Regensburg 2022 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 10: Poster Session 1

MM 10.29: Poster

Monday, September 5, 2022, 18:00–20:00, P2

Molecular dynamics simulations of porous silica networks — •Hemangi Patel¹, Barbara Milow^1,2, and Ameya Rege¹ — ¹Institut für Werkstoff-Forschung, Abteilung Aerogele und Aerogelverbundwerkstoffe, Deutsches Zentrum für Luft- und Raumfahrt e.V. (DLR), Cologne, Germany — ²Nanostructured Cellular Materials, Institut of Inorganic Chemistry, University of Cologne, Cologne, Germany

Molecular dynamics (MD) simulations offer a significant advantage over experimental procedures to investigate the nanoporous structure in silica-based systems because they present a detailed insight into the atomic-scale phenomena that underlie the formation of the materials* network. In this work, porous silica networks are modelled using MD simulations. α- quartz form of SiO2 is subjected to high temperature and equilibration followed by quenching to obtain amorphous silica structure α- quartz form of SiO2 is subjected to high temperature and equilibration followed by quenching to obtain amorphous silica structure. The negative pressure rupturing approach is then used to obtain a fractal structure. Local minimum energy configuration is obtained using the conjugate gradient scheme for the formation of a stable porous network. The structural evolution of the silica backbone in the network is investigated. This technique is used to obtain porous networks of varying densities. The resulting model systems are investigated for their structural and mechanical properties. Uniaxial tensile and compressive simulations will be presented, and properties such as their Young's modulus will be quantified.