References
1. Zhang YJ et al (2019) Computational screening of zeolites for C3H7Cl/C3H5Cl separation
and a conformation based separation mechanism. Chem Eng Sci 203:212–219
2. Xiao YH, Zhou MX, He GH (2019) Equilibrium and diffusion of CO2 adsorption on microMesoporous NaX/MCM-41 via molecular simulation. Ind Eng Chem Res 58
(31):14380–14388
3. Valencia-Ortega M, Fuentes-Azcatl R, Dominguez H (2019) Carbon dioxide adsorption on a
modified zeolite with sodium dodecyl sulfate surfactants: a molecular dynamics study. J Mol
Graph Model 92:243–248
4. Salazar JM et al (2019) Quantum effects on the diffusivity of hydrogen isotopes in zeolites. J
Phys Chem C 123(38):23455–23463
5. Hyla AS et al (2019) Significant temperature dependence of the isosteric heats of adsorption of
gases in zeolites demonstrated by experiments and molecular simulations. J Phys Chem C 123
(33):20405–20412
6. Fu H et al (2019) Investigation on adsorption and separation behavior of propane/propene
mixtures in zeolites. J Nanosci Nanotechnol 19(12):7679–7688
7. Perez-Carbajo J et al (2018) Diffusion patterns in zeolite MFI: the cation effect. J Phys Chem C
122(51):29274–29284
8. Martin-Calvo A et al (2018) Identifying zeolite topologies for storage and release of hydrogen.
J Phys Chem C 122(23):12485–12493
9. Krishna R, van Baten JM (2018) Investigating the non-idealities in adsorption of CO2-bearing
mixtures in cation-exchanged zeolites. Sep Purif Technol 206:208–217
10. Bueno-Perez R et al (2018) Influence of flexibility on the separation of chiral isomers in
STW-type zeolite. Chem Eur J 24(16):4121–4132
11. Luna-Triguero A, Gomez-Alvarez P, Calero S (2017) Adsorptive process design for the
separation of hexane isomers using zeolites. Phys Chem Chem Phys 19(7):5037–5042
12. Slawek A et al (2016) Adsorption of n-alkanes in MFI and MEL: quasi-equilibrated
thermodesorption combined with molecular simulations. J Phys Chem C 120
(44):25338–25350
13. Jose Gutierrez-Sevillano J et al (2016) Critical role of dynamic flexibility in Ge-containing
zeolites: impact on diffusion. Chem Eur J 22(29):10036–10043
14. Gomez-Alvarez P, Calero S (2016) Highly selective zeolite topologies for flue gas separation.
Chem Eur J 22(52):18705–18708
15. Matito-Martos I et al (2015) Zeolites for the selective adsorption of sulfur hexafluoride. Phys
Chem Chem Phys 17(27):18121–18130
16. Hefti M et al (2015) Adsorption equilibrium of binary mixtures of carbon dioxide and nitrogen
on zeolites ZSM-5 and 13X. Microporous Mesoporous Mater 215:215–228
17. Calero S, Gomez-Alvarez P (2015) On the performance of FAU and MFI zeolites for the
adsorptive removal of a series of volatile organic compounds from air using molecular
simulation. Phys Chem Chem Phys 17(39):26451–26455
18. Bueno-Perez R et al (2015) Enantioselective adsorption in zeolites and metal-organic frameworks. Abstr Pap Am Chem Soc 249
19. Balestra SRG et al (2015) Understanding Nanopore window distortions in the reversible
molecular valve zeolite RHO. Chem Mater 27(16):5657–5667
20. Matito-Martos I et al (2014) Zeolite screening for the separation of gas mixtures containing
SO2, CO2 and CO. Phys Chem Chem Phys 16(37):19884–19893
21. Martin-Calvo A et al (2013) Adsorption of polar enantiomers in achiral zeolites. J Phys Chem
C 117(3):1524–1530
22. Deeg KS et al (2013) Insights on the molecular mechanisms of hydrogen adsorption in
zeolites. J Phys Chem C 117(27):14374–14380
23. Balestra SRG et al (2013) Simulation study of structural changes in zeolite RHO. J Phys Chem
C 117(22):11592–11599
Computational Approaches to Zeolite-Based Adsorption Processes
75
1. Zhang YJ et al (2019) Computational screening of zeolites for C3H7Cl/C3H5Cl separation
and a conformation based separation mechanism. Chem Eng Sci 203:212–219
2. Xiao YH, Zhou MX, He GH (2019) Equilibrium and diffusion of CO2 adsorption on microMesoporous NaX/MCM-41 via molecular simulation. Ind Eng Chem Res 58
(31):14380–14388
3. Valencia-Ortega M, Fuentes-Azcatl R, Dominguez H (2019) Carbon dioxide adsorption on a
modified zeolite with sodium dodecyl sulfate surfactants: a molecular dynamics study. J Mol
Graph Model 92:243–248
4. Salazar JM et al (2019) Quantum effects on the diffusivity of hydrogen isotopes in zeolites. J
Phys Chem C 123(38):23455–23463
5. Hyla AS et al (2019) Significant temperature dependence of the isosteric heats of adsorption of
gases in zeolites demonstrated by experiments and molecular simulations. J Phys Chem C 123
(33):20405–20412
6. Fu H et al (2019) Investigation on adsorption and separation behavior of propane/propene
mixtures in zeolites. J Nanosci Nanotechnol 19(12):7679–7688
7. Perez-Carbajo J et al (2018) Diffusion patterns in zeolite MFI: the cation effect. J Phys Chem C
122(51):29274–29284
8. Martin-Calvo A et al (2018) Identifying zeolite topologies for storage and release of hydrogen.
J Phys Chem C 122(23):12485–12493
9. Krishna R, van Baten JM (2018) Investigating the non-idealities in adsorption of CO2-bearing
mixtures in cation-exchanged zeolites. Sep Purif Technol 206:208–217
10. Bueno-Perez R et al (2018) Influence of flexibility on the separation of chiral isomers in
STW-type zeolite. Chem Eur J 24(16):4121–4132
11. Luna-Triguero A, Gomez-Alvarez P, Calero S (2017) Adsorptive process design for the
separation of hexane isomers using zeolites. Phys Chem Chem Phys 19(7):5037–5042
12. Slawek A et al (2016) Adsorption of n-alkanes in MFI and MEL: quasi-equilibrated
thermodesorption combined with molecular simulations. J Phys Chem C 120
(44):25338–25350
13. Jose Gutierrez-Sevillano J et al (2016) Critical role of dynamic flexibility in Ge-containing
zeolites: impact on diffusion. Chem Eur J 22(29):10036–10043
14. Gomez-Alvarez P, Calero S (2016) Highly selective zeolite topologies for flue gas separation.
Chem Eur J 22(52):18705–18708
15. Matito-Martos I et al (2015) Zeolites for the selective adsorption of sulfur hexafluoride. Phys
Chem Chem Phys 17(27):18121–18130
16. Hefti M et al (2015) Adsorption equilibrium of binary mixtures of carbon dioxide and nitrogen
on zeolites ZSM-5 and 13X. Microporous Mesoporous Mater 215:215–228
17. Calero S, Gomez-Alvarez P (2015) On the performance of FAU and MFI zeolites for the
adsorptive removal of a series of volatile organic compounds from air using molecular
simulation. Phys Chem Chem Phys 17(39):26451–26455
18. Bueno-Perez R et al (2015) Enantioselective adsorption in zeolites and metal-organic frameworks. Abstr Pap Am Chem Soc 249
19. Balestra SRG et al (2015) Understanding Nanopore window distortions in the reversible
molecular valve zeolite RHO. Chem Mater 27(16):5657–5667
20. Matito-Martos I et al (2014) Zeolite screening for the separation of gas mixtures containing
SO2, CO2 and CO. Phys Chem Chem Phys 16(37):19884–19893
21. Martin-Calvo A et al (2013) Adsorption of polar enantiomers in achiral zeolites. J Phys Chem
C 117(3):1524–1530
22. Deeg KS et al (2013) Insights on the molecular mechanisms of hydrogen adsorption in
zeolites. J Phys Chem C 117(27):14374–14380
23. Balestra SRG et al (2013) Simulation study of structural changes in zeolite RHO. J Phys Chem
C 117(22):11592–11599
Computational Approaches to Zeolite-Based Adsorption Processes
75