A Feynman Path Integral-like Method for Deriving Reaction-Diffusion Equations

This work is devoted to deriving a more accurate reaction-diffusion equation for an A/B binary system by summing over microscopic trajectories. By noting that an originally simple physical trajectory might be much more complicated when the reactions are incorporated, we introduce diffusion-reaction-diffusion (DRD) diagrams, similar to the Feynman diagram, to derive the equation. It is found that when there is no intermolecular interaction between A and B, the newly derived equation is reduced to the classical reaction-diffusion equation. However, when there is intermolecular interaction, the newly derived equation shows that there are coupling terms between the diffusion and the reaction, which will be manifested on the mesoscopic scale. The DRD diagram method can be also applied to derive a more accurate dynamical equation for the description of chemical reactions occurred in polymeric systems, such as polymerizations, since the diffusion and the reaction may couple more deeply than that of small molecules.

Automated summary

This work derives a more accurate reaction-diffusion equation for an A/B binary system by summing over microscopic trajectories and introduces the DRD diagram method. It is found that there are coupling terms between diffusion and reaction when there is intermolecular interaction, manifesting on the mesoscopic scale. This method can also be applied to describe chemical reactions in polymeric systems.