How Molecular Modelling Tools Can Help …
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163. Kumar G, Kundu M (2012) Solubility of CO 2 in Aqueous Blends of (N-Methyl-2ethanolamine + N-Methyl-diethanolamine) and (N-Methyl-2-ethanolamine + 2-Amino-2methyl-1-propanol). J Chem Eng Data 57(11):3203–3209
164. Rayer AV, Sumon KZ, Sema T, Henni A, Idem RO, Tontiwachwuthikul P (2012) Part 5c:
solvent chemistry: solubility of CO 2 in reactive solvents for post-combustion CO 2 . Carbon
Manage 3(5):467–484
165. Mac Dowell N, Samsatli NJ, Shah N (2013) Dynamic modelling and analysis of an aminebased post-combustion CO 2 capture absorption column. Int J Greenhouse Gas Control
12:247–258
166. Oexmann J, Kather A (2010) Minimising the regeneration heat duty of post-combustion CO 2
capture by wet chemical absorption: the misguided focus on low heat of absorption solvents.
Int J Greenhouse Gas Control 4(1):36–43
167. Kim H, Hwang SJ, Lee KS (2015) Novel shortcut estimation method for regeneration
energy of amine solvents in an absorption-based carbon capture process. Environ Sci Technol
49(3):1478–1485
168. Soltani SM, Fennell PS, Mac DN (2017) A parametric study of CO 2 capture from gas-fired
power plants using monoethanolamine (MEA). Int J Greenhouse Gas Control 63:321–328
169. Kim H, Lee KS (2016) Design guidance for an energy-thrift absorption process for carbon
capture: analysis of thermal energy consumption for a conventional process configuration. Int
J Greenhouse Gas Control 47:291–302
170. Kim H, Lee KS (2017) Energy analysis of an absorption-based CO 2 capture process. Int J
Greenhouse Gas Control 56:250–260
171. Boot-Handford ME, Abanades JC, Anthony EJ, Blunt MJ, Brandani S, Mac Dowell N et al
(2014) Carbon capture and storage update. Energy Environ Sci 7(1):130–189
172. Bahamon D, Alkhatib III, Alkhatib N, Builes S, Sinnokrot M, Vega LF (2020) A comparative assessment of emerging solvents and adsorbents for mitigating CO 2 emissions from the
industrial sector by using molecular modelling tools. Front Energy Res 8:165
173. Li J-R, Ma Y, McCarthy MC, Sculley J, Yu J, Jeong H-K, Balbuena PB, Zhou H-C (2011)
Carbon dioxide capture-related gas adsorption and separation in metal-organic frameworks.
Coord Chem Rev 255(15):1791–1823
174. Prats H, Bahamon D, Giménez X, Gamallo P, Sayós R (2017) Computational simulation study
of the influence of faujasite Si/Al ratio on CO 2 capture by temperature swing adsorption. J
CO 2 Util 21:261–269
175. Férey G (2008) Hybrid porous solids: past, present, future. Chem Soc Rev 37(1):191–214
176. Krishna R, Long JR (2011) Screening metal-organic frameworks by analysis of transient
breakthrough of gas mixtures in a fixed bed adsorber. J Phys Chem C 115(26):12941–12950
177. Ding L, Yazaydin AÖ (2012) How well do metal-organic frameworks tolerate flue gas
impurities? J Phys Chem C 116(43):22987–22991
178. Tan K, Zuluaga S, Wang H, Canepa P, Soliman K, Cure J et al (2017) Interaction of acid gases
SO 2 and NO 2 with coordinatively unsaturated metal organic frameworks: M-MOF-74 (M =
Zn, Mg, Ni, Co). Chem Mater 29(10):4227–4235
179. Yu J, Ma Y, Balbuena PB (2012) Evaluation of the impact of H 2 O, O 2 , and SO 2 on
postcombustion CO 2 capture in metal-organic frameworks. Langmuir 28(21):8064–8071
180. Bahamon D, Vega LF (2017) Pharmaceutical removal from water effluents by adsorption on
activated carbons: a Monte Carlo simulation study. Langmuir 33(42):11146–11155
181. Bahamon D, Díaz-Márquez A, Gamallo P, Vega LF (2018) Energetic evaluation of swing
adsorption processes for CO 2 capture in selected MOFs and zeolites: effect of impurities.
Chem Eng J 342:458–473
182. Builes S, López-Aranguren P, Fraile J, Vega LF, Domingo C (2015) Analysis of CO 2
Adsorption in amine-functionalized porous silicas by molecular simulations. Energy Fuels
29(6):3855–3862
183. López-Aranguren P, Builes S, Fraile J, Vega LF, Domingo C (2014) Understanding the performance of new amine-functionalized mesoporous silica materials for CO 2 adsorption. Ind Eng
Chem Res 53(40):15611–15619
219
163. Kumar G, Kundu M (2012) Solubility of CO 2 in Aqueous Blends of (N-Methyl-2ethanolamine + N-Methyl-diethanolamine) and (N-Methyl-2-ethanolamine + 2-Amino-2methyl-1-propanol). J Chem Eng Data 57(11):3203–3209
164. Rayer AV, Sumon KZ, Sema T, Henni A, Idem RO, Tontiwachwuthikul P (2012) Part 5c:
solvent chemistry: solubility of CO 2 in reactive solvents for post-combustion CO 2 . Carbon
Manage 3(5):467–484
165. Mac Dowell N, Samsatli NJ, Shah N (2013) Dynamic modelling and analysis of an aminebased post-combustion CO 2 capture absorption column. Int J Greenhouse Gas Control
12:247–258
166. Oexmann J, Kather A (2010) Minimising the regeneration heat duty of post-combustion CO 2
capture by wet chemical absorption: the misguided focus on low heat of absorption solvents.
Int J Greenhouse Gas Control 4(1):36–43
167. Kim H, Hwang SJ, Lee KS (2015) Novel shortcut estimation method for regeneration
energy of amine solvents in an absorption-based carbon capture process. Environ Sci Technol
49(3):1478–1485
168. Soltani SM, Fennell PS, Mac DN (2017) A parametric study of CO 2 capture from gas-fired
power plants using monoethanolamine (MEA). Int J Greenhouse Gas Control 63:321–328
169. Kim H, Lee KS (2016) Design guidance for an energy-thrift absorption process for carbon
capture: analysis of thermal energy consumption for a conventional process configuration. Int
J Greenhouse Gas Control 47:291–302
170. Kim H, Lee KS (2017) Energy analysis of an absorption-based CO 2 capture process. Int J
Greenhouse Gas Control 56:250–260
171. Boot-Handford ME, Abanades JC, Anthony EJ, Blunt MJ, Brandani S, Mac Dowell N et al
(2014) Carbon capture and storage update. Energy Environ Sci 7(1):130–189
172. Bahamon D, Alkhatib III, Alkhatib N, Builes S, Sinnokrot M, Vega LF (2020) A comparative assessment of emerging solvents and adsorbents for mitigating CO 2 emissions from the
industrial sector by using molecular modelling tools. Front Energy Res 8:165
173. Li J-R, Ma Y, McCarthy MC, Sculley J, Yu J, Jeong H-K, Balbuena PB, Zhou H-C (2011)
Carbon dioxide capture-related gas adsorption and separation in metal-organic frameworks.
Coord Chem Rev 255(15):1791–1823
174. Prats H, Bahamon D, Giménez X, Gamallo P, Sayós R (2017) Computational simulation study
of the influence of faujasite Si/Al ratio on CO 2 capture by temperature swing adsorption. J
CO 2 Util 21:261–269
175. Férey G (2008) Hybrid porous solids: past, present, future. Chem Soc Rev 37(1):191–214
176. Krishna R, Long JR (2011) Screening metal-organic frameworks by analysis of transient
breakthrough of gas mixtures in a fixed bed adsorber. J Phys Chem C 115(26):12941–12950
177. Ding L, Yazaydin AÖ (2012) How well do metal-organic frameworks tolerate flue gas
impurities? J Phys Chem C 116(43):22987–22991
178. Tan K, Zuluaga S, Wang H, Canepa P, Soliman K, Cure J et al (2017) Interaction of acid gases
SO 2 and NO 2 with coordinatively unsaturated metal organic frameworks: M-MOF-74 (M =
Zn, Mg, Ni, Co). Chem Mater 29(10):4227–4235
179. Yu J, Ma Y, Balbuena PB (2012) Evaluation of the impact of H 2 O, O 2 , and SO 2 on
postcombustion CO 2 capture in metal-organic frameworks. Langmuir 28(21):8064–8071
180. Bahamon D, Vega LF (2017) Pharmaceutical removal from water effluents by adsorption on
activated carbons: a Monte Carlo simulation study. Langmuir 33(42):11146–11155
181. Bahamon D, Díaz-Márquez A, Gamallo P, Vega LF (2018) Energetic evaluation of swing
adsorption processes for CO 2 capture in selected MOFs and zeolites: effect of impurities.
Chem Eng J 342:458–473
182. Builes S, López-Aranguren P, Fraile J, Vega LF, Domingo C (2015) Analysis of CO 2
Adsorption in amine-functionalized porous silicas by molecular simulations. Energy Fuels
29(6):3855–3862
183. López-Aranguren P, Builes S, Fraile J, Vega LF, Domingo C (2014) Understanding the performance of new amine-functionalized mesoporous silica materials for CO 2 adsorption. Ind Eng
Chem Res 53(40):15611–15619