Molecular dynamics (MD) simulations of argon in silicalite were performed in order to study the transition from the deterministic motion at short times to the random motion at long times. A characteristic length λ (time τ) is associated with this change in dynamics. At a temperature T=229(14) K, we find λ=0.45(8) Å [τ=0.21(6) ps]. A detailed analysis of the trajectories shows that the optimal choice for the elementary time step Δt in MD is slightly below τ. Little is gained by decreasing Δt as two trajectories with almost identical initial conditions diverge exponentially fast with time. A MD algorithm with variable Δt is proposed and used to show that the size of the zeolite channels and cavities influences how the asymptotic Gaussian random process is reached.
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15 January 1993
Research Article|
January 15 1993
Molecular dynamics simulations in zeolites: From deterministic to random motion
S. El Amrani;
S. El Amrani
Institut de Recherches sur la Catalyse, 2 Avenue Albert Einstein, 69626 Villeurbanne Cedex, France
Laboratoire de Chimie Théorique, Ecole Normale Supérieure, 46 allée d’Italie, 69364 Lyon Cedex 07, France
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M. Kolb
M. Kolb
Institut de Recherches sur la Catalyse, 2 Avenue Albert Einstein, 69626 Villeurbanne Cedex, France
Laboratoire de Chimie Théorique, Ecole Normale Supérieure, 46 allée d’Italie, 69364 Lyon Cedex 07, France
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J. Chem. Phys. 98, 1509–1513 (1993)
Article history
Received:
December 17 1991
Accepted:
September 28 1992
Citation
S. El Amrani, M. Kolb; Molecular dynamics simulations in zeolites: From deterministic to random motion. J. Chem. Phys. 15 January 1993; 98 (2): 1509–1513. https://doi.org/10.1063/1.464315
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