title: Bottom-up coarse-graining of a simple graphene model: the blob picture.
abstract: The coarse-graining of a simple all-atom 2D microscopic model of graphene, in terms of "blobs" described by center of mass variables, is presented. The equations of motion of the coarse-grained variables take the form of dissipative particle dynamics (DPD). The coarse-grained conservative forces and the friction of the DPD model are obtained via a bottom-up procedure from molecular dynamics (MD) simulations. The separation of timescales for blobs of 24 and 96 carbon atoms is sufficiently pronounced for the Markovian assumption, inherent to the DPD model, to provide satisfactory results. In particular, the MD velocity autocorrelation function of the blobs is well reproduced by the DPD model, provided that the effect of friction and noise is taken into account. However, DPD cross-correlations between neighbor blobs show appreciable discrepancies with respect to the MD results. Possible extensions to mend these discrepancies are briefly outlined.
authors.affiliation: Laboratory for Simulation, Department of Microsystems Engineering (IMTEK), University of Freiburg, Georges-Köhler-Allee 103, 79110 Freiburg, Germany. david.kauzlaric@frias.uni-freiburg.de
authors.forename: David
authors.initials: D
authors.lastname: Kauzlarić
authors.forename: Julia T
authors.initials: JT
authors.lastname: Meier
authors.forename: Pep
authors.initials: P
authors.lastname: Español
authors.forename: Sauro
authors.initials: S
authors.lastname: Succi
authors.forename: Andreas
authors.initials: A
authors.lastname: Greiner
authors.forename: Jan G
authors.initials: JG
authors.lastname: Korvink
mesh_terms: D006108:Graphite / Q000737:chemistry*; D008956:Models, Chemical; D056004:Molecular Dynamics Simulation
chemical_list: D006108:Graphite