Abstract In the recently introduced concept of Conservatively Perturbed Equilibrium (CPE), a chemical system is instantaneously perturbed from equilibrium while keeping the temperature and the total amount of every element constant. The concentrations of the system’s species are then monitored until equilibrium is recovered. If the concentration of a given species was not initially modified by the perturbation, it will change from the initial equilibrium value over a transient evolution back to that equilibrium value. Such an unperturbed species must therefore reach at least one unavoidable extreme concentration value, a maximum or a minimum. For reversible first-order reactions, theoretical and computational procedures are presented in this paper for optimizing the maximal concentration during the transition. The main result is that this reduces the n - dimensional optimization problem of choosing the optimal initial condition and optimal stopping time to n - 1 one-dimensional problems. The developed approach is illustrated by a 4-step cyclic reaction.

中文翻译：

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瞬态浓度极值和保守扰动平衡

摘要 在最近引入的保守扰动平衡 (CPE) 概念中，化学系统在保持温度和每个元素总量不变的情况下，瞬间从平衡状态发生扰动。然后监测系统物质的浓度，直到恢复平衡。如果给定物质的浓度最初没有因扰动而改变，它将从初始平衡值经过短暂的演变变回该平衡值。因此，这种未受干扰的物种必须达到至少一个不可避免的极端浓度值，最大值或最小值。对于可逆的一级反应，本文提出了理论和计算程序，以优化转变过程中的最大浓度。主要结果是，这将选择最优初始条件和最优停止时间的 n 维优化问题简化为 n - 1 一维问题。开发的方法通过 4 步循环反应进行说明。