Regensburg 2019 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 51: Modeling and Simulation of Soft Matter II (joint session CPP/DY)
CPP 51.3: Vortrag
Donnerstag, 4. April 2019, 10:15–10:30, H13
Mapping multiple timescales in heterogeneous melts with predictive and adaptive subdomains — •Horacio V Guzman1 and Hideki Kobayashi2 — 1Max Planck Institute For Polymer Research, Ackermannweg 10, 55128 Mainz, Germany — 2Theory Research Interest Group, University of Cambridge Lensfield Road Cambridge
Heterogeneous molecular systems can be modeled by means of advanced simulations methods, as it is done with multiscale concurrent representations and non-equilibrium simulations. Interestingly, the heterogeneity of the mentioned systems has a huge potential to map and span time and length scales beyond fully atomistic simulations, since in most cases a subdomain of the simulation box can be tackled with slowly diffusive regime, while other remains in a faster diffusive regime. From this description, a crucial question arises on how to map those heterogeneous time scales without losing the theoretical speedup planned from the method development perspective. Here, we introduce the heterogeneous time-spatial domain decomposition approach which is a combination of an heterogeneity sensitive spatial domain decomposition with a time evolution average of particles’ diffusion domainwise estimated. Within this approach, we present the theoretically modeled and results in scaling-laws for the force calculation time, while timewise the subdomains with different diffusivity are adapted by means of the number of neighboring shells to a unique frequency of neighbour list updates. We explore the new approach capabilities, by comparing it with the state-of-the-art spatial domain decomposition techniques.