120. Dubbeldam D, Torres-Knoop A, Walton KS (2013) On the inner workings of Monte Carlo
codes. Mol Simul 39(14–15):1253–1292
121. Shi W, Maginn EJ (2008) Improvement in molecule exchange efficiency in Gibbs ensemble
Monte Carlo: development and implementation of the continuous fractional component move.
J Comput Chem 29(15):2520–2530
122. Shi W, Maginn EJ (2007) Continuous fractional component Monte Carlo: an adaptive biasing
method for open system atomistic simulations. J Chem Theory Comput 3(4):1451–1463
123. Duren T et al (2004) Design of new materials for methane storage. Langmuir 20(7):2683–2689
124. Dubbeldam D et al (2016) RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials. Mol Simul 42(2):81–101
125. Smith WR, Triska B (1994) The reaction ensemble method for the computer-simulation of
chemical and phase-equilibria. 1. Theory and basic examples. J Chem Phys 100(4):3019–3027
126. Matito-Martos I et al (2019) Improving ammonia production using zeolites. J Phys Chem C
123(30):18475–18481
127. Matito-Martos I et al (2018) Adsorption equilibrium of nitrogen dioxide in porous materials.
Phys Chem Chem Phys 20(6):4189–4199
128. van Erp TS et al (2010) Effective Monte Carlo scheme for multicomponent gas adsorption and
enantioselectivity in nanoporous materials. J Phys Chem Lett 1(14):2154–2158
129. van Erp TS et al (2010) On the application of chiral amplification via adsorption. Chem Eng
Sci 65(24):6478–6485
130. Bueno-Perez R et al (2014) Enantioselective adsorption of ibuprofen and lysine in metalorganic frameworks. Chem Commun 50(74):10849–10852
131. Yan Z et al (2019) All-silica zeolites screening for capture of toxic gases from molecular
simulation. Chin J Chem Eng 27(1):174–181
132. Sun W et al (2014) Computational screening of porous metal-organic frameworks and zeolites
for the removal of SO2 and NOx from flue gases. AICHE J 60(6):2314–2323
133. Perez-Carbajo J et al (2018) Zeolites for CO2-CO-O-2 separation to obtain CO2-neutral fuels.
ACS Appl Mater Interfaces 10(24):20512–20520
134. Krishna R, van Baten JM (2010) In silico screening of zeolite membranes for CO2 capture. J
Membr Sci 360(1–2):323–333
135. Krishna R, van Baten JM (2007) Using molecular simulations for screening of zeolites for
separation of CO2/CH4 mixtures. Chem Eng J 133(1–3):121–131
136. Krishna R, van Baten JM (2007) Screening of zeolite adsorbents for separation of hexane
isomers: a molecular simulation study. Sep Purif Technol 55(2):246–255
137. Kim J et al (2012) Large-scale computational screening of zeolites for ethane/ethene separation. Langmuir 28(32):11923–11928
138. Kim J et al (2013) Large-scale screening of zeolite structures for CO2 membrane separations. J
Am Chem Soc 135(20):7545–7552
139. Perez-Carbajo J et al (2019) Molecular sieves for the separation of hydrogen isotopes. ACS
Appl Mater Interfaces 11(20):18833–18840
140. Giraudet M et al (2018) D-2/H-2 adsorption selectivity on FAU zeolites at 77.4 K: influence of
Si/Al ratio and cationic composition. Microporous Mesoporous Mater 270:211–219
141. Yashonath S, Ghorai PK (2008) Diffusion in nanoporous phases: size dependence and
levitation effect. J Phys Chem B 112(3):665–686
142. Sholl DS (2006) Understanding macroscopic diffusion of adsorbed molecules in crystalline
nanoporous materials via atomistic simulations. Acc Chem Res 39(6):403–411
143. Beerdsen E, Dubbeldam D, Smit B (2006) Loading dependence of the diffusion coefficient of
methane in nanoporous materials. J Phys Chem B 110(45):22754–22772
144. Auerbach SM (2000) Theory and simulation of jump dynamics, diffusion and phase equilibrium in nanopores. Int Rev Phys Chem 19(2):155–198
145. Snurr RQ, Karger J (1997) Molecular simulations and NMR measurements of binary diffusion
in zeolites. J Phys Chem B 101(33):6469–6473
80
J. J. Gutiérrez-Sevillano and S. Calero
codes. Mol Simul 39(14–15):1253–1292
121. Shi W, Maginn EJ (2008) Improvement in molecule exchange efficiency in Gibbs ensemble
Monte Carlo: development and implementation of the continuous fractional component move.
J Comput Chem 29(15):2520–2530
122. Shi W, Maginn EJ (2007) Continuous fractional component Monte Carlo: an adaptive biasing
method for open system atomistic simulations. J Chem Theory Comput 3(4):1451–1463
123. Duren T et al (2004) Design of new materials for methane storage. Langmuir 20(7):2683–2689
124. Dubbeldam D et al (2016) RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials. Mol Simul 42(2):81–101
125. Smith WR, Triska B (1994) The reaction ensemble method for the computer-simulation of
chemical and phase-equilibria. 1. Theory and basic examples. J Chem Phys 100(4):3019–3027
126. Matito-Martos I et al (2019) Improving ammonia production using zeolites. J Phys Chem C
123(30):18475–18481
127. Matito-Martos I et al (2018) Adsorption equilibrium of nitrogen dioxide in porous materials.
Phys Chem Chem Phys 20(6):4189–4199
128. van Erp TS et al (2010) Effective Monte Carlo scheme for multicomponent gas adsorption and
enantioselectivity in nanoporous materials. J Phys Chem Lett 1(14):2154–2158
129. van Erp TS et al (2010) On the application of chiral amplification via adsorption. Chem Eng
Sci 65(24):6478–6485
130. Bueno-Perez R et al (2014) Enantioselective adsorption of ibuprofen and lysine in metalorganic frameworks. Chem Commun 50(74):10849–10852
131. Yan Z et al (2019) All-silica zeolites screening for capture of toxic gases from molecular
simulation. Chin J Chem Eng 27(1):174–181
132. Sun W et al (2014) Computational screening of porous metal-organic frameworks and zeolites
for the removal of SO2 and NOx from flue gases. AICHE J 60(6):2314–2323
133. Perez-Carbajo J et al (2018) Zeolites for CO2-CO-O-2 separation to obtain CO2-neutral fuels.
ACS Appl Mater Interfaces 10(24):20512–20520
134. Krishna R, van Baten JM (2010) In silico screening of zeolite membranes for CO2 capture. J
Membr Sci 360(1–2):323–333
135. Krishna R, van Baten JM (2007) Using molecular simulations for screening of zeolites for
separation of CO2/CH4 mixtures. Chem Eng J 133(1–3):121–131
136. Krishna R, van Baten JM (2007) Screening of zeolite adsorbents for separation of hexane
isomers: a molecular simulation study. Sep Purif Technol 55(2):246–255
137. Kim J et al (2012) Large-scale computational screening of zeolites for ethane/ethene separation. Langmuir 28(32):11923–11928
138. Kim J et al (2013) Large-scale screening of zeolite structures for CO2 membrane separations. J
Am Chem Soc 135(20):7545–7552
139. Perez-Carbajo J et al (2019) Molecular sieves for the separation of hydrogen isotopes. ACS
Appl Mater Interfaces 11(20):18833–18840
140. Giraudet M et al (2018) D-2/H-2 adsorption selectivity on FAU zeolites at 77.4 K: influence of
Si/Al ratio and cationic composition. Microporous Mesoporous Mater 270:211–219
141. Yashonath S, Ghorai PK (2008) Diffusion in nanoporous phases: size dependence and
levitation effect. J Phys Chem B 112(3):665–686
142. Sholl DS (2006) Understanding macroscopic diffusion of adsorbed molecules in crystalline
nanoporous materials via atomistic simulations. Acc Chem Res 39(6):403–411
143. Beerdsen E, Dubbeldam D, Smit B (2006) Loading dependence of the diffusion coefficient of
methane in nanoporous materials. J Phys Chem B 110(45):22754–22772
144. Auerbach SM (2000) Theory and simulation of jump dynamics, diffusion and phase equilibrium in nanopores. Int Rev Phys Chem 19(2):155–198
145. Snurr RQ, Karger J (1997) Molecular simulations and NMR measurements of binary diffusion
in zeolites. J Phys Chem B 101(33):6469–6473
80
J. J. Gutiérrez-Sevillano and S. Calero