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首页> 外文期刊>Bulletin of the Korean Chemical Society >Theory of Diffusion-Influenced Bimolecular Reactions in Solution : Effects of a Stochastic Gating Mode
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Theory of Diffusion-Influenced Bimolecular Reactions in Solution : Effects of a Stochastic Gating Mode

机译:溶液中受扩散影响的双分子反应理论:随机门控模式的影响

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We have investigated the kinetics of diffusion-influenced bimolecular reactions in which one reactant has an internal mode, called the gating mode, that activates or deactivates its reactivity intermittently. The rate law and an expression for the time-dependent rate coefficient have been obtained from the general formalism based on the hierarchy of kinetic equations involving reactant distribution functions. The analytic expression obtained for the steady-state reaction rate constant coincides with the one obtained by Szabo et al., who derived the expression by employing the conventional concentration-gradient approach. For the time-dependent reaction rate coefficient, we obtained for the first time an exact analytic expression in the Laplace domain which was then inverted numerically to give the time-domain results.
机译:我们研究了扩散影响的双分子反应的动力学,其中一种反应物具有内部模式,称为门控模式,该模式间歇性地激活或失活其反应性。基于涉及反应物分布函数的动力学方程的层次结构,已从一般形式主义中获得了速率定律和随时间变化的速率系数的表达式。对于稳态反应速率常数获得的解析表达式与Szabo等人获得的解析表达式一致,后者使用常规的浓度梯度方法得出了该表达式。对于随时间变化的反应速率系数,我们首次在Laplace域中获得了精确的解析表达式,然后对其进行了数值反转以给出时域结果。

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