From time dependent incorporation of molecular building blocks to application properties for inorganic and organic three-dimensional network polymers

Abstract The three-dimensional configurational arrangement of natural and synthetic network materials determines their application range. Control of the real time incorporation of each building block, hence, all functional groups is desired so that we can regulate macroscopic properties from the molecular level onwards. Here we interconnect kinetic Monte Carlo simulations from the field of chemical kinetics and molecular dynamic simulations from the field of physics. We visualize for (in)organic network material synthesis how the initial building blocks interact timewise and spatially, accounting for variations in inter- and intramolecular chemical reactivity, diffusivity, segmental compositions, branch/network point locations, and defects. We use the kinetic and three-dimensional structural information to construct structure-property relationships based on molecular descriptors such as the molecular pore size or dangling chain distribution, differentiating between ideal and non-ideal structural elements. The generic nature is illustrated by constructing such relationships for the synthesis of organosilica, epoxy-amine and Diels-Alder based networks.