@Article{CMAA-2-3,
author = {Yuan, Gao and Zhou, Yufan},
title = {Hamilton Dynamics in Chemical Reactions: The Maupertuis Principle, Transition Paths and Energy Landscape},
journal = {Communications in Mathematical Analysis and Applications},
year = {2023},
volume = {2},
number = {3},
pages = {245--288},
abstract = {<p style="text-align: justify;">In this paper, we explore the Hamilton structures in non-equilibrium
chemical reactions, which is modeled as a random time-changed Poisson process on countable states. Transition paths between multiple steady states in
a chemical reaction is a rare event that can be characterized via the large deviation principle. Compared with the Hamilton principle, we use the Maupertuis
principle to compute the transition paths and the associated energy barriers,
i.e., the rate function in the large deviation principle. Based on the corresponding stationary Hamilton-Jacobi equation, we select a proper stationary viscosity
solution, which in general is not unique, to explicitly compute the energy barriers and the associated optimal control that realizes a transition path. Using
one-dimensional example, we characterize the energy barriers for chemical reactions using a geometric quantity in the phase plane. We also compare the
reaction barriers with the one in the diffusion approximation and show that
the global energy landscape and energy barriers for non-equilibrium chemical
reactions are quite different with its diffusion approximation.</p>},
issn = {2790-1939},
doi = {https://doi.org/10.4208/cmaa.2023-0003},
url = {https://global-sci.com/article/81418/hamilton-dynamics-in-chemical-reactions-the-maupertuis-principle-transition-paths-and-energy-landscape}
}