Theoretical study on gasification of β-1 type lignin dimer with high temperature steam

CAO Xiao-ling; ZHANG Hang; DENG Sheng-xiang; TANG Shi-bin; XIONG Jia-jia; LUO Hai-yin; CAO Kong-bin

Volume 42 Issue 07

Jul. 2014

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Article Navigation > Journal of Fuel Chemistry and Technology > 2014 > 42(07): 813-819

CAO Xiao-ling, ZHANG Hang, DENG Sheng-xiang, TANG Shi-bin, XIONG Jia-jia, LUO Hai-yin, CAO Kong-bin. Theoretical study on gasification of β-1 type lignin dimer with high temperature steam[J]. Journal of Fuel Chemistry and Technology, 2014, 42(07): 813-819.

Citation:

CAO Xiao-ling, ZHANG Hang, DENG Sheng-xiang, TANG Shi-bin, XIONG Jia-jia, LUO Hai-yin, CAO Kong-bin. Theoretical study on gasification of β-1 type lignin dimer with high temperature steam[J]. Journal of Fuel Chemistry and Technology, 2014, 42(07): 813-819.

Citation:

CAO Xiao-ling, ZHANG Hang, DENG Sheng-xiang, TANG Shi-bin, XIONG Jia-jia, LUO Hai-yin, CAO Kong-bin. Theoretical study on gasification of β-1 type lignin dimer with high temperature steam[J]. Journal of Fuel Chemistry and Technology, 2014, 42(07): 813-819.

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Theoretical study on gasification of β-1 type lignin dimer with high temperature steam

1.
School of Energy and Power Engineering, Changsha University of Science & Technology, Changsha 410004, China;
2.
School of Energy Science and Engineering, Central South University, Changsha 410083, China;
3.
Guangdong Fudi Automobile co., Ltd, Foshan 528200, China

Received Date: 2013-12-02
Rev Recd Date: 2014-02-14
Publish Date: 2014-07-30

Abstract

Abstract

The density functional theory B3LYP/6-31G(d,p) was used to study the reaction mechanism of β-1 type lignin dimer gasification with high temperature steam based on quantum chemistry. The results show that the enthalpies of R4 and R5 in the beginning of reaction of lignin model compound with high temperature steam, are 243.9 kJ/mol and 323.2 kJ/mol, respectively. These values mean that C_α-C_β bond and C_β-C₁ bond are easy to break. By the calculation, R4-1 and R5-1 reaction barriers are 4.4 kJ/mol and 24.0 kJ/mol, respectively. Thus it is of priority to choose the R4-1 and R5-1 paths in the gasification process. Products via the reaction path calculation include ethanol, methanol, phenol hydroxy toluene and p-hydroxybenzaldehyde, which agree with the experimental results.
- &beta,
- -1 type lignin model compound,
- density functional theory,
- high temperature steam gasification,
- molecular dynamics simulation

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References(14)

References

宋卫东, 方彤, 王乾坤, 周原冰. 2009年《世界能源展望》要点综述[J]. 能源技术经济, 2010, 22(1): 18-22. (SONG Wei-dong, FANG Tong, WANG Qian-kun, ZHOU Yuan-bin. The points of "The 2009 World Energy Outlook"[J]. Energy Technology and Economy, 2010, 22(1): 18-22.)

CARLOS L. High-temperature air/steam gasification of biomass in an updraft fixed bed batch type gasifier. Stockholm: Royal Institute of Technology, 2005.

YANG W, PONZIO A, LUCAS C, BLASIAK W. Performance analysis of a fixed-bed biomass gasifier using high temperature air[J]. Fuel Process Technol, 2006, 87(3): 235-245.

YOUNG L P, PIAN C C. High-temperature air blown gasification of dairy-farm wastes for energy production[J]. Energy, 2003, 28(7): 655-672.

GANG D R, COSTA M A, FUJITAL M, ALBENA T D K, WANG H B, BYRLAT V, MART W, SARKANEN S, DAVINL L B, LEWIS N G. Regiochemical control of monolignol radical coupling: A now paradigm for lignin and lignin biosynthesis[J]. Chem Biol, 1999, 6(3): 143-151.

RAMONA D, YANG W, BLASIAK W. Wood pellets combustion with rich and diluted air in HTAC furnace. Report for EU-Suspower Projiect, November, 2006.

BRITT P F, BUCHANAN A C, COONEY M J, MARTINEAU D R. Flash vacuum pyrolysis of methoxy-substituted lignin model compounds[J].J Org Chem, 2000, 65(5): 1376-1389.

刘江燕. 木质素及其模型物在不同热化学环境下的解构. 广州: 华南理工大学, 2010. (LIU Jiang-yan. Deconstruction of lignin and lignin model under different thermochemical environments. Guangzhou: South China University of Technology, 2010.)

王惠, 杨海峰, 瞿高红, 文振翼, 冉新权, 史启桢, 罗瑞盈, 杨延清. 碳源甲基苯热裂解机理的密度泛函动力学研究[J]. 化学学报, 2001, 59(1): 17-21. (WANG Hui, YANG Hai-feng, QU Gao-hong, WEN Zhen-yi, RAN Xin-quan, SHI Qi-zhen, LUO Rui-ying, YANG Yan-qing. DFT kinetic study of the pyrolysis mechanism of toluene used for carbon[J]. Acta Chimica Sinica, 2001, 59(1): 17-21.)

BICOUT D, FIELD M. Quantum mechanical simulation method for studing biological system[M]. Berlin: Springer Berlin Heidelberg, 1995: 1-21.

王华静, 赵岩, 王晨, 傅尧, 郭庆祥. 木质素二聚体模型物裂解历程的理论研究[J]. 化学学报, 2009, 67(9): 893-900. (WANG Hua-jing, ZHAO Yan, WANG Chen, FU Yao, GUO Qing-xiang. Theoretical study on the pyrolysis process of lignin dimer model compounds[J]. Acta Chimica Sinica, 2009, 67(9): 893-900.)

刘倩. 基于组分的生物质热裂解机理研究. 杭州: 浙江大学, 2009. (LIU Qian. Biomass pyrolysis based on the multi-components. Huangzhou: Zhejiang University, 2009.)

江德正, 刘朝, 魏顺安, 黄金保. 纤维素热解过程的分子动力学模拟[J]. 工程热物理学报, 2009, 30(12): 1986-1900. (JIANG De-zheng, LIU Chao, WEI Shun-an, HUANG Jing-bao. Simulation of molecular dynamics in cellulose pyrolysis[J]. Journal of Enginering Thermophysics, 2009, 30(12): 1986-1900.)

黄金保. 纤维素快速热解机理的分子模拟研究. 重庆: 重庆大学, 2010. (HUANG Jin-bao. Molecular simulation study of pyrolysis mechanism of cellulose. Chongqing:Chongqing University, 2010.)

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