Mesoscale model of polymer melt structure: Self-consistent mapping of molecular correlations to coarse-grained potentials

Development and application of coarse-graining methods to condensed phases of macromolecules is an active area of research. Multiscale modeling of polymeric systems using coarse-graining methods presents unique challenges. Here we apply a coarse-graining method that self-consistently maps structuralcorrelations from detailed molecular dynamics (MD) simulations of alkane oligomers onto coarse-grained potentials using a combination of MD and inverse Monte Carlo methods. Once derived, the coarse-grained potentials allow computationally efficient sampling of ensemble of conformations of significantly longer polyethylene chains. Conformationalproperties derived from coarse-grained simulations are in excellent agreement with experiments. The level of coarse graining provides a control over the balance of computational efficiency and retention of chemical identity of the underlying polymeric system. Challenges to extension and application of this and similar structure-based coarse-graining methods to model dynamics and phase behavior in polymeric systems are briefly discussed

@article{ashbaugh2005mesoscale,
  title   = {Mesoscale model of polymer melt structure: Self-consistent mapping of molecular correlations to coarse-grained potentials},
  author  = {Ashbaugh, Henry S and Patel, Harshit A and Kumar, Sanat K and Garde, Shekhar},
  journal = {The Journal of chemical physics},
  volume  = {122},
  pages   = {104908},
  year    = {2005},
  doi     = {10.1063/1.1861455}
}