Exploring cellulose carbonization pathways using reactive force field methods

Research output: Contribution to conferenceConference AbstractScientificpeer-review

Abstract

Carbon materials are important for our everyday life, as they are essential components in a range of products from electrical devices to fiber reinforced plastics. Currently used carbon materials are almost solely produced from non-renewable precursors, and there is a growing need for sustainable alternatives. One of the candidates is cellulose, which is both renewable and abundantly available. Unfortunately, cellulose-based carbon materials remain notably inferior to fossil-based ones, largely because carbon structure formation in cellulose pyrolysis is not adequately understood.

In our ongoing work, we study the chemical and structural pathways of cellulose carbonization using atomistic simulations based on the ReaxFF reactive force field. We both evaluate the capability of the method to reproduce known reactions and products of cellulose pyrolysis, and predict reactions that lead to amorphous condensed phase structures at early stages of the carbonization process. Our modelling work is linked to an experimental campaign to understand the transformation of cellulose into an intermediate thermostable condensed phase and ultimately carbon.

Our first modelling studies focus on the mechanism and kinetics of chain scission at high temperatures and heating rates, which are accessible using (unbiased) molecular dynamics (MD) simulations. Many of the predictions are compatible with mechanisms proposed for cellulose fast pyrolysis, but the absence of anhydrosugar forming reactions suggests that the high temperatures might hinder correspondence with practical conditions. To confirm that this is not a shortcoming of the force field, we are performing systematic force field evaluation for cellulose. Moreover, we study crosslinking reactions between cellulose chains at significantly lower temperatures using biased MD simulations. Simulations with cellulose only show no crosslinking, whereas cellulose and maltosan produce stable crosslinks, as does maltosan only. This suggests that levoglucosan end groups could play a role in the formation of an amorphous cross-linked network.
Original languageEnglish
Number of pages1
Publication statusPublished - 10 Sept 2024
MoE publication typeNot Eligible
EventFibRe International Conference 2024 - Chalmers University of Technology, Gothenburg, Sweden
Duration: 10 Sept 202412 Sept 2024
https://fibre2024.treesearch.se/

Conference

ConferenceFibRe International Conference 2024
Country/TerritorySweden
CityGothenburg
Period10/09/2412/09/24
Internet address

Fingerprint

Dive into the research topics of 'Exploring cellulose carbonization pathways using reactive force field methods'. Together they form a unique fingerprint.

Cite this