Paper Number
PO73 

Session
Poster Session

Title
Polymer rheology predictions from first principles using the slip-link model

Presentation Date and Time
October 12, 2022 (Wednesday) 6:30

Track / Room
Poster Session / Riverwalk A

Authors (Click on name to view author profile)

1. Becerra, Diego (Ohio State University, Chemical and Biomolecular Engineering)
2. Córdoba, Andrés (University of Chicago, Molecular Engineering)
3. Katzarova, Maria (University of Delaware, Department of Chemical and Biomolecular Engineering)
4. Andreev, Marat (Massachusetts Institute of Technology, Department of Chemical Engineering)
5. Venerus, David C. (New Jersey Institute of Technology, Chemical & Materials Engineering)
6. Schieber, Jay D. (IIT, uCoSM)

Author and Affiliation Lines (in printed abstract book)
Diego Becerra¹, Andrés Córdoba², Maria Katzarova³, Marat Andreev⁴, David C. Venerus⁵ and Jay D. Schieber^6
1Chemical and Biomolecular Engineering, Ohio State University, Columbus, OH; ²Molecular Engineering, University of Chicago, Chicago, IL; ³Department of Chemical and Biomolecular Engineering, University of Delaware, Newark, DE; ⁴Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139; ⁵Chemical & Materials Engineering, New Jersey Institute of Technology, Newark, NJ 07102; ⁶uCoSM, IIT, Chicago, IL 60616

Speaker / Presenter 
Becerra, Diego

Keywords
theoretical methods; computational methods; polymer melts

Text of Abstract
The rheology of high-molecular-weight polymer melts is determined by the entanglement dynamics. Polymer melts with hundreds of entanglements can have relaxation times on the order of several seconds. Predicting those relaxation dynamics from first principles requires bridging about eight orders of magnitude of time. This is a problem where coarse-graining is not only desirable but also necessary. The discrete slip-link model (DSM) is a hierarchy of strongly connected coarse-grained models that have great success predicting the linear and nonlinear rheology of high-molecular-weight polymers. Three of the four parameters of the most detailed DSM can be extracted from primitive path analysis. We have also recently shown how to extract the remaining friction parameter from atomistic simulations [J. Rheol. 64, 1035-1043 (2020)]. To illustrate the procedure, an available quantum chemistry-based force field for polyethylene oxide (PEO) was used to perform 100 ns of molecular dynamics (MD) simulations of a 12 kDa melt (8 entanglements). Then using the MD-extracted parameters, the DSM was used to predict several seconds of the relaxation dynamics of a 256 kDa PEO melt (171 entanglements). The predictions were compared to experiments performed at the same temperature.