University of Erlangen-Nuremberg, Institute of Particle Technology
Abstract
Poiseuille flow of a liquid in a nano-channel is simulated by molecular dynamics by embedding the fluid particles in a uniform force field. The channel is periodic in y and z directions and along x direction it is bounded by atomic walls. The imposition of the body force generates heat in the system leading to shear heating and a non-uniform temperature rise across the channel. In this nonequilibrium system, one can attempt to control temperature in different ways: velocity rescaling, thermostats or wall-fluid coupling. We evaluate and compare different methods critically by analyzing the fluctuations and time averaged quantities from various simulations. When particles will be inserted into the flow, it is expected that the dynamics will depend on the thermostat chosen. First observations show little influence of the thermostats on single tracer particles – this needs further study
