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 00:00:00 EDT 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)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1185613

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

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 29 works

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References (31)

Valorization of Biomass: Deriving More Value from Waste Tuck, C. O.; Perez, E.; Horvath, I. T. Science, Vol. 337, Issue 6095, p. 695-699 https://doi.org/10.1126/science.1218930	journal	August 2012
Trends in bioconversion of lignocellulose: Biofuels, platform chemicals & biorefinery concept Menon, Vishnu; Rao, Mala Progress in Energy and Combustion Science, Vol. 38, Issue 4 https://doi.org/10.1016/j.pecs.2012.02.002	journal	August 2012
A biorefinery processing perspective: Treatment of lignocellulosic materials for the production of value-added products FitzPatrick, Michael; Champagne, Pascale; Cunningham, Michael F. Bioresource Technology, Vol. 101, Issue 23 https://doi.org/10.1016/j.biortech.2010.06.125	journal	December 2010
Pyrolysis of Wood/Biomass for Bio-oil: A Critical Review Mohan, Dinesh; Pittman,, Charles U.; Steele, Philip H. Energy & Fuels, Vol. 20, Issue 3, p. 848-889 https://doi.org/10.1021/ef0502397	journal	May 2006
Sustainability of the Biorefinery Industry for Fuel Production Caldeira-Pires, Armando; da Luz, Sandra; Palma-Rojas, Silvia Energies, Vol. 6, Issue 1 https://doi.org/10.3390/en6010329	journal	January 2013
Role of lignin in a biorefinery: separation characterization and valorization: Separation, characterization, and valorization of lignin for biorefinery Yuan, Tong-Qi; Xu, Feng; Sun, Run-Cang Journal of Chemical Technology & Biotechnology, Vol. 88, Issue 3 https://doi.org/10.1002/jctb.3996	journal	December 2012
The occurrence and reactivity of phenoxyl linkages in lignin and low rank coal Dorrestijn, Edwin; Laarhoven, Lucas J. J.; Arends, Isabel W. C. E. Journal of Analytical and Applied Pyrolysis, Vol. 54, Issue 1-2, p. 153-192 https://doi.org/10.1016/S0165-2370(99)00082-0	journal	March 2000
ReaxFF Study of the Oxidation of Lignin Model Compounds for the Most Common Linkages in Softwood in View of Carbon Fiber Production Beste, Ariana The Journal of Physical Chemistry A, Vol. 118, Issue 5 https://doi.org/10.1021/jp410454q	journal	January 2014
Carbon Fibers: Precursors, Manufacturing, and Properties Frank, Erik; Hermanutz, Frank; Buchmeiser, Michael R. Macromolecular Materials and Engineering, Vol. 297, Issue 6 https://doi.org/10.1002/mame.201100406	journal	May 2012
Recent advances in low-cost carbon fiber manufacture from lignin Baker, Darren A.; Rials, Timothy G. Journal of Applied Polymer Science, Vol. 130, Issue 2 https://doi.org/10.1002/app.39273	journal	April 2013
A new method for stabilizing softwood kraft lignin fibers for carbon fiber production Norberg, Ida; Nordström, Ylva; Drougge, Rickard Journal of Applied Polymer Science, Vol. 128, Issue 6 https://doi.org/10.1002/app.38588	journal	October 2012
Characterization of soda hardwood lignin and the formation of lignin fibers by melt spinning Awal, Abdul; Sain, Mohini Journal of Applied Polymer Science, Vol. 129, Issue 5 https://doi.org/10.1002/app.38911	journal	February 2013
On the characterization and spinning of an organic-purified lignin toward the manufacture of low-cost carbon fiber Baker, Darren A.; Gallego, Nidia C.; Baker, Frederick S. Journal of Applied Polymer Science, Vol. 124, Issue 1 https://doi.org/10.1002/app.33596	journal	October 2011
Lignin-based carbon fibers: Oxidative thermostabilization of kraft lignin Braun, J. L.; Holtman, K. M.; Kadla, J. F. Carbon, Vol. 43, Issue 2, p. 385-394 https://doi.org/10.1016/j.carbon.2004.09.027	journal	January 2005
ReaxFF: A Reactive Force Field for Hydrocarbons van Duin, Adri C. T.; Dasgupta, Siddharth; Lorant, Francois The Journal of Physical Chemistry A, Vol. 105, Issue 41 https://doi.org/10.1021/jp004368u	journal	October 2001
Reactive Potentials for Advanced Atomistic Simulations Liang, Tao; Shin, Yun Kyung; Cheng, Yu-Ting Annual Review of Materials Research, Vol. 43, Issue 1 https://doi.org/10.1146/annurev-matsci-071312-121610	journal	July 2013
ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation Chenoweth, Kimberly; van Duin, Adri C. T.; Goddard, William A. The Journal of Physical Chemistry A, Vol. 112, Issue 5 https://doi.org/10.1021/jp709896w	journal	February 2008
ReaxFF Molecular Dynamics Study of Initial Mechanism of JP-10 Combustion Guo, Feng; Cheng, Xinlu; Zhang, Hong Combustion Science and Technology, Vol. 184, Issue 9 https://doi.org/10.1080/00102202.2012.679714	journal	September 2012
Initiation Mechanisms and Kinetics of Pyrolysis and Combustion of JP-10 Hydrocarbon Jet Fuel Chenoweth, Kimberly; van Duin, Adri C. T.; Dasgupta, Siddharth The Journal of Physical Chemistry A, Vol. 113, Issue 9 https://doi.org/10.1021/jp8081479	journal	March 2009
Mechanism and Kinetics for the Initial Steps of Pyrolysis and Combustion of 1,6-Dicyclopropane-2,4-hexyne from ReaxFF Reactive Dynamics Liu, Lianchi; Bai, Chen; Sun, Huai The Journal of Physical Chemistry A, Vol. 115, Issue 19 https://doi.org/10.1021/jp110435p	journal	May 2011
Simulating the Initial Stage of Phenolic Resin Carbonization via the ReaxFF Reactive Force Field Jiang, De-en; van Duin, Adri C. T.; Goddard, William A. The Journal of Physical Chemistry A, Vol. 113, Issue 25 https://doi.org/10.1021/jp902986u	journal	June 2009
Reactive molecular dynamics simulations of the initial stage of brown coal oxidation at high temperatures Yan, Guochao; Zhang, Zhiqiang; Yan, Kefeng Molecular Physics, Vol. 111, Issue 1 https://doi.org/10.1080/00268976.2012.708443	journal	July 2012
Using the ReaxFF reactive force field for molecular dynamics simulations of the spontaneous combustion of lignite with the Hatcher lignite model Chen, Bo; Diao, Zhi-jun; Lu, Hai-yun Fuel, Vol. 116 https://doi.org/10.1016/j.fuel.2013.07.113	journal	January 2014
Early maturation processes in coal. Part 2: Reactive dynamics simulations using the ReaxFF reactive force field on Morwell Brown coal structures Salmon, Elodie; van Duin, Adri C. T.; Lorant, François Organic Geochemistry, Vol. 40, Issue 12 https://doi.org/10.1016/j.orggeochem.2009.09.001	journal	December 2009
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Avogadro: an advanced semantic chemical editor, visualization, and analysis platform Hanwell, Marcus D.; Curtis, Donald E.; Lonie, David C. Journal of Cheminformatics, Vol. 4, Issue 1 https://doi.org/10.1186/1758-2946-4-17	journal	August 2012
VMD: Visual molecular dynamics Humphrey, William; Dalke, Andrew; Schulten, Klaus Journal of Molecular Graphics, Vol. 14, Issue 1 https://doi.org/10.1016/0263-7855(96)00018-5	journal	February 1996
Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science Laio, Alessandro; Gervasio, Francesco L. Reports on Progress in Physics, Vol. 71, Issue 12 https://doi.org/10.1088/0034-4885/71/12/126601	journal	November 2008
Connectivity-Based Parallel Replica Dynamics for Chemically Reactive Systems: From Femtoseconds to Microseconds Joshi, Kaushik L.; Raman, Sumathy; van Duin, Adri C. T. The Journal of Physical Chemistry Letters, Vol. 4, Issue 21 https://doi.org/10.1021/jz4019223	journal	October 2013
Adaptive Accelerated ReaxFF Reactive Dynamics with Validation from Simulating Hydrogen Combustion Cheng, Tao; Jaramillo-Botero, Andrés; Goddard, William A. Journal of the American Chemical Society, Vol. 136, Issue 26 https://doi.org/10.1021/ja5037258	journal	June 2014
Theoretical Study of the Remarkably Diverse Linkages in Lignin Parthasarathi, R.; Romero, Raymond A.; Redondo, Antonio The Journal of Physical Chemistry Letters, Vol. 2, Issue 20 https://doi.org/10.1021/jz201201q	journal	October 2011

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