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Efficient binomial leap method for simulating chemical kinetics

机译:模拟化学动力学的有效二项式跳跃法

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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.
机译:模拟反应系统中随机时间演化的二项式tau-leaping方法使用二项式随机数来近似反应事件的数量。从理论上讲,当使用较大的时间步长tau时,该方法可以避免随机模拟中的负分子数。这里提出了一种改进的二项式跳跃方法,以提高二项式跳跃方法的准确性和应用范围。首先确定此方法中的最大现有种群,以便确定数量反应的更好界限。为了在化学反应系统中获得一般的跳跃程序,在这种方法中,还设计了一种基于物质的新采样程序,以最大程度地限制反应通道中反应物物种的消耗分子。数值结果表明,改进的二项式跳跃法可以比现有的二项式跳跃法更广泛地应用于化学反应系统。

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