Scaling Laws for the Conformation and Viscosity of Ring Polymers in the Crossover Region around Me from Detailed Molecular Dynamics Simulations

Dimitrios G Tsalikis; Panagiotis V Alatas; Loukas D Peristeras; Vlasis G Mavrantzas

doi:10.1021/acsmacrolett.8b00437

Scaling Laws for the Conformation and Viscosity of Ring Polymers in the Crossover Region around M_e from Detailed Molecular Dynamics Simulations

ACS Macro Lett. 2018 Aug 21;7(8):916-920. doi: 10.1021/acsmacrolett.8b00437. Epub 2018 Jul 13.

Authors

Dimitrios G Tsalikis¹, Panagiotis V Alatas¹, Loukas D Peristeras², Vlasis G Mavrantzas^{1

3}

Affiliations

¹ Department of Chemical Engineering, University of Patras and FORTH/ICE-HT, Patras, GR 26504, Greece.
² Molecular Thermodynamics and Modeling of Material Laboratory, Institute of Nanoscience and Nanotechnology, National Center of Scientific Research "Demokritos", GR-15310 Aghia Paraskevi, Greece.
³ Particle Technology Laboratory, Department of Mechanical and Process Engineering, ETH Zürich, CH-8092 Zürich, Switzerland.

PMID: 35650965
DOI: 10.1021/acsmacrolett.8b00437

Abstract

We present results from detailed, atomistic molecular dynamics (MD) simulations of pure, strictly monodisperse linear and ring poly(ethylene oxide) (PEO) melts under equilibrium and nonequilibrium (shear flow) conditions. The systems examined span the regime of molecular weights (M_w) from sub-Rouse (M_w < M_e) to reptation (M_w ∼ 10 M_e), where M_e denotes the characteristic entanglement molecular weight of linear PEO. For both PEO architectures (ring and linear), the predicted chain center-of-mass self-diffusion coefficients D_G as a function of PEO M_w are in remarkable agreement with experimental data. From the flow simulations under shear, we have extracted and analyzed the zero-shear viscosity of ring and linear PEO melts as a function of M_w.