Modelling phenolic (aero)gels: a computational approach

Abstract

Phenolic aerogels are nanostructured materials with over 90% of their volume occupied by the gaseous phase, offering low density, large surface areas, high pore volume, and minimal thermal conductivity. Derived mainly from the polycondensation of resorcinol with formaldehyde, these aerogels find diverse applications. The RF chemistry (resorcinol-formaldehyde) significantly influences their properties, warranting a bottom-up understanding of sol-gel chemistry for rational experiments. Despite being less explored in aerogels, molecular design holds immense potential to enhance structure-property relations and accelerate material development. This involves optimizing conditions (temperature, pressure, pH, precursor concentrations) and employing data-driven approaches. The poster presents a novel approach to RF gelation design at the molecular level, simulating the reaction chemistry for approximately 50,000 RF monomer molecules within a proposed framework. Characterization includes varying densities, pore wall curvature, voids, pore-size distributions, and surface areas. This strategy aims to propel the development of new molecularly-architected aerogel systems by combining experimental optimization and data-driven simulations.