Controlling reaction dynamics in chemical model systems through external driving

DOI10.1016/J.PHYSD.2021.133013MaRDI QIDQ2077611zbMATH OpenOpenAlexFDO

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

Publication date 21 February 2022

Published in Physica D (Search for Journal in Brave)

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)

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.

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Cites work

• A Simplex Method for Function Minimization
• A simplicial homology algorithm for Lipschitz optimisation
• Bifurcations of normally hyperbolic invariant manifolds in analytically tractable models and consequences for reaction dynamics
• Brownian motion in a field of force and the diffusion model of chemical reactions
• Dynamics and bifurcations on the normally hyperbolic invariant manifold of a periodically driven system with rank-1 saddle
• Finding NHIM: identifying high dimensional phase space structures in reaction dynamics using Lagrangian descriptors
• On the distribution of points in a cube and the approximate evaluation of integrals
• The geometry of reaction dynamics
• The phase space geometry underlying roaming reaction dynamics
• The role of normally hyperbolic invariant manifolds (NHIMS) in the context of the phase space setting for chemical reaction dynamics

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

Describes a project that uses

Uses Software

• SHGO
• Python
• SciPy

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