02001nas a2200157   4500008004100000245013200041210006900173260000800242300001200250490000700262520138100269100003001650700001901680700001501699856012901714       2016                        eng d00aScalability of coarse-grained potentials generated from iterative boltzmann inversion forpolymers: case study on polycarbonates0 aScalability of coarsegrained potentials generated from iterative  cMAY  a274-2860 v253 aUsing systematic coarse-grained (CG) techniques such as iterative Boltzmann inversion (IBI) is an efficient means to simulate high molecular weight polymer melts within reasonable computational time. One drawback of such an approach is however the need to carry out extensive atomistic simulations in order to extrapolate the necessary distributions to derive the inter and intrabead force field parameters. Here it is shown that it is possible to use atomistic simulations of relative short oligomers to develop the CG model for high molecular weight polymers. In particular for the specific case of polycarbonates, it is found that the structural properties (end-to-end distance, radius of gyration and their distributions) are similar irrespective of whether the CG potentials are derived from 5-mer or 10-mer melt systems. Dynamical properties of the CG systems are smoother and faster than the atomistic ones. Scaling factor, derived by overlapping the CG mean square displacement curves (obtained from different CG IBI potentials) over the atomistic ones, also scales the autocorrelation functions. A prediction of the dynamical scaling factor in the case of the unavailability of atomistic simulations is also discussed. The dynamical properties of the CG melts are modeled reasonably well by all the CG potentials derived from atomistic simulations of short oligomers.1 aChoudhury, Chandan, Kumar1 aCarbone, Paola1 aRoy, Sudip  uhttps://library.ncl.res.in/content/scalability-coarse-grained-potentials-generated-iterative-boltzmann-inversion-forpolymers