Dresden 2011 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 26: Polymer Dynamics
CPP 26.3: Vortrag
Mittwoch, 16. März 2011, 11:00–11:15, ZEU 160
Coarse-grained modelling of the spreading of droplets on reactive substrates — •Murat Mulayim and Marcus Muller — Institut für Theoretische Physik, Georg-August-Universität, Göttingen, Germany
We study, by molecular simulation, the statics and dynamics of chemically driven running polymer droplets. The polymer melt is composed of 10-bead chains and described with coarse-grained potentials that retains the main properties of the chains. The substrate is modelled by two layers of a FCC lattice, having density ρs=2σ−3. The temperature was held constant with a Dissipative Particle Dynamics thermostat that locally conserves momentum and thus leads to hydrodynamic behaviour on long time and length scales. A self-produced wettability is gradient generated under the droplet via changing the type of substrate atoms depending on their spatial position and with a pre-defined probability. Parameters (reaction rate) for observing running polymer droplets in MD simulations are identified and the velocity profile and dissipation mechanisms in the quasi steady-state is presented.