On a positive-preserving, energy-stable numerical scheme to mass-action kinetics with detailed balance

In this paper, we provide a detailed theoretical analysis of the numerical scheme introduced in J. Comput. Phys. 436 (2021) 110253 for the reaction kinetics of a class of chemical reaction networks that satisfies detailed balance condition. In contrast to conventional numerical approximations, which are typically constructed based on ordinary differential equations (ODEs) for the concentrations of all involved species, the scheme is developed using the equations of reaction trajectories, which can be viewed as a generalized gradient flow of physically relevant free energy. The unique solvability, positivity-preserving, and energy-stable properties are proved for the general case involving multiple reactions, under a mild condition on the stoichiometric matrix.

Chun Liu, Cheng Wang, Yiwei Wang · 2024