title: Mesoscale model of polymer melt structure: self-consistent mapping of molecular correlations to coarse-grained potentials.
abstract: 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 structural correlations 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. Conformational properties 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.
authors.affiliation: Department of Chemical and Biomolecular Engineering, Tulane University, New Orleans, LA 70118, USA.
authors.forename: Henry S
authors.initials: HS
authors.lastname: Ashbaugh
authors.forename: Harshit A
authors.initials: HA
authors.lastname: Patel
authors.forename: Sanat K
authors.initials: SK
authors.lastname: Kumar
authors.forename: Shekhar
authors.initials: S
authors.lastname: Garde