Modelling and parameter estimation of trans‐β‐farnesene coordination polymerization

Abstract

trans‐β‐Farnesene is a bio‐derived terpene monomer that can polymerize, generating polymers with properties that can be similar to the properties of conventional petroleum‐derived polymers. For this reason, in the present study, several coordination polymerizations of trans‐β‐farnesene are carried out using the Ziegler–Natta catalyst system composed by neodymium versatate (NdV3), diisobutylaluminum hidride (DIBAH), and dimethyldichlorosilane (DMDCS) in order to evaluate the influence of key operation variables on the control of average molar masses and monomer conversion. A phenomenological model is proposed to describe the coordination polymerization of trans‐β‐farnesene, and the kinetic parameters required to simulate the reactions are estimated. The initial concentration of DIBAH used as a chain transfer agent (CTA) is calculated by a data reconciliation procedure since this very active compound can participate in undesired side reactions. It is shown that the initial monomer, DIBAH, and NdV3 concentrations exert strong influences on the monomer conversion and average molar masses of (poly)farnese while the temperature effect is not so pronounced. The proposed kinetic mechanism was able to predict well the experimental data collected during the reactions, with the successful reconciliation of CTA concentrations and estimation of model parameters.

One-step Synthesis of Fully Biobased Two-Sided Tapered ABA-type Thermoplastic Elastomers

“…Farnesene is mostly derived from sugar cane, a renewable feedstock, albeit with the drawback of competing with the human food chain. It is an industrially relevant compound studied for its use as a sustainable alternative for rubber (commercialized by Kuraray and Amyris ), jet fuels, tires, and polyurethanes. This and ongoing investigations for alternative feedstocks for microbacterial production will likely result in farnesene becoming price-competitive in the future. − …”