模拟时滞化学反应系统中的DK-Leap算法  

The DK-Leap algorithm for simulating chemically reacting system with delays

作　　者：彭新俊[1] 王翼飞[1] 

机构地区：[1]上海大学数学系,上海200444

出　　处：《计算机与应用化学》2008年第1期16-22,共7页Computers and Applied Chemistry

基　　金：国家自然科学基金(30571059);国家高科技研究发展计划(863)专项资助项目(2006AA02Z190).

摘　　要：最近发展的可精确模拟时滞化学反应系统的动力学状态的时滞随机模拟算法(delay stochastic simulation algorithm,DSSA)的模拟效率很低。本文提出了一个模拟时滞化学反应系统的加速DK-Leap(Delay K-Leap)算法。DK-Leap算法首先确定满足Leap条件的总反应次数K,然后利用得到τ的概率密度函数随机确定时间区间[t,t+τ)。由于每个反应通道的反应次数由K确定,该算法可得到较好的模拟精度。数值试验表明DK-Leap算法在模拟时滞化学反应系统时能取得很好的性能。The recently proposed delay stochastic simulation algorithm （DSSA） is an exact but inefficient simulation method for numerically simulating the stochastic dynamics of chemically reacting systems with delays. Presented here is the delay K-Leap （DK-Leap） method, an accelerated method for simulating chemically reacting systems with delays, in which the total number of reactions occurring during a leap to be a number K calculated from the leap condition, and time r is randomly determined according to its obtained probability density function. As the number of firings of each reaction channel during a leap satisfies the leap condition, this approach can obtains better simulation accuracy. Numerical experiments show that the DK-Leap algorithm can obtain good performances for simulating chemically reaction systems with delays.

关 键 词：时滞化学反应系统 随机模拟算法 DK-Leap算法 Leap条件 

分 类 号：O644[理学—物理化学]