2015
DOI: 10.3390/polym7040655
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Exploring the Full Potential of Reversible Deactivation Radical Polymerization Using Pareto-Optimal Fronts

Abstract: Abstract:The use of Pareto-optimal fronts to evaluate the full potential of reversible deactivation radical polymerization (RDRP) using multi-objective optimization (MOO) is illustrated for the first time. Pareto-optimal fronts are identified for activator regenerated electron transfer atom transfer radical polymerization (ARGET ATRP) of butyl methacrylate and nitroxide mediated polymerization (NMP) of styrene. All kinetic and diffusion parameters are literature based and a variety of optimization paths, such … Show more

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Cited by 26 publications
(15 citation statements)
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“…Consequently, the actual chain‐growth takes place with lower deactivator amounts and thus a higher ratio of R prop to R deac compared to the tertiary case (Figure f). In other words, the degree of microstructural control can be easily linked to the evolution of the ratio of R prop to R deac with lower values being beneficial, in agreement with earlier work, and as also further illustrated in Figure S4 in Supporting Information, selecting some representative additional batch reactions conditions in Figure S2 (all tertiary R 0 X ).…”
Section: Resultssupporting
confidence: 88%
“…Consequently, the actual chain‐growth takes place with lower deactivator amounts and thus a higher ratio of R prop to R deac compared to the tertiary case (Figure f). In other words, the degree of microstructural control can be easily linked to the evolution of the ratio of R prop to R deac with lower values being beneficial, in agreement with earlier work, and as also further illustrated in Figure S4 in Supporting Information, selecting some representative additional batch reactions conditions in Figure S2 (all tertiary R 0 X ).…”
Section: Resultssupporting
confidence: 88%
“…The observed trends and the differences between the nonisothermal (green lines) and isothermal (red lines) simulations can be explained by an analysis of the reaction rates. As shown in previous modeling studies on NMP it is recommended to focus on (i) the ratio of the propagation to deactivation rate ( R prop /R deac ), (ii) the (conventional) termination rate probability ( P term ), and (iii) the probabilities for additional side reactions, which is in this case restricted to the probability for disproportionation involving nitroxide ( P td ,X ). Supporting Information Figures S.4a–c that R prop /R deac has very high initial values for the nonisothermal case.…”
Section: Resultsmentioning
confidence: 99%
“…No other attempt to use rigorous global sensitivity analysis (GSA) methods in polymerization reaction modeling has been found in the literature so far. Note that here we strictly distinguish between the use of GSA as part of model development and model-based process optimization/control studies that can also bring insight into the influence of model inputs on its outputs, however at the expense of formulating and solving an optimization problem [46,47].…”
Section: Introductionmentioning
confidence: 99%