Roaming at constant kinetic energy: Chesnavich's model and the Hamiltonian isokinetic thermostat

DOI10.1134/S1560354719060030zbMATH Open1436.37075arXiv1910.06801OpenAlexW2995045773WikidataQ126585576 ScholiaQ126585576MaRDI QIDQ2297602FDOQ2297602

Authors: Vladimír Krajňák, Gregory S. Ezra, Stephen Wiggins 

Publication date: 20 February 2020

Published in: Regular and Chaotic Dynamics (Search for Journal in Brave)

Abstract: We consider the roaming mechanism for chemical reactions under the nonholonomic constraint of constant kinetic energy. Our study is carried out in the context of the Hamiltonian isokinetic thermostat applied to Chesnavich's model for an ion-molecule reaction. Through an analysis of phase space structures we show that imposing the nonholonomic constraint does not prevent the system from exhibiting roaming dynamics, and that the origin of the roaming mechanism turns out to be analogous to that found in the previously studied Hamiltonian case.

Full work available at URL: https://arxiv.org/abs/1910.06801

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zbMATH Keywords

invariant manifoldschemical reactionnonholonomic constraintphase space structuresroaming

Mathematics Subject Classification ID

Bifurcations of limit cycles and periodic orbits in dynamical systems (37G15) Symmetries and conservation laws, reverse symmetries, invariant manifolds and their bifurcations, reduction for problems in Hamiltonian and Lagrangian mechanics (70H33) Nonholonomic dynamical systems (37J60) Phase plane analysis, limit cycles for nonlinear problems in mechanics (70K05) Periodic, homoclinic and heteroclinic orbits of finite-dimensional Hamiltonian systems (37J46)

Cites Work

• Title not available (Why is that?)
• Thermostats: Analysis and application
• The geometry of reaction dynamics
• Wigner's dynamical transition state theory in phase space: classical and quantum
• The phase space geometry underlying roaming reaction dynamics
• Lagrangian descriptors for two dimensional, area preserving, autonomous and nonautonomous maps
• The role of normally hyperbolic invariant manifolds (NHIMS) in the context of the phase space setting for chemical reaction dynamics
• Impenetrable barriers in phase space for deterministic thermostats
• The Chesnavich model for ion-molecule reactions: a rigid body coupled to a particle

Cited In (6)

• Lagrangian descriptors and the action integral of classical mechanics
• Transport and roaming on the double van der Waals potential energy surface
• Bifurcation study on a degenerate double van der Waals cirque potential energy surface using Lagrangian descriptors
• On ergodicity for multidimensional harmonic oscillator systems with Nosé-Hoover-type thermostat
• Using Lagrangian descriptors to uncover invariant structures in Chesnavich's isokinetic model with application to roaming
• The Chesnavich model for ion-molecule reactions: a rigid body coupled to a particle

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