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Modeling and Simulation of the Aggregation and the Structural and Mechanical Properties of Silica Aerogels

Abdusalamov, Rasul and Scherdel, Christian and Itskov, Mikhail and Milow, Barbara and Reichenauer, Gudrun and Rege, Ameya Govind (2021) Modeling and Simulation of the Aggregation and the Structural and Mechanical Properties of Silica Aerogels. Journal of Physical Chemistry B, 125 (7), pp. 1944-1950. American Chemical society (ACS). doi: 10.1021/acs.jpcb.0c10311. ISSN 1520-6106.

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Official URL: https://pubs.acs.org/doi/10.1021/acs.jpcb.0c10311

Abstract

Mechanical properties of aerogels are controlled by the connectivity of their network. In this paper, in order to study these properties, computational models of silica aerogels with different morphological entities have been generated by means of the diffusion-limited cluster–cluster aggregation (DLCA) algorithm. New insights into the influence of the model parameters on the generated aerogel structures and on the finite deformation under mechanical loads are provided. First, the structural and fractal properties of the modeled aerogels are investigated. The dependence of morphological properties such as the particle radius and density on these properties is studied. The results are correlated with experimental small-angle X-ray scattering (SAXS) data of a silica aerogel. The DLCA models of silica aerogels are analyzed for their mechanical properties with finite element simulations. There, the aerogel particles are modeled as nodes and the interparticle bonds as beam elements to account for bond stretching, bending, and torsion. The scaling relation between the elastic moduli E and relative density ρ, E ∝ ρm, is investigated and the exponent m = 3.61 is determined. Backbone paths evidently appear in the 3-d network structure under deformation, while the majority of the bonds in the network do not bear loads. The sensitivity of particle neck-sizes on the mechanical properties is also studied. All the results are shown to be qualitatively as well as quantitatively in agreement with the experimental data or with the available literature.

Item URL in elib:https://elib.dlr.de/141124/
Document Type:Article
Title:Modeling and Simulation of the Aggregation and the Structural and Mechanical Properties of Silica Aerogels
Authors:
AuthorsInstitution or Email of AuthorsAuthor's ORCID iD
Abdusalamov, RasulRWTH Aachen UniversityUNSPECIFIED
Scherdel, ChristianZAE BayernUNSPECIFIED
Itskov, MikhailRWTH Aachen UniversityUNSPECIFIED
Milow, BarbaraUNSPECIFIEDhttps://orcid.org/0000-0002-6350-7728
Reichenauer, GudrunZAE BayernUNSPECIFIED
Rege, Ameya GovindUNSPECIFIEDhttps://orcid.org/0000-0001-9564-5482
Date:10 February 2021
Journal or Publication Title:Journal of Physical Chemistry B
Refereed publication:Yes
Open Access:Yes
Gold Open Access:No
In SCOPUS:Yes
In ISI Web of Science:Yes
Volume:125
DOI:10.1021/acs.jpcb.0c10311
Page Range:pp. 1944-1950
Publisher:American Chemical society (ACS)
ISSN:1520-6106
Status:Published
Keywords:silica aerogel, modeling, simulation, fractal, diffusion-limited cluster-cluster aggregation, mechanical
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 - NGC Fahrzeugstruktur II
Location: Köln-Porz
Institutes and Institutions:Institute of Materials Research > Aerogels and Aerogel Composites
Deposited By: Rege, Dr. Ameya Govind
Deposited On:17 May 2021 08:12
Last Modified:01 Jun 2022 03:00

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