Mechanical simulation of the pressure and the relaxation to thermal equilibrium of a hot and dense rare gas cluster

作者：Gross A; Levine R D^*

来源：Journal of Physical Chemistry B, 2006, 110(47): 24070-24076.

DOI：10.1021/jp065765t

A cold atomic cluster can be very rapidly heated and compressed by a hypersonic impact at a hard surface. The impact can be simulated by computing a classical trajectory for the motion of the atoms. By suddenly confining the hot and dense cluster within a rigid container, it is possible to monitor the time evolution of the force acting on the faces of the container. It is found that the pressure computed this way very rapidly decays to a time-independent value. After a somewhat longer time, this value reproduces the value for the pressure computed as the sum of the kinetic and internal pressures. This agreement is expected for a system in equilibrium. These observations support the conclusion that there is a fast relaxation to thermal equilibrium in these essentially hard-sphere systems. The deviation from equilibrium is primarily due to the propagation of shock waves within the cluster. The equilibrium pressure can reach up to the megabar range.

• 出版日期2006-11-30