Controlling reaction dynamics in chemical model systems through external driving

DOI10.1016/J.PHYSD.2021.133013zbMATH Open1485.92182arXiv2109.12592OpenAlexW3197871109MaRDI QIDQ2077611FDOQ2077611

Jörg Main, Robin Bardakcioglu, Johannes Reiff, R. Hernández, Matthias Feldmaier

Publication date: 21 February 2022

Published in: Physica D (Search for Journal in Brave)

Abstract: The rate of a chemical reaction can often be determined by the properties of a rank-1 saddle and the associated transition state separating reactants and products. We have found evidence that such rates can be controlled and even enhanced by external driving in at least one such system. Specifically, we analyze a reactive model in two degrees of freedom that has been used earlier to describe driven chemical reactions. Therein, changes in the external driving can lead to a local maximum of the decay rate constant or even to bifurcations of periodic trajectories on the normally hyperbolic invariant manifold (NHIM) corresponding to the transition state. Inspired by these bifurcations, we show that in this case, the dynamics on the NHIM can be connected to the geometry of reactive trajectories and to reaction probabilities of Maxwell-Boltzmann distributed reactant ensembles.

Full work available at URL: https://arxiv.org/abs/2109.12592

zbMATH Keywords

stability analysisnormally hyperbolic invariant manifoldreaction probabilitytransition state theory

Mathematics Subject Classification ID

Classical flows, reactions, etc. in chemistry (92E20)

Cites Work

• A simplicial homology algorithm for Lipschitz optimisation
• A Simplex Method for Function Minimization
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• Brownian motion in a field of force and the diffusion model of chemical reactions
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• The geometry of reaction dynamics
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• The role of normally hyperbolic invariant manifolds (NHIMS) in the context of the phase space setting for chemical reaction dynamics
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Cited In (4)

• Introduction to special issue: Chaos indicators, phase space and chemical reaction dynamics
• Controlled reversibility in reaction systems
• Vibrational control of chemical reactions in a CSTR with delayed recycle stream
• Transition state theory characterizes thin film macrospin dynamics driven by an oscillatory magnetic field: inertial effects

Uses Software

• SciPy
• Python
• SHGO

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