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Jakobtorweihen S, Lowe CP, Keil FJ, et al. A novel algorithm to model the influence of host lattice flexibility in molecular dynamics simulations: loading dependence of self-diffusion in carbon nanotubes. J Chem Phys. 2006;124(15):154706doi: 10.1063/1.2185619.
Jakobtorweihen, S., Lowe, C. P., Keil, F. J., & Smit, B. (2006). A novel algorithm to model the influence of host lattice flexibility in molecular dynamics simulations: loading dependence of self-diffusion in carbon nanotubes. The Journal of chemical physics, 124(15), 154706. https://doi.org/10.1063/1.2185619
Jakobtorweihen, S, et al. "A novel algorithm to model the influence of host lattice flexibility in molecular dynamics simulations: loading dependence of self-diffusion in carbon nanotubes." The Journal of chemical physics vol. 124,15 (2006): 154706. doi: https://doi.org/10.1063/1.2185619
Jakobtorweihen S, Lowe CP, Keil FJ, Smit B. A novel algorithm to model the influence of host lattice flexibility in molecular dynamics simulations: loading dependence of self-diffusion in carbon nanotubes. J Chem Phys. 2006 Apr 21;124(15):154706. doi: 10.1063/1.2185619. PMID: 16674250.
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J Chem Phys. 2006 Apr 21;124(15):154706. doi: 10.1063/1.2185619.

A novel algorithm to model the influence of host lattice flexibility in molecular dynamics simulations: loading dependence of self-diffusion in carbon nanotubes.

The Journal of chemical physics

S Jakobtorweihen, C P Lowe, F J Keil, B Smit

Affiliations

  1. Chemical Reaction Engineering, Hamburg University of Technology, Eissendorfer Strasse 38, D-21073 Hamburg, Germany. [email protected]

PMID: 16674250 DOI: 10.1063/1.2185619

Abstract

We describe a novel algorithm that includes the effect of host lattice flexibility into molecular dynamics simulations that use rigid lattices. It uses a Lowe-Andersen thermostat for interface-fluid collisions to take the most important aspects of flexibility into account. The same diffusivities and other properties of the flexible framework system are reproduced at a small fraction of the computational cost of an explicit simulation. We study the influence of flexibility on the self-diffusion of simple gases inside single walled carbon nanotubes. Results are shown for different guest molecules (methane, helium, and sulfur hexafluoride), temperatures, and types of carbon nanotubes. We show, surprisingly, that at low loadings flexibility is always relevant. Notably, it has a crucial influence on the diffusive dynamics of the guest molecules.

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