Journal
MACROMOLECULAR THEORY AND SIMULATIONS
Volume 27, Issue 1, Pages -Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/mats.201700066
Keywords
coarse-graining; glass transition; poly(ethylene oxide); transferability; volumetric properties
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Funding
- Natural Science Foundation of Hunan Province [2017JJ2125]
- Planned Science and Technology Project of Hunan Province [2016TP1028]
- Innovative Research Team in Higher Educational Institute of Hunan Province
- Talent Support Plan of Hunan University of Humanities Science & Technology (HUHST)
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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.
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