互联反应网络中速率控制的程度

IF 13.1 1区 化学 Q1 CHEMISTRY, PHYSICAL
Ting C. Lin,  and , Aditya Bhan*, 
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引用次数: 0

摘要

在相互连接的网络中,整体反应表现出净、正、逆速率,这些速率由目标途径中的本构基本步骤和导致替代产物的分支基本步骤共同控制。因此,分支路径中的步骤表现出负净、正向和反向的速率控制程度,因为它们减少了所需产物的反应通量。在这里,我们将速率控制的正向和反向程度置于动力学阻力(速率的逆)的背景下,并利用动力学阻力的可加性来解耦互联网络中由本构基本步骤和分支点(节点物种)贡献的动力学驱动力。无论网络的连通性如何,正向和反向的速率控制程度在平衡状态下收敛。在平衡之外,我们确定了互联网络的两个关键特征:化学计量规则性──所有的化学计量数都是统一的──和节点物质周围的途径对称──分支途径具有相同的速率常数、化学计量和物质浓度/活性──这导致(i)在所有反应范围内,正向、反向和最终的净速率控制程度相等;(ii)正向和反向速率控制程度分别表现出恒定的偏移量。我们的论述进一步提供了化学计量不规则性和途径不对称性对正向和反向速率控制程度的影响的数学描述。总之,本文详细介绍了网络(内部)连通性和化学计量学对反应动力学的影响,并在此过程中,建立了在正向和反向速率控制程度的公式中捕捉这些影响作为附加项的一般协议。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Degrees of Rate Control in Interconnected Reaction Networks

Degrees of Rate Control in Interconnected Reaction Networks

Degrees of Rate Control in Interconnected Reaction Networks

Overall reactions in interconnected networks exhibit net, forward, and reverse rates that are governed by both constitutive elementary steps in the pathway of interest and branching elementary steps that lead to alternative products. Accordingly, steps in branching pathways exhibit negative net, forward, and reverse degrees of rate control, as they reduce reaction flux to the desired product. We here contextualize the forward and reverse degrees of rate control in terms of kinetic resistances (inverse of rates) and leverage the additive nature of kinetic resistance to decouple kinetic driving forces contributed by constitutive elementary steps and branching points (nodal species) in interconnected networks. Regardless of the network connectivity, forward and reverse degrees of rate control are shown to converge at equilibrium. Away from equilibrium, we identify two critical features of interconnected networks: stoichiometric regularity─condition where all stoichiometric numbers are unity─and pathway symmetry around nodal species─condition where branching pathways share the same rate constants, stoichiometry, and species concentrations/activities─that result in (i) equal forward, reverse, and consequently net degrees of rate control and (ii) forward and reverse degrees of rate control that exhibit constant offsets, respectively, across all extents of reaction. Our discourse further provides a mathematical description for the influence of stoichiometric irregularity and pathway asymmetry on forward and reverse degrees of rate control. Altogether, the presented work details the effects of network (inter)connectivity and stoichiometry on reaction kinetics and, in doing so, establishes general protocols for capturing these effects as additive terms in the formulation of forward and reverse degrees of rate control.

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来源期刊
ACS Catalysis
ACS Catalysis CHEMISTRY, PHYSICAL-
CiteScore
20.80
自引率
6.20%
发文量
1253
审稿时长
1.5 months
期刊介绍: ACS Catalysis is an esteemed journal that publishes original research in the fields of heterogeneous catalysis, molecular catalysis, and biocatalysis. It offers broad coverage across diverse areas such as life sciences, organometallics and synthesis, photochemistry and electrochemistry, drug discovery and synthesis, materials science, environmental protection, polymer discovery and synthesis, and energy and fuels. The scope of the journal is to showcase innovative work in various aspects of catalysis. This includes new reactions and novel synthetic approaches utilizing known catalysts, the discovery or modification of new catalysts, elucidation of catalytic mechanisms through cutting-edge investigations, practical enhancements of existing processes, as well as conceptual advances in the field. Contributions to ACS Catalysis can encompass both experimental and theoretical research focused on catalytic molecules, macromolecules, and materials that exhibit catalytic turnover.
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