Berlin 2024 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 32: Developement of Calculation Methods I
MM 32.1: Vortrag
Mittwoch, 20. März 2024, 10:15–10:30, C 243
Insights into Modelling Silica Aerogels: A Computational Approach — Prakul Pandit1, Nina Borzecka1, and •Ameya Rege1,2 — 1Institute of Materials Research, German Aerospace Center, Cologne, Germany — 2School of Computer science and Mathematics, Keele University, Staffordshire, England
In recent years, extensive research has focused on comprehending the structure-property relationships of silica aerogels, aiming to tailor their characteristics for specific applications. Several computational studies describing the network formation in these aerogels have been reported, primarily methods based on the Brownian motion of particles. However, these studies simplify the morphology by assuming monodisperse particles and representing the Brownian motion with a singular numerical parameter of particle step size. Additionally, the gelled structure is assumed to represent the final dried structure. In this study, we introduce a model to emulate the gelation kinetics and material behaviour of silica aerogels. Notably, the model incorporates the polydispersity observed in experimental setups, thereby offering a robust depiction of morphology based on experimentally observed condensation kinetics. A pivotal improvement involves correlating model numerical parameters with experimental data to accurately emulate the physical kinetics of the gelation. Furthermore, we utilise finite element methods to analyse the volumetric contraction experienced by the gelled system during and post-drying. Thus, the model aims to present a better computational understanding of silica aerogels, that is both more precise and representative.
Keywords: aerogels; computational modelling; porous materials; finite element methods