A mechanistic study on the reaction pathways leading to benzene and naphthalene in cellulose vapor phase cracking

Norinaga, Koyo; Yang, Haibo; Tanaka, Ryota; Appari, Srinivas; Iwanaga, Keita; Takashima, Yasuhito; Kudo, Shinji; Tanaka, Shōji; Hayashi, Jun Ichiro

doi:10.1016/j.biombioe.2014.07.008

Cited by 38 publications

(37 citation statements)

References 34 publications

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“…In case of the secondary homogeneous vapor‐phase cracking, our research group has established a DCKM involving thousands of elementary reaction channels and hundreds of chemical species . The DCKM was employed to conduct the numerical simulation of the vapor‐phase reactions of volatiles derived from fast pyrolysis of lignin at 773−1223 K .…”

Section: Introductionmentioning

confidence: 99%

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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Section: Introductionmentioning

confidence: 99%

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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“…The product distribution provides an insight into the mechanism of aromatics formation during the reaction. Because the non-catalytic process had been known to effectively produce oxygenates, including aldehydes, ketones, furfurals and phenols [128][129][130], the lighter of these species were subjected to dehydrogenation, deoxygenation and cracking over the zeolite surface. The reactions produced olefins as intermediates for cyclization and aromatization.…”

Section: Effect Of Zeolite Topology and Textural Propertiesmentioning

confidence: 99%

In situ fast pyrolysis of biomass with zeolite catalysts for bioaromatics/gasoline production: A review

Galadima

Muraza

2015

Energy Conversion and Management

214

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“…Details of the TS-TR experiment are presented elsewhere [30,31]. The primary purpose of the TS-TR was to minimize the interaction between char and volatiles, thus preserving the properties of the nascent volatiles.…”

Section: Pyrolysis In Two-stage Tubular Reactormentioning

confidence: 99%

Modeling of gas/particle flow in coal conversion with a drop tube reactor using a lumped kinetic model accounting volatiles–char interaction

Appari

Zhang

et al. 2015

Fuel Processing Technology

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a b s t r a c tCoal conversion including reforming of nascent tar over the char surface in a drop tube reactor (DTR) was studied both experimentally and numerically. Victorian brown coal and char prepared from the same coal were co-fed into an atmospheric DTR. The effects of reaction temperature (973-1173 K), solid hold-up (8.31 × 10 −6 -2.50 × 10 −4 ), residence time (0-4.6 s for gas; 0-0.78 s for solid particles), and steam partial pressure (0-0.05 MPa) on the conversion characteristics were investigated. A 4-lump kinetic model consisting of tar, gases, char, and soot with 6 global reactions was developed based on the experimental results. The lumped kinetic model was integrated with a computational fluid dynamics (CFD) simulation using an Eulerian-Eulerian approach for mixed phase flow to simulate the coal conversion experiments in the DTR. The CFD results for product distribution during coal conversion in the DTR showed reasonable agreement with the experimental results. The CFD approach presented is suitable for use in designing and optimizing a pyrolyzer for a triple-bed combined circulating fluidized-bed coal gasifier, consisting of a downer (pyrolyzer), a bubbling fluidized bed (gasifier), and a riser (combustor).

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A mechanistic study on the reaction pathways leading to benzene and naphthalene in cellulose vapor phase cracking

Cited by 38 publications

References 34 publications

Computational Study on the Thermal Decomposition of Phenol‐Type Monolignols

Computational Study on the Thermal Decomposition of Phenol‐Type Monolignols

In situ fast pyrolysis of biomass with zeolite catalysts for bioaromatics/gasoline production: A review

Modeling of gas/particle flow in coal conversion with a drop tube reactor using a lumped kinetic model accounting volatiles–char interaction

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