Modeling of the Photostructural Transformations in Biopolymers

Abstract

A comprehensive theoretical and experimental study of the photostructural transformations of acrylic epoxidized soybean oil under the action of ultraviolet light has been carried out. The photopolymerization process is controlled by a free radical mechanism that starts under the influence of light quanta and leads to heating of the material due to the formation of new bonds of the polymer network. In an electric field, a dielectric relaxation process is additionally observed, which is caused by orientational defects in the local structural components of the polymer. Their contribution is estimated by analyzing the entropy of the dielectric constant time series, and the energy and structural properties are modeled using modern tools of computer materials science –machine learning interatomic potentials.

This work was supported in part by the Ministry of Education and Science of Ukraine (projects Nos. 0122U000850, 0122U000874, and 0122U001694), National Research Foundation of Ukraine (project No. 2020.02/0100), Slovak Grant Agency VEGA (project No. 2/0134/21), and Slovak Research and Development Agency (project No. APVV-21-0335). This work has also received funding through the MSCA4Ukraine project (grant No. 1128327), which is funded by the European Union, and the EURIZON project (grant No. 3022), which is funded by the European Union (EURIZON H2020 project) under grant agreement No. 871072. The authors would also like to thank the Armed Forces of Ukraine for providing security to perform this work. This work has become possible only because of the resilience and courage of the Ukrainian Army.