Modelling the kinetics of pyrolysis oil hydrothermal upgrading based on the connectivity of oxygen atoms, quantified by P-31-NMR
File(s)
Accepted version
Author(s)
Sharifzadeh, M
Richard, CJ
Shah, N
Type
Journal Article
Abstract
In the light of current environmental concerns, pyrolysis of biomass offers a carbon neutral pathway to cheap renewable fuels known collectively as pyrolysis oil (PO). However, crude PO is not immediately usable in the current energy infrastructure and needs to be deoxygenated via upgrading technologies. Upgrading reactions are invariably complex since the chemical components in PO can run into hundreds. Moreover, these components are often very difficult to characterise, posing difficulties towards tracking their chemical reactivity and the overall kinetics as a function of time. To address this problem, the aim of this work is to present a modelling strategy to help researchers predict the kinetics of PO deoxygenation in hot compressed water, under hydrothermal conditions, near to or at the supercritical region. To do this, a trial reaction network superstructure with the maximum degrees of freedom was formulated and evaluated for the deoxygenation of three different Oils. This superstructure was based on the connectivity of an oxygen atom matrix which was quantified based on hydroxy groups by quantitative 31P{H} NMR. The complexity of the large-scale superstructure was subsequently simplified by trimming insignificant arcs; subject to an empirical understanding of the underlying chemistry. By parameter estimations, reaction networks were validated or rejected, depending on whether the computationally simulated data for a given reaction network fits the experimental results. It is anticipated that the development of the disclosed “proof of concept” models could promote the chemical understanding and hence optimization of hydrothermal upgrading technologies.
Date Issued
2017-02-27
Date Acceptance
2017-01-16
Citation
Biomass and Bioenergy, 2017, 98, pp.272-290
ISSN
0961-9534
Publisher
Elsevier
Start Page
272
End Page
290
Journal / Book Title
Biomass and Bioenergy
Volume
98
Copyright Statement
© 2017 Elsevier Ltd. All rights reserved. This manuscript is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/
Identifier
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000397370500029&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
Subjects
Science & Technology
Life Sciences & Biomedicine
Technology
Agricultural Engineering
Biotechnology & Applied Microbiology
Energy & Fuels
Agriculture
Phosphorus NMR
Pyrolysis oil
Hydrothermal upgrading
Kinetics
Genetic algorithm
NMR SPECTROSCOPIC ANALYSIS
AQUEOUS ORGANIC-CHEMISTRY
SUPERCRITICAL WATER
QUANTITATIVE P-31
BIOFUEL PRODUCTION
HIGH-TEMPERATURE
LABILE HYDROGEN
BIO-OILS
BIOMASS
LIQUEFACTION
09 Engineering
10 Technology
07 Agricultural And Veterinary Sciences
Energy
Publication Status
Published