In silico tracking of individual species accelerating progress in macromolecular engineering and design

The beneficial use of computer simulations to track the microstructuralevolution of individual species is highlighted in view of macromolecularengineering and design, considering two case studies on catalyticpolymerization, and both “low” (100) chain lengths, thatis, i) atom transfer radical copolymerization of n-butyl acrylate and styreneaiming at the synthesis of functional macrospecies of “identical’ chain length;and ii) chain shuttling polymerization of ethylene and 1-octene toward theproduction of segmented block copolymers with “soft” and “hard” segments.Model parameters are validated and/or tuned based on literature data. Themodeling strategy supports the future identification of chemical structure–polymer property relationships and is based on the combination of principlesfrom polymer reaction engineering, chemistry, and physics.The beneficial use of computer simulations to track the microstructuralevolution of individual species is highlighted in view of macromolecularengineering and design, considering two case studies on catalyticpolymerization, and both “low” (100) chain lengths, thatis, i) atom transfer radical copolymerization of n-butyl acrylate and styreneaiming at the synthesis of functional macrospecies of “identical’ chain length;and ii) chain shuttling polymerization of ethylene and 1-octene toward theproduction of segmented block copolymers with “soft” and “hard” segments.Model parameters are validated and/or tuned based on literature data. Themodeling strategy supports the future identification of chemical structure–polymer property relationships and is based on the combination of principlesfrom polymer reaction engineering, chemistry, and physics.A