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Polymers 2019, 11(1), 131;

Synchronized Molecular-Dynamics Simulation of the Thermal Lubrication of an Entangled Polymeric Liquid

Graduate School of Simulation Studies, University of Hyogo, Kobe 650-0047, Japan
Received: 7 November 2018 / Revised: 4 January 2019 / Accepted: 9 January 2019 / Published: 13 January 2019
(This article belongs to the Special Issue Simulations of Polymers)
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The thermal lubrication of an entangled polymeric liquid in wall-driven shear flows between parallel plates is investigated by using a multiscale hybrid method, coupling molecular dynamics and hydrodynamics (i.e., the synchronized molecular dynamics method). The temperature of the polymeric liquid rapidly increases due to viscous heating once the drive force exceeds a certain threshold value, and the rheological properties drastically change at around the critical drive force. In the weak viscous-heating regime, the conformation of polymer chains is dominated by the flow field so that the polymers are more elongated as the drive force increases. However, in the large viscous-heating regime, the conformation dynamics is dominated by the thermal agitation of polymer chains so that the conformation of polymers recovers more uniform and random structures as the drive force increases, even though the local shear flows are further enhanced. Remarkably, this counter-intuitive transitional behavior gives an interesting re-entrant transition in the stress–optical relation, where the linear stress–optical relation approximately holds even though each of the macroscopic quantities behaves nonlinearly. Furthermore, the shear thickening behavior is also observed in the large viscous-heating regime—this was not observed in a series of previous studies on an unentangled polymer fluid. This qualitative difference of the thermo-rheological property between the entangled and unentangled polymer fluids gives completely different velocity profiles in the thermal lubrication system. View Full-Text
Keywords: multiscale modeling; polymeric liquid; entanglement; viscous heating; lubrication multiscale modeling; polymeric liquid; entanglement; viscous heating; lubrication

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Yasuda, S. Synchronized Molecular-Dynamics Simulation of the Thermal Lubrication of an Entangled Polymeric Liquid. Polymers 2019, 11, 131.

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