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016. Multiscale modeling scheme for simulating polymeric melts: Application to poly(ethylene oxide)
作者:Chaofu Wu
关键字:coarse-graining; glass transition; poly(ethlyene oxide); transferability; volumetric properties
论文来源:期刊
具体来源:Macromolecular Theory and Simulations 2018; 27(1): 1700066
发表时间:2018年

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 (Tg) 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 Tg. Such a scheme can play an important role in predicting thermomechanical properties of specific complex polymers.

http://onlinelibrary.wiley.com/doi/10.1002/mats.201700066/abstract