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Modelling and characterization of carbon networks

Patel, Hemangi and Kröner, Jessica and Schwan, Marina and Milow, Barbara and Rege, Ameya Govind (2023) Modelling and characterization of carbon networks. Workshop on Aerogels Characterization and Modelling, 2023-03-29 - 2023-03-31, Debrecen, Hungary.

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Carbon aerogels are highly open-porous solid materials in which a gas occupies more than 90% of their volume. Therefore, they show a low density, a large inner surface area, a high pore volume and high electrical conductivity. These properties make carbon aerogels an excellent candidate for a cathode material for metal-sulphur batteries. The conversion reaction of sulphur and the formation of Li2S cause a large volume expansion, which results in a reduction of electron transport paths and thus a decrease in kinetics. Flexible carbon aerogels with tailored microstructure can accommodate volume expansion due to their ability for reversible deformation up to a certain degree during cycling, thereby resulting in high-performance cells. In this work, we present first experimental results on the synthesis and characterization of stiff and flexible carbon aerogels. Carbon aerogels are synthesized by carbonization of resorcinol-formaldehyde aerogels produced by sol-gel process. Density, pore size and inner surface area of these aerogels are measured to study their potential applications in metal-sulphur batteries. First look into the methodology and results on a first-of-its-kind molecular study on a stiff carbon aerogel-like nanostructures will also be presented. Molecular dynamics (MD) studies present a detailed insight into the atomic-scale phenomena that underlie the formation of the porous network of carbon aerogels. The AIREBO potential3, which is shown to accurately interpret carbon-carbon interactions, is used to simulate the nano-porous carbon network. The mechanical properties of these initial carbon networks are studied under uniaxial compression.

Item URL in elib:https://elib.dlr.de/197854/
Document Type:Conference or Workshop Item (Speech)
Title:Modelling and characterization of carbon networks
AuthorsInstitution or Email of AuthorsAuthor's ORCID iDORCID Put Code
Patel, HemangiUNSPECIFIEDhttps://orcid.org/0000-0002-0939-7062147000680
Milow, BarbaraUNSPECIFIEDhttps://orcid.org/0000-0002-6350-7728UNSPECIFIED
Rege, Ameya GovindUNSPECIFIEDhttps://orcid.org/0000-0001-9564-5482UNSPECIFIED
Date:30 March 2023
Refereed publication:Yes
Open Access:No
Gold Open Access:No
In ISI Web of Science:No
Keywords:Carbon aerogels, molecular dynamics, mechanical properties
Event Title:Workshop on Aerogels Characterization and Modelling
Event Location:Debrecen, Hungary
Event Type:Workshop
Event Start Date:29 March 2023
Event End Date:31 March 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: Patel, Hemangi
Deposited On:20 Nov 2023 09:56
Last Modified:24 Apr 2024 20:58

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