Deterministic modeling of non-adiabatic solution radical polymerization of n-butyl acrylate in light of runaway prevention

Exploring the Kinetics of Solution Polymerization of Butyl Acrylate for Tailoring a Microstructure at Elevated Temperatures

“…Knowledge of acrylate polymerization kinetics has continued to evolve, as summarized in a review by Ballard and Asua . In particular, backbiting, MCR migration, Beta-Scission, and its effect on the average molar mass and microstructure have been investigated. − The kinetics of polymerization of acrylate monomers has been studied by different research groups. ,,,− Numerous advancements have been made in this regard, particularly through the use of electron spin resonance (ESR) spectroscopy and pulsed laser polymerization (PLP) methods. ,,, Different methodologies have been used to report rate coefficients for various reactions, ,− ,,,− e.g., Beta-Scission, ,, chain transfer to solvent, ,, termination of secondary radicals, ,, and termination of tertiary radicals. , …”

“…Understanding the kinetics of reactions coupled with the enhancement of computing powers enables the development of advanced models for successfully describing polymerization processes . Mathematical modeling that deals with estimating probabilities, mainly through Monte Carlo methods, is a powerful tool for simulating polymerization processes due to the statistical nature of the reactions. ,,− This simulation method can determine the concentration of various reactive species, as well as the number-average molar mass, weight-average molar mass, and chain distributions at any given time, making Monte Carlo simulations a powerful tool in this regard. ,, …”

“…The mechanistic analysis findings empower simultaneous adjustments of the polymer’s branching density, molar mass, and macromonomer content, pivotal for industrial applications. Notably, prior studies have predominantly focused on singular aspects of microstructural features under specific reaction conditions. ,, In contrast, our study pioneers a comprehensive approach, employing simulations of starved solution polymerization of butyl acrylate at elevated temperatures. This methodology enables accurate predictions of all of the key features concurrently.…”

Simulation of Molecular and Particle Properties of Polypropylene Produced in Multizone Circulating Reactors

“…The other is the deterministic method based on a series of differential equations, − where the most prominently employed one is the method of moments (MoM). Most of deterministic methods are simple, efficient, and computationally inexpensive, but they can usually calculate the evolution of averaged characteristics of polymers, inevitably at the expense of molecular details. ,, One solution is to extend the averaged properties to the distributed properties by using the posteriori functions, such as the Schulz–Flory most probable distribution. − In this regard, the conventional MoM combined with suitable posteriori functions have been frequently employed in predicting the distributed properties of various polymerization systems. ,− …”

In‐silico vinyl chloride suspension polymerization: Kinetic modelling, thermal runaway prediction, and prevention

“…In this regard, Yang et al used the S-Z criterion to study the thermal runaway in bulk copolymerization of styrene-acrylonitrile and solution polymerization of nbutyl acrylate, respectively. [40,41] Hub and Jones put forward the H-J criterion, [42] which were adopted by Jiang and co-workers to study the thermal runaway in styrene bulk polymerization. [43] Besides, D'hooge and co-workers studied the non-isothermal polymerization processes and thermal runaway of vinyl monomers with kinetic Monte Carlo (kMC).…”