Fig. 5 Analytic calculations of ER factors based on the generalized entropy theory (GET). Analytic calculations of ER factors based on the generalized.

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Fig. 5 Analytic calculations of ER factors based on the generalized entropy theory (GET). Analytic calculations of ER factors based on the generalized entropy theory (GET). (A) Temperature dependence of structural relaxation time τ for different cohesive interaction parameter ε, as calculated from the GET for a polymer melt composed of fully flexible linear chains with M = 6 and Vcell = 4 × 2.53 at a constant pressure of P = 0.101 MPa (see main text for details). The dashed line displays the result for M = 24, Vcell = 2.53, and ε/kB = 200 K, which is the analog of the AA model in the GET calculation. (B) Temperature-dependent cohesive interaction parameter ε for various M determined by applying the ER method to the GET result. The rescaling of ε is obtained by requiring an identical τ between the reference or AA (M = 24) and “CG” (lower M) models at each T. As in the case of our MD simulations, coarse-graining in the GET leads to an effective ε having a sigmoidal T dependence. Wenjie Xia et al. Sci Adv 2019;5:eaav4683 Copyright © 2019 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works. Distributed under a Creative Commons Attribution NonCommercial License 4.0 (CC BY-NC).