Physics – Condensed Matter – Soft Condensed Matter
Scientific paper
2001-11-16
J. Chem. Phys. 116, 6228 (2002)
Physics
Condensed Matter
Soft Condensed Matter
Version accepted for publication in Journal of Chemical Physics
Scientific paper
10.1063/1.1460862
The nonequilibrium dynamics of a binary Lennard-Jones mixture in a simple shear flow is investigated by means of molecular dynamics simulations. The range of temperature investigated covers both the liquid, supercooled and glassy states, while the shear rate covers both the linear and nonlinear regimes of rheology. The results can be interpreted in the context of a nonequilibrium, schematic mode-coupling theory developed recently, which makes the theory applicable to a wide range of soft glassy materials. The behavior of the viscosity is first investigated. In the nonlinear regime, strong shear-thinning is obtained. Scaling properties of the intermediate scattering functions are studied. Standard `mode-coupling properties' of factorization and time-superposition hold in this nonequilibrium situation. The fluctuation-dissipation relation is violated in the shear flow in a way very similar to that predicted theoretically, allowing for the definition of an effective temperature Teff for the slow modes of the fluid. Temperature and shear rate dependencies of Teff are studied using density fluctuations as an observable. The observable dependence of Teff is also investigated. Many different observables are found to lead to the same value of Teff, suggesting several experimental procedures to access Teff. It is proposed that tracer particle of large mass may play the role of an `effective thermometer'. When the Einstein frequency of the tracers becomes smaller than the inverse relaxation time of the fluid, a nonequilibrium equipartition theorem holds. This last result gives strong support to the thermodynamic interpretation of Teff and makes it experimentally accessible in a very direct way.
Barrat Jean Louis
Berthier Ludovic
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