Polymer systems exhibit long relaxation times due to the complex nature of their structure. Therefore sometimes molecular dynamics simulations are not adequate for studying these materials. An alternative method is the so-called connectivity altering Monte Carlo technique. Connectivity Altering Monte Carlo simulations perform radical changes on the polymer configuration through fictitious and some times non-physical moves. These moves are tailored to accurately and fast sample the configurational space of the polymer and to produce efficiently a relaxed polymer structure. In the present work a series of simulations via connectivity altering technique are presented and compared with molecular dynamics simulations for various polymer structures such as polyethylene, polyvinyl chloride and short chain branched polymers (e.g. polypropylene) in order to predict various conformational and volumetric properties of the systems. A comparison of the different methods is attempted based on the accuracy of the predicted properties, like for example density and Radius of Gyration. The MD computations are performed with Lammps while the connectivity altering technique is implemented through ChAMeleon - a generalized Monte Carlo software for the analysis of complex, realistic polymer systems developed by Scienomics SARL.

Property prediction of polymer systems through connectivity altering Monte Carlo moves: A comparison of Monte Carlo and molecular dynamics simulations

251st National Meeting (2016)

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