Multiscale modeling of binary polymer mixtures: Scale bridging in the athermal and thermal regime.

@article{McCarty2010MultiscaleMO,
  title={Multiscale modeling of binary polymer mixtures: Scale bridging in the athermal and thermal regime.},
  author={James McCarty and Marina G Guenza},
  journal={The Journal of chemical physics},
  year={2010},
  volume={133 9},
  pages={
          094904
        }
}
Obtaining a rigorous and reliable method for linking computer simulations of polymer blends and composites at different length scales of interest is a highly desirable goal in soft matter physics. In this paper a multiscale modeling procedure is presented for the efficient calculation of the static structural properties of binary homopolymer blends. The procedure combines computer simulations of polymer chains on two different length scales, using a united atom representation for the finer… 
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12 Citations

Challenges in Multiscale Modeling of Polymer Dynamics

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A coarse-grained model for polyethylene glycol polymer.

The coarse-grained molecular dynamics simulations of PEG chains with DP = 20 using potentials from both methods satisfactorily reproduce the structural properties from atomistic MD simulation of the same systems, with better agreement than the OZPY(-1) method alone.

The UA?CG Workflow: High Performance Molecular Dynamics of Coarse-Grained Polymers

  • David OzogA. MalonyM. Guenza
  • Computer Science
    2016 24th Euromicro International Conference on Parallel, Distributed, and Network-Based Processing (PDP)
  • 2016
An in-depth performance study of highly realistic polymer melts on modern supercomputing systems and a workflow that integrates the analytical solution for calculating CG forces with new high-performance techniques for mapping back and forth between the atomistic and CG descriptions in LAMMPS are presented.

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