Logo image
Back
An automated recipe generator for semi-batch solution radical copolymerization via comprehensive stochastic modeling and derivative-free algorithms
Journal article   Peer reviewed

An automated recipe generator for semi-batch solution radical copolymerization via comprehensive stochastic modeling and derivative-free algorithms

Amin Nasresfahani, David Schiavi, Michael C. Grady and Robin A. Hutchinson
Chemical engineering journal (Lausanne, Switzerland : 1996), v 417, 127920
01 Aug 2021
DOI: https://doi.org/10.1016/j.cej.2020.127920

Abstract

kinetic Monte Carlo simulation Radical copolymerization Starved-feed semi-batch Stochastic optimization
[Display omitted] •Comprehensive stochastic modeling of semibatch starved-feed radical copolymerization.•Model used to optimize system while maintaining starved-feed features.•Nonlinear dosing strategy developed for monomer, comonomer, and initiator feeds.•New strategy experimentally assessed by measuring evolution of copolymer properties.•Strategy scaled-up to produce a uniform product while greatly reducing reaction time. Knowledge of the average composition and molecular weights of copolymers containing functional groups is often not enough to ensure product quality, as the distribution of the reactive moieties among the chains affects performance. This work couples a kinetic Monte Carlo model, previously verified as providing an accurate description of the semi-batch radical solution copolymerization of butyl methacrylate with 2-hydroxyethyl methacrylate under constant-feed higher-temperature conditions, with an optimization procedure designed to maintain the robust features of starved-feed operation (with no on-line measurements of reactant concentrations or polymer properties) while reducing batch time and keeping product properties at target values. The optimizer calculated piece-wise time-varying dosing strategies for monomer, comonomer, and initiator feeds that reduced reaction time by 75% while improving the uniformity of the product molecular weight, composition, and non-functional fraction. The strategy was successfully tested in a 1 L lab-reactor, and then scaled to a larger test system of 5 L to demonstrate the feasibility of significantly reducing the total reaction time while simultaneously improving the quality of the resin.

Metrics

16 Record Views
12 citations in Scopus

Details

Logo image