Friction tensor for a pair of Brownian particles: Spurious finite-size effects and molecular dynamics estimates

• Published in: Journal of statistical physics Vol. 89; no. 1-2; pp. 321 - 346
• Main Authors: Bocquet, Lydéric, Hansen, Jean-Pierre, Piasecki, Jaroslaw
• Format: Journal Article
• Language: English
• Published: New York Springer Nature B.V 01.10.1997
• Subjects: Autocorrelation functions; Brownian motion; Estimates; Friction; Mathematical analysis; Molecular dynamics; Physics; Size effects; Tensors
• ISSN: 0022-4715; 1572-9613
• DOI: 10.1007/BF02770768

In this work, we show thatin any finite system, the binary friction tensor for two Brownian particlescannot be directly estimated from an evaluation of the microscopic Green-Kubo formula, involving the time integral of force-force autocorrelation functions. This pitfall is associated with a subtle inversion of the thermodynamic and long-time limits and leads to spurious results for the estimates of the friction matrix based on molecular dynamics simulations. Starting from a careful analysis of the coupled Langevin equations for two interacting Brownian particles, we derive a method to circumvent these effects and extract the binary friction tensor from the correlation function matrix of the instantaneous forces exerted by the bath particles on the fixed Brownian particles, and from the relaxation of the total momentum of the bath in afinite system. The general methodology is applied to the case of two hard or soft Brownian spheres in a bath of light particles. Numerical estimates of the relevant correlation functions and of the resulting self and mutual components of the matrix of friction tensors are obtained by molecular dynamics simulations for various spacings between the Brownian particles.