scholarly journals Energy-Renormalization for Achieving Temperature Transferable Coarse-Graining of Polymer Dynamics

2017 ◽  
Vol 50 (21) ◽  
pp. 8787-8796 ◽  
Author(s):  
Wenjie Xia ◽  
Jake Song ◽  
Cheol Jeong ◽  
David D. Hsu ◽  
Frederick R. Phelan ◽  
...  
Keyword(s):  
Coarse Graining ◽  
Polymer Dynamics ◽  
Energy Renormalization

scholarly journals Energy renormalization for coarse-graining polymers having different segmental structures

2019 ◽  
Vol 5 (4) ◽  
pp. eaav4683 ◽  
Author(s):  
Wenjie Xia ◽  
Nitin K. Hansoge ◽  
Wen-Sheng Xu ◽  
Frederick R. Phelan ◽  
Sinan Keten ◽  
...  
Keyword(s):  
Dynamic Properties ◽  
Interaction Strength ◽  
Configurational Entropy ◽  
Coarse Graining ◽  
Soft Materials ◽  
Polymer Materials ◽  
Coarse Grained ◽  
Art Form ◽  
Polymer Models ◽  
Energy Renormalization

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 sc 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 sc 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.

scholarly journals Energy Renormalization for Coarse-Graining the Dynamics of a Model Glass-Forming Liquid

2018 ◽  
Vol 122 (6) ◽  
pp. 2040-2045 ◽  
Author(s):  
Wenjie Xia ◽  
Jake Song ◽  
Nitin K. Hansoge ◽  
Frederick R. Phelan ◽  
Sinan Keten ◽  
...  
Keyword(s):  
Coarse Graining ◽  
Glass Forming ◽  
Model Glass ◽  
Energy Renormalization

Transfer learning of memory kernels for transferable coarse-graining of polymer dynamics

Soft Matter ◽  
2021 ◽  
Author(s):  
Zhan Ma ◽  
Shu Wang ◽  
Minhee Kim ◽  
Kaibo Liu ◽  
Chun-Long Chen ◽  
...  
Keyword(s):  
Transfer Learning ◽  
Dynamic Properties ◽  
Coarse Graining ◽  
Polymer Dynamics ◽  
Coarse Grained ◽  
Atomistic Systems

The present work concerns the transferability of coarse-grained (CG) modeling in reproducing the dynamic properties of the reference atomistic systems across a range of parameters. In particular, we focus on...

scholarly journals Energy Renormalization Method for the Coarse-Graining of Polymer Viscoelasticity

2018 ◽  
Vol 51 (10) ◽  
pp. 3818-3827 ◽  
Author(s):  
Jake Song ◽  
David D. Hsu ◽  
Kenneth R. Shull ◽  
Frederick R. Phelan ◽  
Jack F. Douglas ◽  
...  
Keyword(s):  
Coarse Graining ◽  
Renormalization Method ◽  
Energy Renormalization ◽  
Polymer Viscoelasticity
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