Computational prediction of the molecular configuration of three-dimensional network polymers

Abstract

The three-dimensional arrangement of natural and synthetic network materials determines their application range. Control over the real time incorporation of each building block and functional group is desired to regulate the macroscopic properties of the material from the molecular level onwards. Here we report an approach combining kinetic Monte Carlo and molecular dynamics simulations that chemically and physically predicts the interactions between building blocks in time and in space for the entire formation process of three-dimensional networks. This framework takes into account variations in inter-and intramolecular chemical reactivity, diffusivity, segmental compositions, branch/network point locations and defects. From the kinetic and three-dimensional structural information gathered, we construct structure-property relationships based on molecular descriptors such as pore size or dangling chain distribution and differentiate ideal from non-ideal structural elements. We validate such relationships by synthetizing organosilica, epoxy-amine and Diels-Alder networks with tailored properties and functions, further demonstrating the broad applicability of the platform.

State‐Of‐The‐Art Quantification of Polymer Solution Viscosity for Plastic Waste Recycling

“…Also kinetic modeling has been applied and chemical structure property relations can there be derived, as also recently put forward for polymer networks. [100]…”

Connecting Gas-Phase Computational Chemistry to Condensed Phase Kinetic Modeling: The State-of-the-Art

“…A realistic description of a chemical reaction in solution requires the sampling of all possible configurations of the solvent molecules around the solute, which can be achieved through molecular dynamics (MD) simulations. The reader is referred to previous work on the description of the principles of MD simulations as such [134]. For large systems, the computational costs are too high though.…”

Combining Chromatographic, Rheological, and Mechanical Analysis to Study the Manufacturing Potential of Acrylic Blends into Polyacrylic Casts

“…BA is widely used as a comonomer to enhance flexibility and increase impact strength [1,22,28]. EGDMA and EGDA have two vinyl groups, which allows them to form crosslinked systems and ultimately networks and to also strengthen the polymer mechanical properties [25,30,[61][62][63].…”

“…BA is widely used as a comonomer to enhance flexibility and increase impact strength [1,22,28]. EGDMA and EGDA have two vinyl groups, which allows them to form crosslinked systems and ultimately networks and to also strengthen the polymer mechanical properties [25,30,[61][62][63]. A limited number of studies have systematically investigated the relationship between the acrylic blend proportions and final material/macroscopic properties.…”