Using Lagrangian descriptors to uncover invariant structures in Chesnavich's isokinetic model with application to roaming

DOI10.1142/S0218127420500765zbMATH Open1445.37060arXiv1909.05551OpenAlexW2972758697MaRDI QIDQ5114588FDOQ5114588

Vladimír Krajňák, Gregory S. Ezra, Stephen Wiggins

Publication date: 24 June 2020

Published in: International Journal of Bifurcation and Chaos in Applied Sciences and Engineering (Search for Journal in Brave)

Abstract: Complementary to existing applications of Lagrangian descriptors as an exploratory method, we use Lagrangian descriptors to find invariant manifolds in a system where some invariant structures have already been identified. In this case we use the parametrisation of a periodic orbit to construct a Lagrangian descriptor that will be locally minimised on its invariant manifolds. The procedure is applicable (but not limited) to systems with highly unstable periodic orbits, such as the isokinetic Chesnavich CH4+ model subject to a Hamiltonian isokinetic theromostat. Aside from its low computational requirements, the method enables us to study the invariant structures responsible for roaming in the isokinetic Chesnavich CH4+ model.

Full work available at URL: https://arxiv.org/abs/1909.05551

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zbMATH Keywords

Hamiltonian systeminvariant manifoldsnonholonomic constraintphase space structurereaction dynamicsroamingLagrangian descriptors

Mathematics Subject Classification ID

Simulation of dynamical systems (37M05) Numerical methods for Hamiltonian systems including symplectic integrators (65P10) Discretization methods and integrators (symplectic, variational, geometric, etc.) for dynamical systems (37M15) Computational methods for invariant manifolds of dynamical systems (37M21) Computational methods for attractors of dynamical systems (37M22)

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Cited In (5)

• Revealing roaming on the double Morse potential energy surface with Lagrangian descriptors
• Visualizing the phase space of the HeI\(_2\) van der Waals complex using Lagrangian descriptors
• Unraveling the highly nonlinear dynamics of KCN molecular system using Lagrangian descriptors
• Reactive islands for three degrees-of-freedom Hamiltonian systems
• Investigating the stability and accuracy of a classical mapping variable Hamiltonian for nonadiabatic quantum dynamics

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