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

scholarly journals Systematic coarse-graining of epoxy resins with machine learning-informed energy renormalization

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Andrea Giuntoli ◽  
Nitin K. Hansoge ◽  
Anton van Beek ◽  
Zhaoxu Meng ◽  
Wei Chen ◽  
...  
Keyword(s):  
Machine Learning ◽  
Epoxy Resins ◽  
Large Scale ◽  
Coarse Graining ◽  
Waller Factor ◽  
Diglycidyl Ether ◽  
Debye Waller Factor ◽  
Dynamics Simulations ◽  
Renormalization Method ◽  
Energy Renormalization

AbstractA persistent challenge in molecular modeling of thermoset polymers is capturing the effects of chemical composition and degree of crosslinking (DC) on dynamical and mechanical properties with high computational efficiency. We established a coarse-graining (CG) approach combining the energy renormalization method with Gaussian process surrogate models of molecular dynamics simulations. This allows a machine-learning informed functional calibration of DC-dependent CG force field parameters. Taking versatile epoxy resins consisting of Bisphenol A diglycidyl ether combined with curing agent of either 4,4-Diaminodicyclohexylmethane or polyoxypropylene diamines, we demonstrated excellent agreement between all-atom and CG predictions for density, Debye-Waller factor, Young’s modulus, and yield stress at any DC. We further introduced a surrogate model-enabled simplification of the functional forms of 14 non-bonded calibration parameters by quantifying the uncertainty of a candidate set of calibration functions. The framework established provides an efficient methodology for chemistry-specific, large-scale investigations of the dynamics and mechanics of epoxy resins.

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

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
Sign in / Sign up

Export Citation Format

Share Document