulation of adsorption in hydrophobic zeolites. Mol Simul 35:1067–1076. https://doi.org/
10.1080/08927020902865923
152. Özgür Yazaydin A, Thompson RW (2009) Molecular simulation of water adsorption in
silicalite: effect of silanol groups and different cations. Microporous Mesoporous Mater
123:169–176. https://doi.org/10.1016/j.micromeso.2009.03.045
153. Ari MU, Ahunbay MG, Yurtsever M, Erdem-Şenatalar A (2009) Molecular dynamics simulation of water diffusion in MFI-type zeolites. J Phys Chem B 113:8073–8079. https://doi.org/
10.1021/jp901986s
154. Alexopoulos K, Lee M-S, Liu Y et al (2016) Anharmonicity and confinement in zeolites:
structure, spectroscopy, and adsorption free energy of ethanol in H-ZSM-5. J Phys Chem C
120:7172–7182. https://doi.org/10.1021/acs.jpcc.6b00923
155. Xiong R, Sandler SI, Vlachos DG (2012) Molecular screening of alcohol and polyol adsorption onto MFI-type zeolites. Langmuir 28:4491–4499. https://doi.org/10.1021/la204710j
156. Gómez-Álvarez P, Noya EG, Lomba E et al (2018) Study of short-chain alcohol and alcohol–
water adsorption in MEL and MFI zeolites. Langmuir 34:12739–12750. https://doi.org/10.
1021/acs.langmuir.8b02326
157. Nguyen CM, Reyniers MF, Marin GB (2010) Theoretical study of the adsorption of C1-C4
primary alcohols in H-ZSM-5. Phys Chem Chem Phys 12:9481–9493. https://doi.org/10.
1039/c000503g
158. Nguyen CM, Reyniers M-F, Marin GB (2011) Theoretical study of the adsorption of the
butanol isomers in H-ZSM-5. J Phys Chem C 115:8658–8669. https://doi.org/10.1021/
jp111698b
159. Denayer JF, Souverijns W, Jacobs PA et al (1998) High-temperature low-pressure adsorption
of branched C5-C8 alkanes on zeolite beta, ZSM-5, ZSM-22, zeolite Y, and mordenite. J Phys
Chem B 102:4588–4597. https://doi.org/10.1021/jp980674k
160. Olson DH, Haag WO, Borghard WS (2000) Use of water as a probe of zeolitic properties:
interaction of water with HZSM-5. Microporous Mesoporous Mater 35–36:435–446. https://
doi.org/10.1016/S1387-1811(99)00240-1
116
B. Claessens et al.