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Virtual poster session
Multiscale modeling of biopolymer aerogelsWednesday (07.10.2020) 19:01 - 19:04 Room 1 Part of:
Biopolymer aerogels are finding applications in a very wide spectra, ranging from biomedicines to aircrafts. The morphology of these aerogels is characterized by 3-dimensional interconnected fibrils that give their microstructure a cellular appearance. A predictive micro-mechanical model  for such aerogels along with its validation with experimental data of aerogels from polysaccharides like cellulose, pectin, k-carrageenan, and alginate will be presented. The material model is based on the kinematics of the cell wall fibrils that are modeled as Euler-Bernoulli beams. The measures of the fibril sizes are obtained from the pore-size distribution analysis which are realized from nitrogen desorption isotherms by means of the Barrett-Joyner-Halenda model. Different failure criteria are shown to influence the pore collapse and fibril failure through the network.
All material parameters are either obtained from analyses of the experimental characterizations or from the quantum mechanical simulations based on the density functional theory (DFT). The use of DFT to compute parameters such as the bulk and Young’s modulus of the cell wall fibrils will be discussed. As an example, computation of the elasticity matrix of cellulose from the stresses as obtained from a plane-wave basis set DFT method will be presented.
In the last segment, a brief overview on the application of neural networks to material modeling of such aerogels will be introduced.
1. Rege A, Preibisch I, Schestakow M, Ganesan K, Gurikov P, Milow B, Smirnova I, Itskov M. Correlating Synthesis Parameters to Morphological Entities: Predictive Modeling of Biopolymer Aerogels. Materials. 2018;11(9):1670.