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We present and compare two approaches for the coarse-graining (CG) of models for graphene and carbon nanotubes (CNTs). Such models are required to enable mechanical device simulation on mesoscopic time and length scales hardly reachable by the molecular dynamics method. The first is a heuristic top-down approach while the second performs a rigorous bottom-up CG based upon an atomistic description...
The calculation of the friction matrix in the coarse‐grained (CG) description of an atomistic system is a crucial issue, in order to properly account for the dissipative effects inherent to any reduced representation of the atomistic dynamics. Within the Mori‐Zwanzig projection operator approach to CG, there are several possibilities for the definition of the friction matrix, depending on the projector...
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