Systematic method for thermomechanically consistent coarse-graining: a universal model for methacrylate-based polymers

DD Hsu, W Xia, SG Arturo, S Keten - Journal of chemical theory …, 2014 - ACS Publications
DD Hsu, W Xia, SG Arturo, S Keten
Journal of chemical theory and computation, 2014ACS Publications
We present a versatile systematic two-bead-per-monomer coarse-grain modeling strategy
for simulating the thermomechanical behavior of methacrylate polymers at length and time
scales far exceeding atomistic simulations. We establish generic bonded interaction
parameters via Boltzmann inversion of probability distributions obtained from the common
coarse-grain bead center locations of five different methacrylate polymers. Distinguishing
features of each monomer side-chain group are captured using Lennard-Jones nonbonded …
We present a versatile systematic two-bead-per-monomer coarse-grain modeling strategy for simulating the thermomechanical behavior of methacrylate polymers at length and time scales far exceeding atomistic simulations. We establish generic bonded interaction parameters via Boltzmann inversion of probability distributions obtained from the common coarse-grain bead center locations of five different methacrylate polymers. Distinguishing features of each monomer side-chain group are captured using Lennard-Jones nonbonded potentials with parameters specified to match the density and glass-transition temperature values obtained from all-atomistic simulations. The developed force field is validated using Flory–Fox scaling relationships, self-diffusion coefficients of monomers, and modulus of elasticity for p(MMA). Our approach establishes a transferable, efficient, and accurate scale-bridging strategy for investigating the thermomechanics of copolymers, polymer blends, and nanocomposites.
ACS Publications
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