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Energy renormalization for coarse-graining polymers having different segmental structures
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DOI：10.1126/sciadv.aav4683.png)
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Abstract
En 中文
Multiscale coarse-grained (CG) modeling of soft materials, such as polymers, is currently an art form because CG models normally have significantly altered dynamics and thermodynamic properties compared to their atomistic counterparts. We address this problem by exploiting concepts derived from the generalized entropy theory (GET), emphasizing the central role of configurational entropy s(c) in the dynamics of complex fluids. Our energy renormalization (ER) method involves varying the cohesive interaction strength in the CG models in such a way that dynamic properties related to s(c) are preserved. We test this ER method by applying it to coarse-graining polymer melts (i.e., polybutadiene, polystyrene, and polycarbonate), representing polymer materials having a relatively low, intermediate, and high degree of glass fragility. We find that the ER method allows the dynamics of the atomistic polymer models to be faithfully described to a good approximation by CG models over a wide temperature range.
Keywords:
TEMPERATURE-DEPENDENCE
COMPLEX FLUIDS
ENTROPY THEORY
GLASS
RELAXATION
DYNAMICS
MODEL
TRANSFERABILITY
THERMODYNAMICS
SIMULATIONS
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