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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 45: Modeling and Simulation of Soft Matter IV
CPP 45.4: Talk
Thursday, March 21, 2024, 15:45–16:00, H 0111
Modeling phenolic (aero)gels: A computational approach — •Hemangi Patel1, Matthew Addicoat2, Barbara Milow1,3, and Ameya Rege1,4 — 1German Aerospace Center (DLR), Institute of Materials Research, Department of Aerogels and Aerogel Composites, 51147 Cologne, Germany — 2Nottingham Trent University New Hall Clifton Campus — 3Institute of Inorganic Chemistry, University of Cologne, 50939 Cologne, Germany — 4School of Computer Science and Mathematics, Keele University, Staffordshire, ST 5BG, United Kingdom
Phenolic aerogels, comprising over 90% gaseous volume, exhibit low density, large surface areas, high pore volume, and minimal thermal conductivity. Derived mainly from resorcinol-formaldehyde (RF) polycondensation, these aerogels find diverse applications. The sol-gel chemistry significantly influences their properties, demanding a bottom-up understanding. Although less explored, molecular design holds immense potential to enhance structure-property relations and accelerate aerogel development. This involves optimizing conditions (temperature, pH, precursor concentrations) and employing data-driven approaches. This work illustrates 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 development of new molecularly-architected aerogel systems by combining experimental optimization and data-driven simulations.
Keywords: Aerogels; Computational materials; Structure property relations