MODELING OF A NANOPARTICLE MOTION IN A NEWTONIAN FLUID: A COMPARISON BETWEEN FLUCTUATING HYDRODYNAMICS AND GENERALIZED LANGEVIN PROCEDURES.

Abstract

A direct numerical simulation adopting an arbitrary Lagrangian-Eulerian based finite element method is employed to simulate the motion of a nanocarrier in a quiescent fluid contained in a cylindrical tube. The nanocarrier is treated as a solid sphere. Thermal fluctuations are implemented using two different approaches: (1) fluctuating hydrodynamics; (2) generalized Langevin dynamics (Mittag-Leffler noise). At thermal equilibrium, the numerical predictions for temperature of the nanoparticle, velocity distribution of the particle, decay of the velocity autocorrelation function, diffusivity of the particle and particle-wall interactions are evaluated and compared with analytical results, where available. For a neutrally buoyant nanoparticle of 200 nm radius, the comparisons between the results obtained from the fluctuating hydrodynamics and the generalized Langevin dynamics approaches are provided. Results for particle diffusivity predicted by the fluctuating hydrodynamics approach compare very well with analytical predictions. Ease of computation of the thermostat is obtained with the Langevin approach although the dynamics gets altered.