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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 22: Polymer Networks and Dynamics II: Structure and Dynamics

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 [1]. 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.

[1] M. Langenberg and M. Müller, EMC: A monte carlo scheme with energyconservation, EPL 114, 20001 (2016).