Modeling phenolic (aero)gels: A computational approach

Kurzfassung

Phenolic aerogels are highly open-porous nanostructured materials in which the gaseous phase occupies more than 90% of their volume. Owing to their architecture, they exhibit multifunctional properties such as, very low density, large surface areas, high pore volume, and very low thermal conductivity[1-3]. This makes the phenolic aerogels find applications in a wide range of sectors [4-7]. The most well studied amongst the phenolic aerogels are the ones obtained from the polycondensation of resorcinol with formaldehyde[8]. With lab-based materials development, it can be inferred that the RF (resorcinol-formaldehyde) chemistry plays a pivotal role in the final gelled material features. To this end, paving the way towards a rational design of experiments involving these phenolic aerogels, it is of utmost importance to understand the sol-gel chemistry of these systems from a bottom-up level, namely molecular design. However, in the context of aerogels, this is a far less explored territory. Molecular design of such phenolic aerogels can not only enhance our understanding of the structure-property relations in these material systems, but also accelerate the rapid development of such materials. This can be achieved by optimizing process conditions, namely temperature, pressure, pH, precursor concentrations, together with data-driven approaches, thus, finally realizing into new molecularly-architectured (aero)gel systems. In this poster, a novel approach towards the design of RF gelation, resulting in a highly porous network, at the molecular level will be demonstrated. To this end, ca. 50,000 RF monomer molecules will be initialized and the reaction chemistry will be simulated within the newly proposed framework. The models, with varying densities, will be characterized for their curvature of pore walls and voids along with the pore-size distributions and the surface areas.