Scalability of Coarse-Grained Potentials Generated from Iterative Boltzmann Inversion for Polymers: Case Study on Polycarbonates

Chandan Kumar Choudhury, Paola Carbone, Sudip Roy

    Research output: Contribution to journalArticlepeer-review

    Abstract

    Using systematic coarse-grained (CG) techniques such as iterative Boltzmann inversion (IBI) is an efficient means to simulate high molecular weight polymer melts within reasonable com- putational 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
    Original languageEnglish
    Pages (from-to)274-286
    Number of pages13
    JournalMacromolecular Theory and Simulations
    Volume25
    Issue number3
    Early online date25 Feb 2016
    DOIs
    Publication statusPublished - May 2016

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