Paper Number
PM17 

Session
Polymer Melts: From Molecular Rheology to Processing

Title
Probe rheology simulation of heavily entangled polymer melts

Presentation Date and Time
October 17, 2018 (Wednesday) 11:05

Track / Room
Track 2 / Plaza I

Authors (Click on name to view author profile)

1. Nourian, Pouria (Texas Tech University, Department of Chemical Engineering)
2. Islam, Rafikul (Texas Tech University, Department of Chemical Engineering)
3. Valadez-Perez, Nestor (Illinois Institute of Technology, Department of Chemical and Biological Engineering)
4. Indei, Tsutomu (Hokkaido University, Global Station for Soft Matter)
5. Schieber, Jay D. (Illinois Institute of Technology, Chemical Engineering)
6. Khare, Rajesh (Texas Tech University, Department of Chemical Engineering)

Author and Affiliation Lines (in printed abstract book)
Pouria Nourian¹, Rafikul Islam¹, Nestor Valadez-Perez², Tsutomu Indei³, Jay D. Schieber², and Rajesh Khare^1
1Department of Chemical Engineering, Texas Tech University, Lubbock, TX; ²Department of Chemical and Biological Engineering, Illinois Institute of Technology, Chicago, IL; ³Global Station for Soft Matter, Hokkaido University, Sapporo, Hokkaido, Japan

Speaker / Presenter 
Nourian, Pouria

Text of Abstract
Probe microrheology has emerged as a reliable experimental technique to measure viscoelastic properties of a complex medium. We have developed a simulation analog of experimental probe microrheology that combines molecular dynamics (MD) simulations with the inertial generalized Stokes-Einstein relation (IGSER) to predict the viscoelastic properties of soft matter. In previous work, it was shown that the viscoelastic moduli of unentangled (N < Ne) and weakly entangled (N ~ 2Ne) polymer melts as determined by our probe rheology simulation technique are in good agreement with those obtained from conventional simulation methods such as nonequilibrium MD (NEMD) simulations and the Green-Kubo formalism. Contrary to theoretical expectations, good agreement between probe rheology and bulk rheology results was also achieved using a probe particle whose size was smaller than the characteristic length scale (i.e. entanglement spacing) of the medium. To investigate this aspect further, we have applied our probe rheology simulation technique to heavily entangled polymer melts. Specifically, the technique is applied to polymer melts with N ~ 20Ne using probe particles of different sizes to investigate the interplay between the probe particle size and the entanglement spacing of the polymer. Simulation results are discussed in the context of literature theories of particle motion in an entangled polymer melt.