A Study of thermal decomposition in cellulose by molecular dynamics simulation
Affiliation(s)
College of Power Engineering, Chongqing University, Chongqing 400044, China;. College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China..
College of Power Engineering, Chongqing University, Chongqing 400044, China;. College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China..
ABSTRACT
PM3 method was used in this paper to optimize cellulose molecular structure which is the main component of biomass and a series of struc-tural parameter was attained. The single chain of cellulose (the degree of polymerization is 9) was simulated in different force fields by mo-lecular dynamic method. Energy history, depo-sition temperature and the cracked groups of simulation process in different force fields was gotten, of which Amber force field is quite matched to the experiments data. By simulating the process of cellulose thermal decomposition with MD which is based on Amber force field and quantum mechanics, we get the sequence of bond break of cellulose molecule and the first cracked group. Also, the first production was analyzed. The heating process includes two stages: vibrate at low temperature and break at high temperature (273k-375k) and breaking stage when the temperature of the system ar-rived at 375K.
PM3 method was used in this paper to optimize cellulose molecular structure which is the main component of biomass and a series of struc-tural parameter was attained. The single chain of cellulose (the degree of polymerization is 9) was simulated in different force fields by mo-lecular dynamic method. Energy history, depo-sition temperature and the cracked groups of simulation process in different force fields was gotten, of which Amber force field is quite matched to the experiments data. By simulating the process of cellulose thermal decomposition with MD which is based on Amber force field and quantum mechanics, we get the sequence of bond break of cellulose molecule and the first cracked group. Also, the first production was analyzed. The heating process includes two stages: vibrate at low temperature and break at high temperature (273k-375k) and breaking stage when the temperature of the system ar-rived at 375K.
Cite this paper
Liu, C. , Jiang, D. , Wei, S. and Huang, J. (2009) A Study of thermal decomposition in cellulose by molecular dynamics simulation. Natural Science, 1, 41-46. doi: 10.4236/ns.2009.11008.
Liu, C. , Jiang, D. , Wei, S. and Huang, J. (2009) A Study of thermal decomposition in cellulose by molecular dynamics simulation. Natural Science, 1, 41-46. doi: 10.4236/ns.2009.11008.
References
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[1] Cook, J. and Beyea, J. (2000) Bioenergy in the United States: Progress and possibilities. Biomass and Bio-energy, 18(6), 441-441. [2] McKendry, P. (2002) Energy production from biomass: gasification technologies. Bioresource Technology, 83, 55-63. [3] McKendry, P. (2002) Energy production from biomass: Conversion technologies. 83, 47-54. [4] Bridgwater, A. V. (1999) Principles and practice of bio-mass fast pyrolysis processes for liquids. Journal of Ana-lytical and Applied Pyorlysis, 51, 3-22. [5] Slesser, M. and Chris, L. (1982) Biological energy re-sources. London: E&F. N. Spom Ltd. [6] Purves, C. B. (1954) Cellulose and cellulose derivatives. Part 1, Interscience, New York, 29-98. [7] Weiner, S. J. and Kollman, P. A. (1984) D A Case. J. Am. Chem. Soc, 106, 765-784. [8] Brooks, B. R., Bruccoleri, R. E., Olafson, B. D. et al. (1983) J. Comput. Chem, 4, 187-217. [9] Allinger, N. L. and Yan, L. (1993) J. Am. Chem. Soc., 115-119. [10] Qui~nonero, D., Tomas, S. and Frontera, A. (2001) OPLS all-atom force field for squaramides and squarica-cid. Chemical Physics Letters, 9, 331-338. [11] Liao, Y. F. (2003) Mechanism study of biomass pyroly-sis. [Ph. D. Thesis]. Hang Zhou, Zhejiang University, China. [12] Tan, H. (2005) Mechanism study of biomass pyrolysis. [Ph. D. Thesis]. Hang Zhou, Zhejiang University, China.