Dresden 2011 – scientific programme

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MO: Fachverband Molekülphysik

MO 5: Collisions, Energy Transfer

MO 5.6: Talk

Monday, March 14, 2011, 15:45–16:00, MER 02

Molecular fluids under thermal gradient — •Frank Römer and Fernando Bresme — Chemical Physics Section, Department of Chemistry, Imperial College London, London SW7 2AZ, United Kingdom

Non equilibrium phenomena play an important role in many processes of relevance in chemistry, biology, physics as well as in material science. Chemical reactions in small compartments (e.g. lab-on-a-chip devices) can result in large thermal gradients.

We have performed non-equilibrium molecular dynamics (NEMD) simulations to study the different contributions to the heat conduction and the influence of the thermal gradient on the non equilibrium response of molecular fluids. We show that anisotropic molecules adopt a preferred orientation with respect to the thermal gradient. We illustrate this notion with diatomic molecules modelled using two Lennard Jones (LJ) sites, so called two centre LJ models (2CLJ), connected by a flexible bond. Using this model we investigate the mechanism of heat transport and the molecular alignment with the temperature gradient as a function of the molecule interaction parameters.