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.
Keywords:
nonholonomic constraint, phase space structures, invariant manifolds, chemical reaction, roaming.
Citation:
Vladimír Krajnák, Gregory S. Ezra, Stephen Wiggins, “Roaming at Constant Kinetic Energy: Chesnavich's Model and the Hamiltonian Isokinetic Thermostat”, Regul. Chaotic Dyn., 24:6 (2019), 615–627
\Bibitem{KraEzrWig19}
\by Vladim{\'\i}r Krajn\'ak, Gregory S. Ezra, Stephen Wiggins
\paper Roaming at Constant Kinetic Energy: Chesnavich's Model and the Hamiltonian Isokinetic Thermostat
\jour Regul. Chaotic Dyn.
\yr 2019
\vol 24
\issue 6
\pages 615--627
\mathnet{http://mi.mathnet.ru/rcd1029}
\crossref{https://doi.org/10.1134/S1560354719060030}
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Linking options:
https://www.mathnet.ru/eng/rcd1029
https://www.mathnet.ru/eng/rcd/v24/i6/p615
This publication is cited in the following 8 articles:
Vladimír Krajňák, Stephen Wiggins, “Roaming in acetaldehyde”, The Journal of Chemical Physics, 160:24 (2024)
Deepak Somani, Puneet Kumar Patra, Baidurya Bhattacharya, “A variational approach to deriving Hamiltonian functions under non-holonomic constraints — the case of the Gaussian thermostats”, International Journal of Non-Linear Mechanics, 163 (2024), 104738
Katsanikas M. Sanjuan B.A. Montoya F.G. Garcia-Garrido V.J. Wiggins S., “Bifurcation Study on a Degenerate Double Van der Waals Cirque Potential Energy Surface Using Lagrangian Descriptors”, Commun. Nonlinear Sci. Numer. Simul., 105 (2022), 106089
Víctor J. García-Garrido, Stephen Wiggins, “Lagrangian descriptors and the action integral of classical mechanics”, Physica D: Nonlinear Phenomena, 434 (2022), 133206
Ikuo Fukuda, Kei Moritsugu, Yoshifumi Fukunishi, “On Ergodicity for Multidimensional Harmonic Oscillator
Systems with Nosé – Hoover-type Thermostat”, Regul. Chaotic Dyn., 26:2 (2021), 183–204
F. G. Montoya, V. J. Garcia-Garrido, B. Aguilar-Sanjuan, S. Wiggins, “Transport and roaming on the double van der Waals potential energy surface”, Commun. Nonlinear Sci. Numer. Simul., 102 (2021), 105917
M. Katsanikas, V. J. Garcia-Garrido, M. Agaoglou, S. Wiggins, “Phase space analysis of the dynamics on a potential energy surface with an entrance channel and two potential wells”, Phys. Rev. E, 102:1 (2020), 012215
V. Krajnak, G. S. Ezra, S. Wiggins, “Using Lagrangian descriptors to uncover invariant structures in Chesnavich's isokinetic model with application to roaming”, Int. J. Bifurcation Chaos, 30:5 (2020), 2050076
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