Detailed kinetic mechanism of gas-phase reactions of volatiles released from biomass pyrolysis

Debiagi, Paulo; Gentile, Giancarlo; Pelucchi, Matteo; Frassoldati, Alessio; Cuoci, Alberto; Faravelli, Tiziano; Ranzi, E.

doi:10.1016/j.biombioe.2016.06.015

Cited by 80 publications

(54 citation statements)

References 66 publications

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“…The standard deviations on the values of the maximum mass loss rates in DTG are from 1 to 2% whatever the nature of the sample. Since the model of Debiagi et al [45] has been optimized for low heating rates, this new experimental study under oxidative conditions has been made with a heating rate lower to what can be found in literature. Thanks to the model previously described, the mass loss observed in these TGA experiments can be well predicted.…”

Section: I1b/ New Tga Resultsmentioning

confidence: 99%

“…From 2008, when the team of Ranzi [28] in Milano proposed the first multi-step semi-detailed mechanism to simulate biomass pyrolysis, this model has been progressively up-dated [29,[43][44][45][46]. In this work, we used the 2016 version developed by Debiagi et al [45] without change.…”

Section: I1a Description Of the Modelmentioning

confidence: 99%

“…The model of Debiagi et al [45] uses a detailed description of biomass, characterized as a mixture of three main constituents: cellulose, hemicellulose and lignin, the contents of which may significantly vary depending on the different types of biomass. Wood, even after drying, can still contains an average of 10-15% in mass of moisture [47].…”

Section: I1a Description Of the Modelmentioning

confidence: 99%

“…As it will be described in part I.2, the produced volatile compounds may undergo secondary pyrolysis or combustion reactions in the gas phase. As shown in table 1, heterogeneous char combustion reactions were added to the model of Debiagi et al [45] according to what was proposed by Navarrete Cereijo et al [41] (see Fig. 2) and by Ranzi et al [50].…”

Section: I1a Description Of the Modelmentioning

confidence: 99%

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Development of a detailed kinetic model for the combustion of biomass

Dhahak

Bounaceur

Dreff-Lorimier

et al. 2019

Fuel

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In the context of the growing utilization of biomass to produce energy and of the related need to decrease pollutant emissions from domestic wood combustion devices, this paper presents a new kinetic model of wood combustion considering especially in details the gas-phase reactions related to the combustion of the tars produced by the biomass devolatization. The tar production is predicted using a semi-detailed mechanism of the literature. The tar gas-phase combustion model has been built as a compilation of literature mechanisms already proposed for these species, except for hydroxyacetaldehyde for which a new oxidation mechanism has been written. Experiments on the thermochemical behavior of three types of wood (beech, fir and oak) were also performed in parallel of this work using Thermogravimetric Analysis (TGA). The new detailed kinetic model of wood combustion, BioPOx (Biomass Pyrolysis and Oxidation), has been tested against a wide range of experimental results published in literature. This model fairly reproduces experimental results for pyrolysis and combustion of biomass and its constituents, key produced tars from biomass pyrolysis, and key compounds for Polycyclic Aromatic Hydrocarbons (PAH) formation, for a wide range of experimental devices and operating conditions.

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Section: I1b/ New Tga Resultsmentioning

confidence: 99%

Section: I1a Description Of the Modelmentioning

confidence: 99%

Section: I1a Description Of the Modelmentioning

confidence: 99%

Section: I1a Description Of the Modelmentioning

confidence: 99%

See 2 more Smart Citations

Development of a detailed kinetic model for the combustion of biomass

Dhahak

Bounaceur

Dreff-Lorimier

et al. 2019

Fuel

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show abstract

“…Several applicable studies have coupled ab initio calculations with experimentation to simplify reaction schemes to a point where they can be used to bridge the gap between the atomistic level and the single biomass particle (Calonaci et al, ; Corbetta et al, ; Debiagi et al, ; Faravelli, Frassoldati, Migliavacca, & Ranzi, ; Ranzi et al, ; Ranzi, Debiagi, & Frassoldati, , ; Zheng et al, ). Further modeling has been done to describe reactions of “bio oil” compounds in the gas phase as they exit hot pyrolysis reactors (Blanco & Chejne, ; Debiagi et al, ; Ranzi et al, ). A major challenge for describing the pyrolysis reactions of biomass involves accounting for the formation of the thousands of compounds found in pyrolysis oil, including heavy oligomeric molecules (Kekäläinen, Venäläinen, & Jänis, ).…”

Section: Fast Pyrolysis Of Biomassmentioning

confidence: 99%

Advancing catalytic fast pyrolysis through integrated multiscale modeling and experimentation: Challenges, progress, and perspectives

Ciesielski

Pecha

Bharadwaj

et al. 2018

WIREs Energy & Environment

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Catalytic fast pyrolysis (CFP) is a conversion process that integrates rapid thermochemical depolymerization of solid feedstocks with catalytic transformation to yield small molecules for fuel and chemical products. This process is well-suited for the conversion of nonfossil feedstocks such as biomass and waste plastics, and thereby holds great potential for the production of renewable commodities. In spite of many technological developments in various aspects of CFP achieved over decades of research, this technology has yet to attain commercial success for the production of fuels and chemicals from renewable feedstocks. Effective CFP processes require careful coordination of chemical and physical phenomena that span very large length and time scales. A broad spectrum of scientific progress in both pyrolysis and catalytic upgrading has provided the foundation for successful deployment of CFP, although additional progress in process-scale integration is yet required for commercial realization. Modeling and simulation tools provide an important framework wherein the CFP technologies by be better understood and evaluated from a holistic perspective. Here we provide a detailed description of the multiscale phenomena underlying CFP, describe challenges and associated technical progress, and suggest strategies for an integrated approach to advance this technology toward commercialization.

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Computational Study on the Thermal Decomposition of Phenol‐Type Monolignols

Furutani

Dohara

Kudo

et al. 2018

Int J of Chemical Kinetics

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A detailed chemical kinetic model has been developed to theoretically predict the pyrolysis behavior of phenol‐type monolignol compounds (1‐(4‐hydroxyphenyl)prop‐2‐en‐1‐one, HPP; p‐coumaryl alcohol, 3‐hydroxy‐1‐(4‐hydroxyphenyl)propan‐1‐one, HHPP; 1‐(4‐hydroxyphenyl)propane‐1,3‐diol, HPPD) released from the primary heterogeneous pyrolysis of lignin. The possible thermal decomposition pathways involving unimolecular decomposition, H‐addition, and H‐abstraction by H and CH3 radicals were investigated by comparing the activation energies calculated at the M06–2X/6–311++G(d,p) level of theory. The results indicated that all phenol‐type monolignol compounds convert to phenol by side‐chain cleavage. p‐Coumaryl alcohol decomposes into phenol via the formation of 4‐vinylphenol, whereas HPP, HHPP, and HPPD decompose into phenol via the formation of 4‐hydroxybenzaldehyde. The pyrolytic pathways focusing on the reactivity of the hydroxyl group in HPP and producing cyclopentadiene (cyc‐C5H6) were also investigated. The transition state theory (TST) rate constants for all the proposed elementary reaction channels were calculated at the high‐pressure limit in the temperature range of 300–1500 K. The kinetic analysis predicted the two favorable unimolecular decomposition pathways in HPP: the one is the dominant channel below 1000 K to produce cyc‐C5H6, and the other is above 1000 K to yield phenol (C6H5OH).

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Detailed kinetic mechanism of gas-phase reactions of volatiles released from biomass pyrolysis

Cited by 80 publications

References 66 publications

Development of a detailed kinetic model for the combustion of biomass

Development of a detailed kinetic model for the combustion of biomass

Advancing catalytic fast pyrolysis through integrated multiscale modeling and experimentation: Challenges, progress, and perspectives

Computational Study on the Thermal Decomposition of Phenol‐Type Monolignols

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