Influence of Polar Groups on the Ability of Polymers to Form Nanopenocox when Heated to Reduce the Fire Hazard of Building Materials

The method for estimating the influence of polar groups on the temperature of the onset of the intense thermal degradation of polymers under heating is proposed. This estimate is based on the equation for calculating this value for the entire repeating link proposed earlier [1-4]. The method is computerized and is included as an integral part of the computer program "Cascade" (INEOS RAS). The calculated estimation is carried out for one of the structures of the rejected cycloaliphatic epoxy resin. The most "weak" group was the group –CO–. The temperature of the onset of intensive thermal degradation of this group is 547 K.

Molecular-Level Investigation of Cycloaliphatic Epoxidised Ionic Liquids as a New Generation of Monomers for Versatile Poly(Ionic Liquids)

Recently, a new generation of polymerised ionic liquids with high thermal stability and good mechanical performances has been designed through novel and versatile cycloaliphatic epoxy-functionalised ionic liquids (CEILs). From these first promising results and unexplored chemical structures in terms of final properties of the PILs, a computational approach based on molecular dynamics simulations has been developed to generate polymer models and predict the thermo–mechanical properties (e.g., glass transition temperature and Young’s modulus) of experimentally investigated CEILs for producing multi-functional polymer materials. Here, a completely reproducible and reliable computational protocol is provided to design, test and tune poly(ionic liquids) based on epoxidised ionic liquid monomers for future multi-functional thermoset polymers.