- AutorIn
- Sven Jakobtorweihen
- Christopher P. Lowe
- Frerich J. Keil
- Berend Smit
- Titel
- Understanding the loading dependence of self-diffusion in carbon nanotubes
- Untertitel
- Understanding the loading dependence of self-diffusion in carbonnanotubes
- Zitierfähige Url:
- https://nbn-resolving.org/urn:nbn:de:bsz:15-qucosa-195333
- Quellenangabe
- Diffusion fundamentals - 2
- Quellenangabe
- Diffusion fundamentals 2 (2005) 20, S. 1
- Erstveröffentlichung
- 2005
- Abstract (EN)
- The influence of loading on the self-diffusion in an isolated single walled carbon nanotube is studied by molecular dynamics simulations. By simulating the carbon nanotube as a flexible framework we demonstrate that the flexibility has a crucial influence on self-diffusion at low loadings [1]. While simulating the nanotube as rigid a remarkable increase of the diffusion coefficient at low loadings is observed [2]. Molecular dynamics simulations of a fully flexible nanotube result in a far less pronounced increase, by a further reduction of the loading the diffusion becomes constant again. To incorporate the influence of the flexible walls in a simulation of a rigid nanotube, we have introduced a Lowe-Andersen thermostat which works on interface-fluid collisions [1]. The reproduction of the results of a flexible carbon nanotube by a rigid nanotube simulation is excellent. With this approach we simulate the loading dependent self-diffusion in carbon nanotubes. The influence of pore width and temperature on self-diffusion is studied. Furthermore, the influence of adsorption strength is investigated by comparing the self-diffusivities of different components. For small pores, in which the molecules cannot pass each other, single-file diffusion is observed under certain conditions.
- Freie Schlagwörter (DE)
- Diffusion, Transport
- Freie Schlagwörter (EN)
- diffusion, transport
- Klassifikation (DDC)
- 530
- Herausgeber (Institution)
- Hamburg University of Technology
- University of Amsterdam
- Ecole Normale Supérieure
- Universität Leipzig
- URN Qucosa
- urn:nbn:de:bsz:15-qucosa-195333
- Veröffentlichungsdatum Qucosa
- 21.01.2016
- Dokumenttyp
- Artikel
- Sprache des Dokumentes
- Englisch