Simulation of different reactional conditions in d-limonene free radical polymerization

Abstract

Limonene is a cyclic monoterpene that has the potential to be used as a monomer in polymer reactions. This compound can be synthesized or obtained through the extraction of oils in agroindustrial residues (citrus peel), allowing its use in large scale applications, such as in the food and cosmetic industry. However, its use as a substitute for polymers from fossil and toxic sources is currently infeasible due to the high rates of chain transfer reactions in the conventional radical polymerizations of such monomer. This fact dramatically reduces the molar mass of the polymer and hence its impact resistance. This proposal of scientific initiation aims at the development of a mathematical modeling to simulate the poly (limonene) synthesis process and, with this, to analyze reaction conditions and reactor conformations that could increase the conversion of monomer and molar mass of the current polymer process bottleneck - enabling the use of this environmentally friendly material in high impact applications. The modeling will be developed initially for a reactive batch system. Subsequently, a parametric sensitivity analysis will be conducted in order to identify how each reaction characteristic of the model influences the conversion and properties of poly (limonene). With this information, yield and selectivity studies could be conducted in order to provide indications of which reactor or conformation of reactors would improve such properties. (AU)