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Material modelling of cellulose aerogels prepared from biowaste

Jarms, Jannik and Aney, Shivangi and Rege, Ameya (2023) Material modelling of cellulose aerogels prepared from biowaste. 2nd International Conference on Aerogel Inspired Materials, 2023-09-27 - 2023-09-29, San Sebastian, Spanien.

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Official URL: https://conferenceonaerogelinspiredmaterials.com/


In the new project GelSus, lignocellulosic biowaste will be used to develop sustainable cellulose aerogels. A primary goal of the project is to develop a fundamental understanding of the network formation in such aerogels during their synthesis. While existing material models for biopolymer aerogels accurately predict their structure-property relations, they generally do not capture the gelation and its effect on their mechanical and thermal properties [1,2]. To do this, discrete element method coupled with Langevin dynamics is chosen [3]. The cellulose polymer chains are first modelled using a structural model. Results from a density functional theory model are used as parameters in the mesoscopic model. The aggregation of the chains and fibres forming the three-dimensional (3-d) gel network are modelled using a functional model. The functional model further considers four models, viz., a diffusion model, an interaction model, a bond model, and a gelation model. These models and their consequent effect on modelling the gelation process in cellulose aerogels will be demonstrated and validated with experimental data. An outlook towards establishing relations between the gelation mechanism and the resulting mechanical properties will be illustrated. References (1) Rege, A.; Schestakow, M.; Karadagli, I.; Ratke, L.; Itskov, M. Micro-mechanical modelling of cellulose aerogels from molten salt hydrates. Soft Matter 2016, 12 (34), 7079. (2) Chandrasekaran, R.; Hillgärtner, M.; Ganesan, K.; Milow, B.; Itskov, M.; Rege, A. Computational design of biopolymer aerogels and predictive modelling of their nanostructure and mechanical behaviour. Scientific Reports 2021, 11 (1), 10198. (3) Depta, P. N.; Gurikov, P.; Schroeter, B.; Forgacs, A.; Kalmar, J.; Paul, G.; Marchese, L.; Heinrich, S.; Dosta, M. DEM-Based Approach for the Modeling of Gelation and Its Application to Alginate. J Chem Inf Model 2022, 62 (1), 49.

Item URL in elib:https://elib.dlr.de/197871/
Document Type:Conference or Workshop Item (Speech)
Title:Material modelling of cellulose aerogels prepared from biowaste
AuthorsInstitution or Email of AuthorsAuthor's ORCID iDORCID Put Code
Rege, AmeyaUNSPECIFIEDhttps://orcid.org/0000-0001-9564-5482UNSPECIFIED
Refereed publication:Yes
Open Access:No
Gold Open Access:No
In ISI Web of Science:No
Keywords:material model, cellulose, aerogel
Event Title:2nd International Conference on Aerogel Inspired Materials
Event Location:San Sebastian, Spanien
Event Type:international Conference
Event Start Date:27 September 2023
Event End Date:29 September 2023
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 - FFAE - Fahrzeugkonzepte, Fahrzeugstruktur, Antriebsstrang und Energiemanagement
Location: Köln-Porz
Institutes and Institutions:Institute of Materials Research > Aerogels and Aerogel Composites
Deposited By: Rege, Dr. Ameya Govind
Deposited On:18 Oct 2023 11:28
Last Modified:24 Apr 2024 20:58

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