Monte Carlo simulation of photoinduced atom-transfer radical polymerization for dynamic microscopic properties

Abstract

Atom-transfer radical polymerization (ATRP) is a powerful and versatile technique for the synthesis of well-defined polymers with precise control over the molecular weight and architecture. Photoinduced ATRP (photoATRP) is a variant of ATRP based on the transfer of radical polymers through a photochemical process, offering numerous benefits over traditional ATRP, including reduced environmental impact and improved polymer yields. Monte Carlo (MC) simulation is an attractive tool for simulating photoATRP, enabling one to predict microscopic properties of the polymers. In this work, a dynamic Monte Carlo (DMC) model is developed for the photoATRP processes at microscopic resolution. The dependency information of individual chains’ length on the radical, dormant, and dead polymers is captured. Furthermore, the polymerization process simulation of photoATRP systems based on the developed DMC method for temporal control over polymer growth is established. Several facets on the enhancement of temporal control are investigated under the condition of light intermittency.