220
L. F. Vega et al.
184. Segarra EI, Glandt ED (1994) Model microporous carbons: microstructure, surface polarity
and gas adsorption. Chem Eng Sci 49(17):2953–2965
185. Queen WL, Hudson MR, Bloch ED, Mason JA, Gonzalez MI, Lee JS et al (2014) Comprehensive study of carbon dioxide adsorption in the metal–organic frameworks M2(dobdc) (M
= Mg, Mn, Fe Co, Ni, Cu, Zn). Chem Sci 5(12):4569–4581
186. Olson DH (1995) The crystal structure of dehydrated NaX. Zeolites 15(5):439–443
187. Mansouri H, Carmona RJ, Gomis-Berenguer A, Souissi-Najar S, Ouederni A, Ania CO (2015)
Competitive adsorption of ibuprofen and amoxicillin mixtures from aqueous solution on
activated carbons. J Colloid Interface Sci 449:252–260
188. Builes S, Vega LF (2012) Understanding CO 2 capture in amine-functionalized MCM-41 by
molecular simulation. J Phys Chem C 116(4):3017–3024
189. Builes S, López-Aranguren P, Fraile J, Vega LF, Domingo C (2012) Alkylsilane-functionalized
microporous and mesoporous materials: molecular simulation and experimental analysis of
gas adsorption. J Phys Chem C 116(18):10150–10161
190. Martin-Calvo A, Gutiérrez-Sevillano JJ, Parra JB, Ania CO, Calero S (2015) Transferable
force fields for adsorption of small gases in zeolites. Phys Chem Chem Phys 17(37):24048–
24055
191. Jorgensen WL, Tirado-Rives J (1988) The OPLS [optimized potentials for liquid simulations]
potential functions for proteins, energy minimizations for crystals of cyclic peptides and
crambin. J Am Chem Soc 110(6):1657–1666
192. Mercado R, Vlaisavljevich B, Lin L-C, Lee K, Lee Y, Mason JA et al (2016) Force field development from periodic density functional theory calculations for gas separation applications
using metal-organic frameworks. J Phys Chem C 120(23):12590–12604
193. Potoff JJ, Siepmann JI (2001) Vapor–liquid equilibria of mixtures containing alkanes, carbon
dioxide, and nitrogen. AIChE J 47(7):1676–1682
194. Abascal JLF, Vega C (2005) A general purpose model for the condensed phases of water:
TIP4P/2005. J Chem Phys 123(23):234505
195. Bae Y-S, Snurr RQ (2011) Development and evaluation of porous materials for carbon dioxide
separation and capture. Angew Chem Int Ed 50(49):11586–11596
196. Chung Y, Na BK, Song HK (1998) Short-cut evaluation of pressure swing adsorption systems.
Comput Chem Eng 22:637–640
197. Samanta A, Zhao A, Shimizu GKH, Sarkar P, Gupta R (2012) Post-combustion CO 2 capture
using solid sorbents: a review. Ind Eng Chem Res 51(4):1438–1463
198. Chaffee AL, Knowles GP, Liang Z, Zhang J, Xiao P, Webley PA (2007) CO 2 capture by
adsorption: materials and process development. Int J Greenhouse Gas Control 1(1):11–18
199. Zhao R, Zhao L, Deng S, Song C, He J, Shao Y et al (2017) A comparative study on CO 2
capture performance of vacuum-pressure swing adsorption and pressure-temperature swing
adsorption based on carbon pump cycle. Energy 137:495–509
L. F. Vega et al.
184. Segarra EI, Glandt ED (1994) Model microporous carbons: microstructure, surface polarity
and gas adsorption. Chem Eng Sci 49(17):2953–2965
185. Queen WL, Hudson MR, Bloch ED, Mason JA, Gonzalez MI, Lee JS et al (2014) Comprehensive study of carbon dioxide adsorption in the metal–organic frameworks M2(dobdc) (M
= Mg, Mn, Fe Co, Ni, Cu, Zn). Chem Sci 5(12):4569–4581
186. Olson DH (1995) The crystal structure of dehydrated NaX. Zeolites 15(5):439–443
187. Mansouri H, Carmona RJ, Gomis-Berenguer A, Souissi-Najar S, Ouederni A, Ania CO (2015)
Competitive adsorption of ibuprofen and amoxicillin mixtures from aqueous solution on
activated carbons. J Colloid Interface Sci 449:252–260
188. Builes S, Vega LF (2012) Understanding CO 2 capture in amine-functionalized MCM-41 by
molecular simulation. J Phys Chem C 116(4):3017–3024
189. Builes S, López-Aranguren P, Fraile J, Vega LF, Domingo C (2012) Alkylsilane-functionalized
microporous and mesoporous materials: molecular simulation and experimental analysis of
gas adsorption. J Phys Chem C 116(18):10150–10161
190. Martin-Calvo A, Gutiérrez-Sevillano JJ, Parra JB, Ania CO, Calero S (2015) Transferable
force fields for adsorption of small gases in zeolites. Phys Chem Chem Phys 17(37):24048–
24055
191. Jorgensen WL, Tirado-Rives J (1988) The OPLS [optimized potentials for liquid simulations]
potential functions for proteins, energy minimizations for crystals of cyclic peptides and
crambin. J Am Chem Soc 110(6):1657–1666
192. Mercado R, Vlaisavljevich B, Lin L-C, Lee K, Lee Y, Mason JA et al (2016) Force field development from periodic density functional theory calculations for gas separation applications
using metal-organic frameworks. J Phys Chem C 120(23):12590–12604
193. Potoff JJ, Siepmann JI (2001) Vapor–liquid equilibria of mixtures containing alkanes, carbon
dioxide, and nitrogen. AIChE J 47(7):1676–1682
194. Abascal JLF, Vega C (2005) A general purpose model for the condensed phases of water:
TIP4P/2005. J Chem Phys 123(23):234505
195. Bae Y-S, Snurr RQ (2011) Development and evaluation of porous materials for carbon dioxide
separation and capture. Angew Chem Int Ed 50(49):11586–11596
196. Chung Y, Na BK, Song HK (1998) Short-cut evaluation of pressure swing adsorption systems.
Comput Chem Eng 22:637–640
197. Samanta A, Zhao A, Shimizu GKH, Sarkar P, Gupta R (2012) Post-combustion CO 2 capture
using solid sorbents: a review. Ind Eng Chem Res 51(4):1438–1463
198. Chaffee AL, Knowles GP, Liang Z, Zhang J, Xiao P, Webley PA (2007) CO 2 capture by
adsorption: materials and process development. Int J Greenhouse Gas Control 1(1):11–18
199. Zhao R, Zhao L, Deng S, Song C, He J, Shao Y et al (2017) A comparative study on CO 2
capture performance of vacuum-pressure swing adsorption and pressure-temperature swing
adsorption based on carbon pump cycle. Energy 137:495–509
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