Change search
ReferencesLink to record
Permanent link

Direct link
Understanding and controlling regime switching in molecular diffusion
Stockholm University, Faculty of Science, Department of Physics. Radboud University Nijmegen, Netherlands .
2014 (English)In: Physical Review E. Statistical, Nonlinear, and Soft Matter Physics, ISSN 1539-3755, E-ISSN 1550-2376, Vol. 90, no 6, 062901- p.Article in journal (Refereed) Published
Abstract [en]

Diffusion can be strongly affected by ballistic flights (long jumps) as well as long-lived sticking trajectories (long sticks). Using statistical inference techniques in the spirit of Granger causality, we investigate the appearance of long jumps and sticks in molecular-dynamics simulations of diffusion in a prototype system, a benzene molecule on a graphite substrate. We find that specific fluctuations in certain, but not all, internal degrees of freedom of the molecule can be linked to either long jumps or sticks. Furthermore, by changing the prevalence of these predictors with an outside influence, the diffusion of the molecule can be controlled. The approach presented in this proof of concept study is very generic and can be applied to larger and more complex molecules. Additionally, the predictor variables can be chosen in a general way so as to be accessible in experiments, making the method feasible for control of diffusion in applications. Our results also demonstrate that data-mining techniques can be used to investigate the phase-space structure of high-dimensional nonlinear dynamical systems.

Place, publisher, year, edition, pages
2014. Vol. 90, no 6, 062901- p.
National Category
Physical Sciences
URN: urn:nbn:se:su:diva-112909DOI: 10.1103/PhysRevE.90.062901ISI: 000346610900018OAI: diva2:782713


Available from: 2015-01-22 Created: 2015-01-19 Last updated: 2015-01-22Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
de Wijn, Astrid S.
By organisation
Department of Physics
In the same journal
Physical Review E. Statistical, Nonlinear, and Soft Matter Physics
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 12 hits
ReferencesLink to record
Permanent link

Direct link