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Chapter 8

Modelling and Simulations of Polysaccharide and Protein Based Aerogels

Molecular dynamics simulations and constitutive modelling have become an integral part of material science. In this chapter, we review the techniques applied to describe the structure and mechanical behaviour of different polysaccharides and polysaccharide based aerogels. Cellulose is the most well studied polysaccharide in this context, and is accordingly considered at length. The micro-mechanical behaviour of these aerogels is briefly addressed and is followed by a discussion on the recently proposed microcell-based modelling approach to describe the tensile and compressive mechanical response of polysaccharide-based aerogels. The challenges faced by these models and possible solutions are also debated. Finally, the ability of the models to predict the mechanical behaviour of polysaccharidic aerogels such as cellulose and κ-carrageenan is demonstrated.

Print publication date: 29 Aug 2018
Copyright year: 2018
Print ISBN: 978-1-78262-765-4
PDF eISBN: 978-1-78262-997-9
ePub eISBN: 978-1-78801-519-6
From the book series:
Green Chemistry Series