Synchronized Molecular-Dynamics Simulation via Macroscopic Heat and Momentum Transfer: An Application to Polymer Lubrication

Abstract

A synchronized molecular-dynamics simulation via macroscopic heat and momentum transfer is proposed to model the nonisothermal flow behaviors of complex fluids. In this method, the molecular-dynamics simulations are assigned to small fluid elements to calculate the local stresses and temperatures and are synchronized at certain time intervals to satisfy the macroscopic heat- and momentum-transport equations. This method is applied to the lubrication of a polymeric liquid composed of short chains of ten beads between parallel plates. The rheological properties and conformation of the polymer chains coupled with local viscous heating are investigated with a nondimensional parameter, the Nahme-Griffith number, which is defined as the ratio of the viscous heating to the thermal conduction at the characteristic temperature required to sufficiently change the viscosity. The present simulation demonstrates that strong shear thinning and a transitional behavior of the conformation of the polymer chains are exhibited with a rapid temperature rise when the Nahme-Griffith number exceeds unity. The results also clarify that the reentrant transition of the linear stress-optical relation occurs for large shear stresses due to the coupling of the conformation of polymer chains with heat generation under shear flows.