Dresden 2017 – wissenschaftliches Programm
CPP 22.9: Vortrag
Dienstag, 21. März 2017, 12:00–12:15, ZEU 250
EMC: A monte carlo scheme with energyconservation applied to a soft, coarse-grained model of polymers — •Marcel Langenberg — Institut für Theoretische Physik, Georg-August-Universität Göttingen, Deutschland
Coarse-graining reduces the number of degrees of freedom (DoF) and the integrated out DoF gives rise to friction and noise and the coarse-grained beads are endowed with an internal energy. We derive the universal form of the internal energy-entropy relation in the limit of large molecular weight. Motivated by the idea of eDPD we developed an energy Monte-Carlo scheme, which locally conserves energy and momentum and does not suffer from discretization errors . This simulation technique allows us to study thermal transport in diblock copolymer nanocomposites. Our coarse-grained model captures the difference between inter- and intramolecular transport and can address large Lewis numbers, which are characteristic for polymers. We investigate the Kapitza resistance of interfaces and study its dependence on the molecular architecture.
 M. Langenberg and M. Müller, EMC: A monte carlo scheme with energyconservation, EPL 114, 20001 (2016).