Jump to main content
Jump to site search

Issue 100, 2014
Previous Article Next Article

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

Author affiliations

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.

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

Back to tab navigation

Supplementary files

Publication details

The article was received on 12 Sep 2014, accepted on 21 Oct 2014 and first published on 23 Oct 2014


Article type: Paper
DOI: 10.1039/C4RA10271A
Citation: RSC Adv., 2014,4, 56625-56636
  •   Request permissions

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

    Z. Zhang, L. Wang, Z. Wang, X. He, Y. Chen, F. Müller-Plathe and M. C. Böhm, RSC Adv., 2014, 4, 56625
    DOI: 10.1039/C4RA10271A

Search articles by author

Spotlight

Advertisements