화학공학소재연구정보센터
Journal of Physical Chemistry, Vol.100, No.50, 19371-19379, 1996
Molecular-Dynamics Simulations of a Thermochemical System in Bistable and Excitable Regimes
Results of molecular dynamics (MD) simulations for a model thermochemical system in bistable and excitable regimes are reported. Internal fluctuations observed in MD simulations have an important influence on the behavior of the system. This behavior may be qualitatively explained on the basis of phenomenological dynamics. The system is very small (600 particles), but nevertheless, a fair agreement between stationary values of variables and the averages from MD simulations is obtained.