Finite representation of reaction kinetics in unbounded biopolymer structures

Abstract

Several systems in organic chemistry are so large and complex that formulating the rate equations for their kinetics is difficult. Examples include polymerization of bio-derived materials, such as natural oils and resins, and metabolic oxidation reactions, as in the Krebs cycle. The challenge lies in the diversity of reaction products and their growth in size, which may be unbounded due to the polymerization-like reactions. Here we demonstrate an algorithm that formulates the kinetics of chemical systems of unlimited size in terms of a fine number of fragment species, and therefore, renders such structures tractable for kinetic modelling. We study a complex system of ethyl linoleate polymerization using such an algorithm. Additionally, we show that the algorithm may assist interpreting experimental measurements from electrospray ionization mass spectrometry.