Theoretical study of the pyrolysis of vanillin as a model of secondary lignin pyrolysis

Wang, Meng; Liu, Chao; Xu, Xiaoxiao; Li, Qibin

doi:10.1016/j.cplett.2016.03.058

Cited by 46 publications

(26 citation statements)

References 34 publications

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“…The DFT method has been widely employed to investigate the dissociation mechanisms of biomass [26][27][28][29][30][31][32][33][34][35] and organics. [36][37][38][39] Working fluids are decomposed via the breakage of the weakest bond and the subsequent reactions involving the H-abstraction and F-abstraction reactions 19 and combination reactions 40 to produce the small products.…”

Section: Calculation Methodsmentioning

confidence: 99%

Thermal stability and decomposition mechanism of HFO‐1336mzz(Z) as an environmental friendly working fluid: Experimental and theoretical study

et al. 2019

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Summary HFO‐1336mzz(Z) is a promising working fluid used in high‐temperature heat pump and organic Rankine cycle (ORC) system because of its environmental friendly features and good thermal performance. In this work, a test system is designed to assess the thermal stability of HFO‐1336mzz(Z). The fluoride ion concentration is used as an indicator of HFO‐1336mzz(Z) dissociation. The experimental results show that the pressure has a great effect on the dissociation of HFO‐1336mzz(Z) and the dissociation temperatures of HFO‐1336mzz(Z) at 2.1, 3.1, and 4.0 MPa for 24 hours are 310°C to 330°C, 290°C to 310°C, and 270°C to 290°C, respectively. The decomposition products of HFO‐1336mzz(Z) are measured by a Fourier transform infrared spectrometer (FTIR); the main decomposition products are HF, CF4, CHF3, C2F4, C2F6, C2HF5, and C3F8. Finally, density functional theory (DFT) method is used to study the decomposition mechanism of HFO‐1336mzz(Z). The main initial decomposition reaction is the fracture of CC bond into C–C bond, and then the CF3 group is separated from HFO‐1336mzz(Z) molecule to produce CF3 radical. H, F‐abstraction, and combination reactions are important in the consequent reactions to generate the main decomposition products.

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Section: Calculation Methodsmentioning

confidence: 99%

Thermal stability and decomposition mechanism of HFO‐1336mzz(Z) as an environmental friendly working fluid: Experimental and theoretical study

et al. 2019

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“…46,47 In contrast, as highlighted by Verma and Kishore, 48 very limited activities have been devoted to the investigation of vanillin pyrolysis and combustion. Although two theoretical studies on the pyrolysis of vanillin have been reported in the literature, 43,49 Shin et al 50 presented the only experimental data available to date in the temperature range of 500-800°C. Three sets of lumped products were distinguished: primary (vanillin and its ionization fragments), secondary (guaiacol, catechol, etc.…”

Section: General Structure Of the Kinetic Modelmentioning

confidence: 99%

Detailed kinetics of substituted phenolic species in pyrolysis bio-oils

et al. 2019

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“…The study of free radicals involved in lignin pyrolysis is mainly limited to ex situ measurements and inference based on reactants and products. Only recently, researchers have started to detect the generation of free radicals during lignin pyrolysis by using electron paramagnetic resonance (EPR) [18][19][20][21][22]. In order to further explore the reaction mechanism of the pyrolysis of lignin, the pyrolysis process of guaiacol (o-methoxyphenol) as a lignin model compound was studied by free radical detection technology (electron paramagnetic resonance) in this paper.…”

Section: Introductionmentioning

confidence: 99%

A Study of the Mechanisms of Guaiacol Pyrolysis Based on Free Radicals Detection Technology

Luo

Wang

et al. 2020

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In order to understand the reaction mechanism of lignin pyrolysis, the pyrolysis process of guaiacol (o-methoxyphenol) as a lignin model compound was studied by free radical detection technology (electron paramagnetic resonance, EPR) in this paper. It was proven that the pyrolysis reaction of guaiacol is a free radical reaction, and the free radicals which can be detected mainly by EPR are methyl radicals. This paper proposes a process in which four free radicals (radicals 1- C6H4(OH)O*, radicals 5- C6H4(OCH3)O*, methyl radicals, and hydrogen radicals) are continuously rearranged during the pyrolysis of guaiacol.

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Theoretical study of the pyrolysis of vanillin as a model of secondary lignin pyrolysis

Cited by 46 publications

References 34 publications

Thermal stability and decomposition mechanism of HFO‐1336mzz(Z) as an environmental friendly working fluid: Experimental and theoretical study

Thermal stability and decomposition mechanism of HFO‐1336mzz(Z) as an environmental friendly working fluid: Experimental and theoretical study

Detailed kinetics of substituted phenolic species in pyrolysis bio-oils

A Study of the Mechanisms of Guaiacol Pyrolysis Based on Free Radicals Detection Technology

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