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SpringerBriefs in Applied Sciences and TechnologyMore information about this series at

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Simulation of the deformation of polymers below their glass transition through molecular dynamics provides an useful route to correlate their molecular architecture to deformation behavior. However, present computational capabilities severely restrict the time and length scales that can be simulated when detailed models of these macromolecules are used. Coarse-graining techniques for macromolecular structures intend to make bigger and longer simulations possible by grouping atoms into superatoms and devising ways of determining reasonable force fields for the superatoms in a manner that retains essential macromolecular features relevant to the process under study but jettisons unnecessary details. In this work we systematically develop a coarse-graining scheme aimed at simulating uniaxial stress-strain behavior of polymers below their glass transition. The scheme involves a two step process of obtaining the coarse grained force field parameters above glass transition. This seems to be enough to obtain "faithful" stress-strain responses after quenching to below the glass transition temperature. We apply the scheme developed to a commercially important polymer polystyrene, derive its complete force field parameters and thus demonstrate the effectiveness of the technique.

This reported research analyses and compares the bandwidth and absolute frequency response of a multi-layer graphene nanoribbon (MLGNR) and a multi-walled carbon nanotube (MWCNT) at local, semi-global and global interconnect lengths. The transfer function of the driverinterconnect-load system is obtained by representing the interconnect line with an equivalent single conductor model of either a MLGNR or a MWCNT. Using absolute frequency response, it is observed that the bandwidth of the MLGNR is higher by almost ten times and four times in comparison to the MWCNT for local and global interconnect lengths, respectively.