Two-component desorption from anisotropic pore networks

Bräuer, Peter; Brzank, Andreas; Kärger, Jörg

doi:10.1063/1.2161216

Cited by 4 publications

(2 citation statements)

References 31 publications

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“…The DMC simulations were performed using a procedure similar to that described previously (Bräuer et al, 2006) with the main difference that now all sites between the crossing points are omitted, i.e., all lattice points are crossing points. We consider a square lattice of n × n sites having lattice spacing λ, with n = 30 and λ = 2.03 nm in the x-direction and 1.19 nm in the y-direction.…”

Section: Dmc Simulationsmentioning

confidence: 99%

Guest-specific diffusion anisotropy in nanoporous materials: Molecular dynamics and dynamic Monte Carlo simulations

et al. 2006

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For anisotropic nanoporous materials, guest diffusion is often reflected by a diffusion tensor rather than a scalar diffusion coefficient. Moreover, the resulting diffusion anisotropy may notably differ for different guest molecules. As a particular class of such systems, we consider an array of two types of channels, mutually intersecting each other, where the rates of diffusion in the different directions depend on the nature of the guest molecules. The simultaneous adsorption of two types of guest molecules is considered, as in technical applications of porous materials such as catalysis. A case study is presented in which atomistic molecular dynamics (MD) and coarse-grained dynamic Monte Carlo (DMC) simulations are compared and shown to yield qualitatively similar results for non-steady-state diffusion. The two techniques are complementary. MD simulations are able to predict the details of molecular propagation over distances of a few unit cells, whereas the evolution of sorption profiles over distances comparable with entire crystallites can be studied with DMC simulations. Consideration of these longer length and time scales is necessary for applications of such systems in chemical separations and heterogeneous catalysis.

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Section: Dmc Simulationsmentioning

confidence: 99%

Guest-specific diffusion anisotropy in nanoporous materials: Molecular dynamics and dynamic Monte Carlo simulations

et al. 2006

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“…Thus, the idea of reactivity enhancement by "molecular traffic control" [57,58] has meanwhile also become an interesting subject of fundamental physical research [59][60][61][62]. Obviously, the output of the desired components in heterogeneous catalysis can never be faster than allowed by the speed of transportation of the involved components within the catalyst particles.…”

Section: Correlated Diffusion Anisotropymentioning

confidence: 99%