146. Jost S et al (1998) Diffusion of a mixture of methane and xenon in silicalite: a molecular
dynamics study and pulsed field gradient nuclear magnetic resonance experiments. J Phys
Chem B 102(33):6375–6381
147. Gergidis LN, Theodorou DN (1999) Molecular dynamics simulation of n-butane-methane
mixtures in silicalite. J Phys Chem B 103(17):3380–3390
148. Sholl DS (2000) Predicting single-component permeance through macroscopic zeolite membranes from atomistic simulations. Ind Eng Chem Res 39(10):3737–3746
149. Maginn EJ, Bell AT, Theodorou DN (1993) Transport diffusivity of methane in silicalite from
equilibrium and nonequilibrium simulations. J Phys Chem 97(16):4173–4181
150. Krishna R, van Baten JM (2008) Onsager coefficients for binary mixture diffusion in
nanopores. Chem Eng Sci 63(12):3120–3140
151. Krishna R, van Baten JM (2008) Insights into diffusion of gases in zeolites gained from
molecular dynamics simulations. Microporous Mesoporous Mater 109(1–3):91–108
152. Hoogenboom JP et al (2000) Transport diffusion of argon in AlPO4-5 from equilibrium
molecular dynamics simulations. J Chem Phys 113(16):6875–6881
153. Fritzsche S, Haberlandt R, Karger J (1995) AN MD study on the correlation between transport
diffusion and self-diffusion in zeolites. Zeitschrift Fur Phys Chem Int J Res Phys Chem Chem
Phys 189:211–220
154. Arya G, Chang HC, Maginn EJ (2001) A critical comparison of equilibrium, non-equilibrium
and boundary-driven molecular dynamics techniques for studying transport in microporous
materials. J Chem Phys 115(17):8112–8124
155. Krishna R, van Baten JM (2009) An investigation of the characteristics of Maxwell-Stefan
diffusivities of binary mixtures in silica nanopores. Chem Eng Sci 64(5):870–882
156. Krishna R, van Baten JM (2005) Diffusion of alkane mixtures in zeolites: validating the
Maxwell-Stefan formulation using MD simulations. J Phys Chem B 109(13):6386–6396
157. Krishna R, Baur R (2003) Modelling issues in zeolite based separation processes. Sep Purif
Technol 33(3):213–254
158. Voter AF, Montalenti F, Germann TC (2002) Extending the time scale in atomistic simulation
of materials. Annu Rev Mater Res 32:321–346
159. Bennet CH (1975) Nowick A, Burton J (eds) Diffusion in solids: recent developments.
Academic Press, New York
160. Chandler D (1978) Statistical-mechanics of isomerization dynamics in liquids and transitionstate approximation. J Chem Phys 68(6):2959–2970
161. RuizMontero MJ, Frenkel D, Brey JJ (1997) Efficient schemes to compute diffusive barrier
crossing rates. Mol Phys 90(6):925–941
162. Bolhuis PG, Dellago C, Chandler D (1998) Sampling ensembles of deterministic transition
pathways. Faraday Discuss 110(110):421–436
163. Moroni D, Bolhuis PG, van Erp TS (2004) Rate constants for diffusive processes by partial
path sampling. J Chem Phys 120(9):4055–4065
164. van Erp TS, Moroni D, Bolhuis PG (2003) A novel path sampling method for the calculation
of rate constants. J Chem Phys 118(17):7762–7774
165. Voter AF (1997) Hyperdynamics: accelerated molecular dynamics of infrequent events. Phys
Rev Lett 78(20):3908–3911
166. Voter AF (1998) Parallel replica method for dynamics of infrequent events. Phys Rev B 57
(22):13985–13988
167. Sorensen MR, Voter AF (2000) Temperature-accelerated dynamics for simulation of infrequent events. J Chem Phys 112(21):9599–9606
168. Henkelman G, Jonsson H (2001) Long time scale kinetic Monte Carlo simulations without
lattice approximation and predefined event table. J Chem Phys 115(21):9657–9666
169. Dubbeldam D, Smit B (2003) Computer simulation of incommensurate diffusion in zeolites:
understanding window effects. J Phys Chem B 107(44):12138–12152
170. Dubbeldam D et al (2003) Incommensurate diffusion in confined systems. Phys Rev Lett 90
(24)
Computational Approaches to Zeolite-Based Adsorption Processes
81
dynamics study and pulsed field gradient nuclear magnetic resonance experiments. J Phys
Chem B 102(33):6375–6381
147. Gergidis LN, Theodorou DN (1999) Molecular dynamics simulation of n-butane-methane
mixtures in silicalite. J Phys Chem B 103(17):3380–3390
148. Sholl DS (2000) Predicting single-component permeance through macroscopic zeolite membranes from atomistic simulations. Ind Eng Chem Res 39(10):3737–3746
149. Maginn EJ, Bell AT, Theodorou DN (1993) Transport diffusivity of methane in silicalite from
equilibrium and nonequilibrium simulations. J Phys Chem 97(16):4173–4181
150. Krishna R, van Baten JM (2008) Onsager coefficients for binary mixture diffusion in
nanopores. Chem Eng Sci 63(12):3120–3140
151. Krishna R, van Baten JM (2008) Insights into diffusion of gases in zeolites gained from
molecular dynamics simulations. Microporous Mesoporous Mater 109(1–3):91–108
152. Hoogenboom JP et al (2000) Transport diffusion of argon in AlPO4-5 from equilibrium
molecular dynamics simulations. J Chem Phys 113(16):6875–6881
153. Fritzsche S, Haberlandt R, Karger J (1995) AN MD study on the correlation between transport
diffusion and self-diffusion in zeolites. Zeitschrift Fur Phys Chem Int J Res Phys Chem Chem
Phys 189:211–220
154. Arya G, Chang HC, Maginn EJ (2001) A critical comparison of equilibrium, non-equilibrium
and boundary-driven molecular dynamics techniques for studying transport in microporous
materials. J Chem Phys 115(17):8112–8124
155. Krishna R, van Baten JM (2009) An investigation of the characteristics of Maxwell-Stefan
diffusivities of binary mixtures in silica nanopores. Chem Eng Sci 64(5):870–882
156. Krishna R, van Baten JM (2005) Diffusion of alkane mixtures in zeolites: validating the
Maxwell-Stefan formulation using MD simulations. J Phys Chem B 109(13):6386–6396
157. Krishna R, Baur R (2003) Modelling issues in zeolite based separation processes. Sep Purif
Technol 33(3):213–254
158. Voter AF, Montalenti F, Germann TC (2002) Extending the time scale in atomistic simulation
of materials. Annu Rev Mater Res 32:321–346
159. Bennet CH (1975) Nowick A, Burton J (eds) Diffusion in solids: recent developments.
Academic Press, New York
160. Chandler D (1978) Statistical-mechanics of isomerization dynamics in liquids and transitionstate approximation. J Chem Phys 68(6):2959–2970
161. RuizMontero MJ, Frenkel D, Brey JJ (1997) Efficient schemes to compute diffusive barrier
crossing rates. Mol Phys 90(6):925–941
162. Bolhuis PG, Dellago C, Chandler D (1998) Sampling ensembles of deterministic transition
pathways. Faraday Discuss 110(110):421–436
163. Moroni D, Bolhuis PG, van Erp TS (2004) Rate constants for diffusive processes by partial
path sampling. J Chem Phys 120(9):4055–4065
164. van Erp TS, Moroni D, Bolhuis PG (2003) A novel path sampling method for the calculation
of rate constants. J Chem Phys 118(17):7762–7774
165. Voter AF (1997) Hyperdynamics: accelerated molecular dynamics of infrequent events. Phys
Rev Lett 78(20):3908–3911
166. Voter AF (1998) Parallel replica method for dynamics of infrequent events. Phys Rev B 57
(22):13985–13988
167. Sorensen MR, Voter AF (2000) Temperature-accelerated dynamics for simulation of infrequent events. J Chem Phys 112(21):9599–9606
168. Henkelman G, Jonsson H (2001) Long time scale kinetic Monte Carlo simulations without
lattice approximation and predefined event table. J Chem Phys 115(21):9657–9666
169. Dubbeldam D, Smit B (2003) Computer simulation of incommensurate diffusion in zeolites:
understanding window effects. J Phys Chem B 107(44):12138–12152
170. Dubbeldam D et al (2003) Incommensurate diffusion in confined systems. Phys Rev Lett 90
(24)
Computational Approaches to Zeolite-Based Adsorption Processes
81