Multiscale multiagent architecture validation by virtual instruments in molecular dynamics experiments

A multiagent architecture is proposed in order to build a physics laboratory in virtual reality. Thermodynamics experiments are used for its validation. Classical numerical resolution of thermodynamics problems comes up against the number and variability of boundary conditions. Based on molecular dynamics, a multiagent approach is proposed, resting upon agent spatial and temporal autonomy. This approach grants each particle a capacity to identify its environment using both its own clock and perceptive area. Individual molecular properties are injected into thermal and mechanical models, and macroscopic gas behaviors can be detected and quantified by 3D virtual instruments, created in order to involve the user into the simulation. In order to assess its ability to simulate thermodynamic experiments, our method is applied to classical situations, such as the Joule-Gay Lussac experiment or the maxwellian relaxation in a hard-sphere gas. The simulated gas behavior is in good agreement with theoretical results for gases without interaction. Taking into account the volume of the molecules, our method also allows to quantify the mean free path and the average collision time for Neon and Xenon hard-sphere gases at equilibrium. Dynamic speed relaxation from uniform to maxwellian distribution is simulated successfully, and molecular covolume are also measured with such virtual gases. (C) 2010 Published by Elsevier Ltd.