Search / Korean Journal of Chemical Engineering
HWAHAK KONGHAK,
Vol.23, No.5, 337-347, 1985
Belousov-Zhabotinskii반응의 Temporal Oscillations과 Spatial Oscillations에 대한 Monte Carlo 시뮬레이션
Monte Carlo Simulation on Temporal and Spatial Oscillations of the Belousov-Zhabotinskii Reaction
균일반응계의 시간거동을 수치적으로 모사할 수 있는 Monte Carlo algorithm을 확산과정을 포함하도록 확장하였다. 이 확장된 algorithm을 Belousov-Zhabontinskii반응에 대한 Oregonator모델에 적용하여 Spatial Oscillations현상을 고찰하였다.
본 연구결과에 의하면 Belousov-Zhabotinskii반응의 trigger wave velocity는 주어진 조건에서 결정된 속도로 일정하게 전진하였으며, wave velocity는 수소이온(H+)과 bromate이온(BrO3-)농도의 제곱근에 1차적으로 비례하여 증가하였다.
균일반응계에 대한 Monte Carlo algorithm을 사용하여 Belousov-Zhabotinskii반응의 temporal oscillations현상을 고찰한 결과 54초의 oscillations주기를 얻었으며, 중간체농도는 상평면에서 limit cycle거동을 보였다. 또한 Monte Carlo방법을 사용하여 구한 결과들을 실험값 및 다른 방법을 사용한 수치계산과 비교검토하였다.
A Monte Carlo Algorithm, capable of simulating numerically the time behavior of a spatially homogeneous reaction system, is expanded to include diffusion process. This expanded algorithm is applied to the Oregonator model of the Belousov-Zhabotinskii reaction to study the phenomenon of spatial oscillations. The results show that trigger waves travel at constant velocity which is uniquely determined by the given properties of the system and the velocity of trigger wave propagation increases linearly with the square root of both [H+] and [BrO3-].
The Monte Carlo algorithm for a homogeneous reaction system is also applied to the Oregonator model of the Belousov-Zhabotinskii reaction to study the phenomenon of temporal oscillations. The results show that the period of oscillation is 54 sec and the concentrations of intermediates exhibit the limit cycle behavior in phase plane. These results from the Monte Carlo algorithm are compared with the previous experimental results and with the simulation results obtained by a finite difference method.