Understanding Slide-Ring Gels via Computer Simulation: Formation, Topology, and Mechanical Properties

Slide-ring gels are innovative materials characterized by their unique mechanical interlocking structures, where sliding rings, acting also as cross-linking points, are threaded onto a backbone chain, forming a dynamic and adaptable network with distinctive mechanical behaviors. The origin of these specific behaviors is attributed to the unique network structure (the slidable cross-linking points in the network), which is further dependent on the reaction conditions that generate it. In this study, we systematically investigated the reaction kinetics of the slide-ring gels, as well as their topological structures and mechanical properties. Results suggest that the reaction kinetics of slide-ring gels in the early stage can be well described by the second-order reaction equationμ(t)=1−1k′t+1. In the late stage, however, the reaction slows down due to geometrical constraints, reduced chain mobility, and steric shielding that progressively trap the remaining reactive sites. Additionally, the reaction conditions significantly determine whether connections are random or exhibit an “induction effect”. Systems with the “induction effect” show an increase in dimer formation. Furthermore, by examining the material strength, we perform an in-depth characterization of the dynamic behavior of components during the tensile process, which is essentially governed by the network structure. This study helps to reveal the relationship between the reaction kinetics and structural performance of slide-ring gels, and further provides valuable guidance for the optimization and design of high-performance materials.