Phase space structure and transport in a caldera potential energy surface

DOI10.1142/S0218127418300422zbMATH Open1405.37071arXiv1809.06702OpenAlexW3103909484WikidataQ128751720 ScholiaQ128751720MaRDI QIDQ4647437FDOQ4647437

Authors: M. Katsanikas, Stephen Wiggins 

Publication date: 15 January 2019

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

Abstract: We study phase space transport in a 2D caldera potential energy surface (PES) using techniques from nonlinear dynamics. The caldera PES is characterized by a flat region or shallow minimum at its center surrounded by potential walls and multiple symmetry related index one saddle points that allow entrance and exit from this intermediate region.We have discovered four qualitatively distinct cases of the structure of the phase space that govern phase space transport. These cases are categorized according to the total energy and the stability of the periodic orbits associated with the family of the central minimum, the bifurcations of the same family, and the energetic accessibility of the index one saddles. In each case we have computed the invariant manifolds of the unstable periodic orbits of the central region of the potential and the invariant manifolds of the unstable periodic orbits of the families of periodic orbits associated with the index one saddles. We have found that there are three distinct mechanisms determined by the invariant manifold structure of the unstable periodic orbits govern the phase space transport. The first mechanism explains the nature of the entrance of the trajectories from the region of the low energy saddles into the caldera and how they may become trapped in the central region of the potential. The second mechanism describes the trapping of the trajectories that begin from the central region of the caldera, their transport to the regions of the saddles, and the nature of their exit from the caldera. The third mechanism describes the phase space geometry responsible for the dynamical matching of trajectories originally proposed by Carpenter and described in Collins et al. (2014) for the two dimensional caldera PES that we consider.

Full work available at URL: https://arxiv.org/abs/1809.06702

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zbMATH Keywords

chemical reaction dynamicschemical physicschaos and dynamical systems

Mathematics Subject Classification ID

Completely integrable finite-dimensional Hamiltonian systems, integration methods, integrability tests (37J35) Complex behavior and chaotic systems of ordinary differential equations (34C28)

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Cited In (16)

• Bifurcation of dividing surfaces constructed from period-doubling bifurcations of periodic orbits in a caldera potential energy surface
• Phase Space Analysis of the Nonexistence of Dynamical Matching in a Stretched Caldera Potential Energy Surface
• The bifurcations of the critical points and the role of depth in a symmetric Caldera potential energy surface
• Phase space transport in a symmetric Caldera potential with three index-1 saddles and no minima
• The influence of asymmetry on the dynamics associated with a Caldera potential energy surface
• Phase space transport and dynamical matching in a Caldera-type Hamiltonian system
• The nature of reactive and non-reactive trajectories for a three dimensional Caldera potential energy surface
• Bifurcation study on a degenerate double van der Waals cirque potential energy surface using Lagrangian descriptors
• From Poincaré maps to Lagrangian descriptors: the case of the valley ridge inflection point potential
• Detection of dynamical matching in a Caldera Hamiltonian system using Lagrangian descriptors
• The generalization of the periodic orbit dividing surface for Hamiltonian systems with three or more degrees of freedom-III
• The generalization of the periodic orbit dividing surface for Hamiltonian systems with three or more degrees of freedom -- IV
• 3D generating surfaces in Hamiltonian systems with three degrees of freedom. I
• 3D generating surfaces in Hamiltonian systems with three degrees of freedom. II
• 2D generating surfaces and dividing surfaces in Hamiltonian systems with three degrees of freedom
• Periodic orbit dividing surfaces in a quartic Hamiltonian system with three degrees of freedom. I

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