The recent structure-based coarse graining of polymer melts using PRISM theory does not give thermodynamic consistency

Publication date: 24 February 2017
Source:Polymer, Volume 111
Author(s): Qiang Wang, Delian Yang
The full thermodynamic consistency claimed by Guenza and co-workers in their recent papers (J. McCarty et al., Macromolecules 45 (2012) 8482; A. J. Clark et al., Phys. Rev. Lett. 109 (2012) 168301; and A. J. Clark et al., J. Chem. Phys. 139 (2013) 124906), where they performed structure-based coarse graining of homopolymer melts using the polymer reference interaction site model theory, directly contradicts the well-established and widely cited finding by several research groups. In this Communication, we clearly showed that (1) the full thermodynamic consistency claimed by Guenza and co-workers is simply due to the (incorrect) approximations used in their analytical derivation, (2) none of their criticisms on our work (D. Yang, Q. Wang, J. Chem. Phys. 142 (2015) 054905) given in their Comment (A. J. Clark et al., J. Chem. Phys. 143 (2015) 067101) is valid, and (3) the simulation-free coarse-graining strategy presented in our work is crucially different from the coarse-graining approach in their recent papers.

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