Description
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.
Recommended Citation
Hsu, D., Xia, W., Keten, S., & Arturo, S. (2014). Systematic method for thermomechanically consistent coarse graining: a universal model for methacrylate-based polymers. In A. Bajaj, P. Zavattieri, M. Koslowski, & T. Siegmund (Eds.). Proceedings of the Society of Engineering Science 51st Annual Technical Meeting, October 1-3, 2014 , West Lafayette: Purdue University Libraries Scholarly Publishing Services, 2014. https://docs.lib.purdue.edu/ses2014/mms/imms/17
Systematic method for thermomechanically consistent coarse graining: a universal model for methacrylate-based polymers
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.