Efficient binomial leap method for simulating chemical kinetics.
The binomial tau-leaping method of simulating the stochastic time evolution in a reaction system uses a binomial random number to approximate the number of reaction events. Theory implies that this method can avoid negative molecular numbers in stochastic simulations when a larger time step tau is used. Presented here is a modified binomial leap method for improving the accuracy and application range of the binomial leap method. The maximum existing population is first defined in this approach in order to determine a better bound of the number reactions. To derive a general leap procedure in chemically reacting systems, in this method a new sampling procedure based on the species is also designed for the maximum bound of consumed molecules of a reactant species in reaction channel. Numerical results indicate that the modified binomial leap method can be applied to a wider application range of chemically reacting systems with much better accuracy than the existing binomial leap method.
Peng
Xinjun
X
Department of Mathematics, Shanghai University, Shanghai 200444, People's Republic of China. xjpeng@shu.edu.cn
Zhou
Wen
W
Wang
Yifei
Y
D000465:Algorithms; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D003198:Computer Simulation; D007700:Kinetics; D008956:Models, Chemical; D015398:Signal Transduction; D013269:Stochastic Processes