https://doi.org/10.1140/epjst/e2009-01172-9
Concurrent coupling between a particle simulation and a continuum description
Institut für Theoretische Physik, Georg-August-Universität, 37077 Göttingen, Germany
Corresponding author: mmueller@theorie.physik.uni-goettingen.de
We introduce a numerical scheme that concurrently couples a particle simulation of a multi-component polymer melt to
a continuum description. We use a soft, coarse-grained model in the particle simulation and a time-dependent Ginzburg-Landau approach for the
continuum description. The coupling between the particle coordinates and the order-parameter field, m, allows us to estimate the
parameters the free-energy functional, 
,
of the Ginzburg-Landau approach and it makes the particle model follow the time-evolution of the order-parameter field. The
algorithm exploits the time-scale separation between the fast kinetics of the order-parameter field and the slow temporal variations
of the parameters of the free-energy functional. A detailed analysis is presented for the spinodal decomposition of a binary polymer
blend based on the Random-Phase Approximation and Monte-Carlo simulations.
© EDP Sciences, Springer-Verlag, 2009
