Generalized Langevin equation with shear flow and its fluctuation-dissipation theorems derived from a Caldeira-Leggett Hamiltonian

We provide a first-principles derivation of the Langevin equation with shear flow and its corresponding fluctuation-dissipation theorems. Shear flow of simple fluids has been widely investigated by numerical sim-ulations. Most studies postulate a Markovian Langevin equation with a simple shear drag term in the manner of Stokes. However, this choice has never been justified from first principles. We start from a particle-bath system described by a classical Caldeira-Leggett Hamiltonian modified by adding a term proportional to the strain-rate tensor according to Hoover's DOLLS method, and we derive a generalized Langevin equation for the sheared system. We then compute, analytically, the noise time-correlation functions in different regimes. Based on the intensity of the shear rate, we can distinguish between close-to-equilibrium and far-from-equilibrium states. According to the results presented here, the standard, simple, and Markovian form of the Langevin equation with shear flow postulated in the literature is valid only in the limit of extremely weak shear rates compared to the effective vibrational temperature of the bath. For even marginally higher shear rates, the (generalized) Langevin equation is strongly non-Markovian, and nontrivial fluctuation-dissipation theorems are derived.

Automated summary

We derive the Langevin equation with shear flow and its corresponding fluctuation-dissipation theorems from first principles. By starting from a classical Caldeira-Leggett Hamiltonian and modifying it with a term proportional to the strain-rate tensor, we obtain a generalized Langevin equation for the sheared system. Analytical computation of noise time-correlation functions reveals different regimes based on the intensity of the shear rate. In the limit of extremely weak shear rates compared to the effective vibrational temperature of the bath, the standard, simple, and Markovian form of the Langevin equation with shear flow postulated in the literature is valid. However, for higher shear rates, the (generalized) Langevin equation becomes non-Markovian and nontrivial fluctuation-dissipation theorems are derived.