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Molecular dynamics simulations of silica aerogels

Patel, Hemangi and Milow, Barbara and Rege, Ameya Govind (2022) Molecular dynamics simulations of silica aerogels. 6th International Seminar on Aerogels, 28.-30. Sep. 2022, Hamburg, Deutschland.

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Abstract

Molecular dynamics (MD) simulations offer a significant advantage over experimental procedures to investigate the sol-gel reactions because they present a detailed insight into the atomic-scale phenomena that underlie the formation of the gel network. In this work, silica aerogel networks with different densities modelled using MD simulations will be presented. The Vashishta potential [1] captures the interatomic behavior, while it accounts for two- and three-body interactions between Si, O, and H atoms. Condensation reactions are simulated and the resulting water molecules are allowed to stay in the system, thus the model mimicks the synthesis of aerogels in autoclaves under high temperature and pressure. The structural evolution of the silica backbone in the network is investigated. To model the supercritical drying, the water molecules are gradually removed from the system. The resulting aerogel 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. Reference [1] Vashishta et al., Physical Review B 41(17): 12197 (1990)

Item URL in elib:https://elib.dlr.de/188743/
Document Type:Conference or Workshop Item (Poster)
Title:Molecular dynamics simulations of silica aerogels
Authors:
AuthorsInstitution or Email of AuthorsAuthor's ORCID iD
Patel, HemangiHemangi.Patel (at) dlr.deUNSPECIFIED
Milow, BarbaraBarbara.Milow (at) dlr.dehttps://orcid.org/0000-0002-6350-7728
Rege, Ameya GovindAmeya.Rege (at) dlr.dehttps://orcid.org/0000-0001-9564-5482
Date:28 September 2022
Refereed publication:Yes
Open Access:No
Gold Open Access:No
In SCOPUS:No
In ISI Web of Science:No
Status:Published
Keywords:molecular dynamics, silica, vashishta, mechanical properties
Event Title:6th International Seminar on Aerogels
Event Location:Hamburg, Deutschland
Event Type:international Conference
Event Dates:28.-30. Sep. 2022
HGF - Research field:Aeronautics, Space and Transport
HGF - Program:Transport
HGF - Program Themes:Road Transport
DLR - Research area:Transport
DLR - Program:V ST Straßenverkehr
DLR - Research theme (Project):V - FFAE - Fahrzeugkonzepte, Fahrzeugstruktur, Antriebsstrang und Energiemanagement
Location: Köln-Porz
Institutes and Institutions:Institute of Materials Research > Aerogels and Aerogel Composites
Deposited By: Rege, Dr. Ameya Govind
Deposited On:27 Oct 2022 08:57
Last Modified:27 Oct 2022 08:57

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