Monte Carlo Simulation of Photo Induced Atom-Transfer Radical Polymerization for Microscopic Properties

Rui Liu, Xiaowen Lin, Antonios Armaou, Xi Chen

Research output: Chapter in Book/Report/Conference proceedingChapter


Controlled radical polymerization (CRP) is a versatile way to control polymer microscopic structures through establishing a dynamic equilibrium between radical and dormant polymers. Atom transfer radical polymerization (ATRP), a typical case of CRP, has the ability to be conducted in mild conditions and produce uniformly distributed polymers. Moreover, the amount of metal addition can be greatly reduced in ATRP processes with the development of photochemical techniques. Photo induced ATRP (photoATRP) has a significant impact on sustainable production in industry. Modeling the microscopic quantities of polymers for photoATRP systems provides insights into the kinetic characteristics. In this work, a Monte Carlo (MC) approach, based on Gillespie's stochastic simulation algorithm, is developed for the photoATRP processes at microscopic resolution. The length dependency of the individual chains on the radical, dormant, and dead polymer information is captured. The polymerization rate of PhotoATRP is sensitive to light irradiation. The polymerization process model of photoATRP systems based on the MC method for temporal control over polymer growth is established. Kinetic characteristics are studied from the developed model under the condition of light source intermittency. The developed MC model is validated against the deterministic method of moments (MoM) and experimental results.

Original languageEnglish (US)
Title of host publicationComputer Aided Chemical Engineering
PublisherElsevier B.V.
Number of pages6
StatePublished - Jan 2023

Publication series

NameComputer Aided Chemical Engineering
ISSN (Print)1570-7946

All Science Journal Classification (ASJC) codes

  • General Chemical Engineering
  • Computer Science Applications

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