Premium
Multiscale Modeling Scheme for Simulating Polymeric Melts: Application to Poly(Ethylene Oxide)
Author(s) -
Wu C.
Publication year - 2018
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.201700066
Subject(s) - molecular dynamics , glass transition , ethylene oxide , polymer , transferability , materials science , oxide , thermodynamics , chemical physics , statistical physics , chemistry , computational chemistry , computer science , physics , composite material , copolymer , logit , machine learning , metallurgy
The poly(ethylene oxide) (PEO) is employed as one typical example to demonstrate a new multiscale modeling scheme for simulating high‐molecular‐weight polymeric melts. In this scheme, the structural distributions and the densities at five elevated temperatures at 1 atm, which are obtained from molecular dynamics (MD) simulations of all‐atomistic oligomeric melt, are employed as the target functions to parameterize the coarse‐grained (CG) potentials. The extensive CG MD simulations reproduce the densities at a wide temperature range, from which the glass transition temperatures ( T g ) and the volumetric expansion coefficients can be determined for the PEO bulks. These results confirm that the so‐developed CG potentials exhibit excellent chain‐length and temperature transferability. Furthermore, some essential structural properties and dynamics speedup features are captured, and the latter qualitatively dictates the agreement in T g . Such a scheme can play an important role in predicting thermomechanical properties of specific complex polymers.