ReaxFF Study of the Oxidation of Softwood Lignin in View of Carbon Fiber Production

Beste, Ariana

doi:10.1021/ef501901p

Title: ReaxFF Study of the Oxidation of Softwood Lignin in View of Carbon Fiber Production

Journal Article · Mon Oct 06 04:00:00 UTC 2014 · Energy and Fuels

DOI: https://doi.org/10.1021/ef501901p · OSTI ID:1185613

Beste, Ariana ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)

We investigate the oxidative, thermal conversion of softwood lignin by performing molecular dynamics simulations based on a reactive force field (ReaxFF). The lignin samples are constructed from coniferyl alcohol units, which are connected through linkages that are randomly selected from a natural distribution of linkages in softwood. The goal of this work is to simulate the oxidative stabilization step during carbon fiber production from lignin precursor. We find that at simulation conditions where stabilization reactions occur, the lignin fragments have already undergone extensive degradation. The 5-5 linkage shows the highest reactivity towards cyclization and dehydrogenation.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1185613

Journal Information:: Energy and Fuels, Journal Name: Energy and Fuels Journal Issue: 11 Vol. 28; ISSN 0887-0624

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Manufacture and application of lignin-based carbon fibers (LCFs) and lignin-based carbon nanofibers (LCNFs) Fang, Wei; Yang, Sheng; Wang, Xi-Luan Green Chemistry, Vol. 19, Issue 8 https://doi.org/10.1039/c6gc03206k	journal	January 2017
Solvothermal liquefaction of alkali lignin to obtain a high yield of aromatic monomers while suppressing solvent consumption Riaz, Asim; Verma, Deepak; Zeb, Hassan Green Chemistry, Vol. 20, Issue 21 https://doi.org/10.1039/c8gc02460j	journal	January 2018

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