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首页> 外文期刊>The Journal of Chemical Physics >Perspective: Stochastic algorithms for chemical kinetics
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Perspective: Stochastic algorithms for chemical kinetics

机译:透视图:化学动力学的随机算法

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摘要

We outline our perspective on stochastic chemical kinetics, paying particular attention to numerical simulation algorithms. We first focus on dilute, well-mixed systems, whose description using ordinary differential equations has served as the basis for traditional chemical kinetics for the past 150 years. For such systems, we review the physical and mathematical rationale for a discrete-stochastic approach, and for the approximations that need to be made in order to regain the traditional continuous-deterministic description. We next take note of some of the more promising strategies for dealing stochastically with stiff systems, rare events, and sensitivity analysis. Finally, we review some recent efforts to adapt and extend the discrete-stochastic approach to systems that are not well-mixed. In that currently developing area, we focus mainly on the strategy of subdividing the system into well-mixed subvolumes, and then simulating diffusional transfers of reactant molecules between adjacent subvolumes together with chemical reactions inside the subvolumes.
机译:我们概述了关于随机化学动力学的观点,尤其要注意数值模拟算法。我们首先关注稀释的,混合良好的系统,在过去的150年中,使用常微分方程对其的描述已成为传统化学动力学的基础。对于这样的系统,我们回顾了离散随机方法的物理和数学原理,以及为了重新获得传统的连续确定性描述而需要进行的近似计算。接下来,我们注意到随机处理僵硬系统,罕见事件和敏感性分析的一些更有前途的策略。最后,我们回顾了最近的一些尝试,以将离散随机方法适应和扩展到未充分混合的系统。在当前的开发区域中,我们主要关注将系统细分为充分混合的子体积,然后模拟反应物分子在相邻子体积之间的扩散转移以及子体积内部的化学反应的策略。

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