TOWARDS AN APPROPRIATE MODELING OF ENERGY BALANCE IN MOLECULAR DYNAMICS SIMULATIONS OF CONFINED LUBRICATION FILMS

摘要

We propose a new approach to the study of friction in molecularly thin films. The instantaneous occurrence of both momentum and thermal kinetic energy diffusions in the film requires a sophisticated energetic approach. This can be done by identifying the energetic terms which are due to thermal agitation or shearing rather than globally thermostating the system. With this approach, it becomes possible to quantify the energy loss due to friction and to describe the local mechanisms of its dissipation inside the liquid and through the interfaces. Implemented, the method can give more accurate results in molecular dynamics simulations of confined films.