Coarse-grained molecular dynamics for the creation of polymer networks

We are involved in the project InterPoCo (Interfaces in polymer composites), which is a collaboration between the five Flemish universities and Flamac.  At KU Leuven, this involves collaboration with Dirk Roose (NUMA, Dept. Computer Science) and Erik Nies (Dept. of Chemistry).  Our role in the project is to:

  • Create polymer network structures, starting from an ensemble of monomers and a binding agent.
  • Perform virtual experiments on the mechanical properties of these networks (such as stress-strain curves or glass transition temperatures).

In the network creation phase, we used iterative Boltzmann inversion to obtain coarse-grained force fields, and we made a number of algorithmic contributions:

  • Performing the polymerisation reaction at the coarse-grained level.
  • Backmapping the coarse-grained polymer structure to the atomistic level.

The work builds heavily on the Adaptive Resolution scheme AdResS.

Recent publications

  1. J. Krajniak, S. Pandiyan, Z. Zhang, E. Nies, and G.Samaey, Molecular dynamics simulations of polymerization with forward and backward reactions, Journal of Computational Chemistry, 2018. In press.
  2. J. Krajniak, Z. Zhang, S. Pandiyan, E. Nies, and G.Samaey, Reverse mapping method for complex polymer systems, Journal of Computational Chemistry 39:648–664, 2018.
  3. J. Krajniak, S. Pandiyan, E. Nies and G. Samaey, A generic adaptive resolution method for reverse mapping of polymers from coarse-grained to atomistic descriptions, Journal of Chemical Theory and Computation 12:5549–5562, 2016.
  4. S. Pandiyan, J. Krajniak, G. Samaey, D. Roose and E. Nies, A molecular dynamics study of water transport inside an epoxy polymer matrix, Computational Materials Science 106:29-37, 2015.

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