A coarse-grained molecular dynamics – reactive Monte Carlo approach to simulate hyperbranched polycondensation

  • Zhang Z
  • Wang L
  • Wang Z
 et al. 
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Abstract

A coarse-grained molecular dynamics (CG-MD) and reactive Monte Carlo (RMC) hybrid method (CG-MD + RMC) has been developed to investigate the hyperbranched polycondensation of 3{,}5-bis(trimethylsiloxy)benzoyl chloride to poly(3{,}5-dihydroxybenzoic acid). The CG force field to describe the formation of the hyperbranched macromolecules has been extracted from all-atom molecular dynamics simulations by the mapping technology of iterative Boltzmann inversion. In the mapping process branched poly(3{,}5-dihydroxybenzoic acid) in an all-atom description has been employed as a target object to derive the CG force field for hyperbranched polymers. In the RMC simulations{,} the reactivity ratio of the functional groups has been optimized by fitting experimental data with the iterative dichotomy method (Macromolecules{,} 2003{,} 36{,} 97). Using such a simulation framework{,} detailed information including the molecular weight{,} the molecular weight distribution and the branching degree of a specific polymerization process has been derived. Radial distribution functions of the atomistic and coarse-grained systems are in excellent agreement. A good agreement between the present simulations and experiment has been demonstrated{,} too. Especially{,} the intramolecular cyclization fraction has been reproduced quantitatively. This work illustrates that the present reactive CG-MD + RMC model can be used for quantitative studies of specific hyperbranched polymerizations.

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Authors

  • Zidan Zhang

  • Long Wang

  • Zilu Wang

  • Xuehao He

  • Yu Chen

  • Florian Müller-Plathe

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