Predicting and triggering long jumps and sticks in molecular diffusion

Date

Jun 13, 2014

Time

9:15 AM - 10:45 AM

Speaker

Sarah Hallerberg

Affiliation

MPIDS Göttingen

Language

en

Main Topic

Physik

Other Topics

Physik

Host

CIDNET14 seminar talk

Description

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.

Last modified: Jun 13, 2014, 9:52:44 AM