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

Abstract 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 netw...

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Autores principales:	Rajesh Chandrasekaran, Markus Hillgärtner, Kathirvel Ganesan, Barbara Milow, Mikhail Itskov, Ameya Rege
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/2274f0e386de419987d2c9510bacb93e
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spelling	oai:doaj.org-article:2274f0e386de419987d2c9510bacb93e2021-12-02T16:50:27ZComputational design of biopolymer aerogels and predictive modelling of their nanostructure and mechanical behaviour10.1038/s41598-021-89634-12045-2322https://doaj.org/article/2274f0e386de419987d2c9510bacb93e2021-05-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-89634-1https://doaj.org/toc/2045-2322Abstract 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.Rajesh ChandrasekaranMarkus HillgärtnerKathirvel GanesanBarbara MilowMikhail ItskovAmeya RegeNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-10 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Rajesh Chandrasekaran Markus Hillgärtner Kathirvel Ganesan Barbara Milow Mikhail Itskov Ameya Rege Computational design of biopolymer aerogels and predictive modelling of their nanostructure and mechanical behaviour
description	Abstract 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.
format	article
author	Rajesh Chandrasekaran Markus Hillgärtner Kathirvel Ganesan Barbara Milow Mikhail Itskov Ameya Rege
author_facet	Rajesh Chandrasekaran Markus Hillgärtner Kathirvel Ganesan Barbara Milow Mikhail Itskov Ameya Rege
author_sort	Rajesh Chandrasekaran
title	Computational design of biopolymer aerogels and predictive modelling of their nanostructure and mechanical behaviour
title_short	Computational design of biopolymer aerogels and predictive modelling of their nanostructure and mechanical behaviour
title_full	Computational design of biopolymer aerogels and predictive modelling of their nanostructure and mechanical behaviour
title_fullStr	Computational design of biopolymer aerogels and predictive modelling of their nanostructure and mechanical behaviour
title_full_unstemmed	Computational design of biopolymer aerogels and predictive modelling of their nanostructure and mechanical behaviour
title_sort	computational design of biopolymer aerogels and predictive modelling of their nanostructure and mechanical behaviour
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/2274f0e386de419987d2c9510bacb93e
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Computational design of biopolymer aerogels and predictive modelling of their nanostructure and mechanical behaviour

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