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Computational design of biopolymer aerogels and predictive modelling of their nanostructure and mechanical behaviour

Chandrasekaran, Rajesh and Hillgärtner, Markus and Ganesan, Kathirvel and Milow, Barbara and Itskov, Mikhail and Rege, Ameya Govind (2021) Computational design of biopolymer aerogels and predictive modelling of their nanostructure and mechanical behaviour. Scientific Reports, 11, p. 10198. Nature Publishing Group. doi: 10.1038/s41598-021-89634-1. ISSN 2045-2322.

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Official URL: https://www.nature.com/articles/s41598-021-89634-1#


To address the challenge of reconstructing or designing the three-dimensional microstructure of nanoporous materials, we develop a computational approach by combining the random closed packing of polydisperse spheres together with the Laguerre–Voronoi tessellation. Open-porous cellular network structures that adhere to the real pore-size distributions of the nanoporous materials are generated. As an example, κ-carrageenan aerogels are considered. The mechanical structure–property relationships are further explored by means of finite elements. Here we show that one can predict the macroscopic stress–strain curve of the bulk porous material if only the pore-size distributions, solid fractions, and Young’s modulus of the pore-wall fibres are known a priori. The objective of such reconstruction and predictive modelling is to reverse engineer the parameters of their synthesis process for tailored applications. Structural and mechanical property predictions of the proposed modelling approach are shown to be in good agreement with the available experimental data. The presented approach is free of parameter-fitting and is capable of generating dispersed Voronoi structures.

Item URL in elib:https://elib.dlr.de/142270/
Document Type:Article
Title:Computational design of biopolymer aerogels and predictive modelling of their nanostructure and mechanical behaviour
AuthorsInstitution or Email of AuthorsAuthor's ORCID iDORCID Put Code
Chandrasekaran, RajeshRWTH Aachen UniversityUNSPECIFIEDUNSPECIFIED
Hillgärtner, MarkusRWTH Aachen UniversityUNSPECIFIEDUNSPECIFIED
Milow, BarbaraUNSPECIFIEDhttps://orcid.org/0000-0002-6350-7728UNSPECIFIED
Rege, Ameya GovindUNSPECIFIEDhttps://orcid.org/0000-0001-9564-5482UNSPECIFIED
Date:13 May 2021
Journal or Publication Title:Scientific Reports
Refereed publication:Yes
Open Access:Yes
Gold Open Access:Yes
In ISI Web of Science:Yes
Page Range:p. 10198
Publisher:Nature Publishing Group
Keywords:computational design, biopolymer aerogel, Voronoi-tesselation, sphere-packing, mechanical properties
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 (old)
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 08:15
Last Modified:23 Oct 2023 08:42

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