Wang Yiwei, Liu Chun, Liu Pei, Eisenberg Bob
Department of Applied Mathematics, Illinois Institute of Technology, Chicago, Illinois 60616, USA.
School of Mathematics, University of Minnesota, Minneapolis, Minnesota 55455, USA.
Phys Rev E. 2020 Dec;102(6-1):062147. doi: 10.1103/PhysRevE.102.062147.
We extend the energetic variational approach so it can be applied to a chemical reaction system with general mass action kinetics. Our approach starts with an energy-dissipation law. We show that the chemical equilibrium is determined by the choice of the free energy and the dynamics of the chemical reaction is determined by the choice of the dissipation. This approach enables us to couple chemical reactions with other effects, such as diffusion and drift in an electric field. As an illustration, we apply our approach to a nonequilibrium reaction-diffusion system in a specific but canonical setup. We show by numerical simulations that the input-output relation of such a system depends on the choice of the dissipation.
我们扩展了能量变分方法，使其能够应用于具有一般质量作用动力学的化学反应系统。我们的方法始于能量耗散定律。我们表明，化学平衡由自由能的选择决定，而化学反应的动力学由耗散的选择决定。这种方法使我们能够将化学反应与其他效应（如扩散和电场中的漂移）耦合起来。作为一个例证，我们将我们的方法应用于一个特定但典型设置下的非平衡反应扩散系统。我们通过数值模拟表明，这样一个系统的输入-输出关系取决于耗散的选择。
