Molecular Modeling of Cellulose Pyrolysis Using Molecular Dynamics

Thursday, November 11, 2010: 1:20 PM
251 B Room (Salt Palace Convention Center)
Vishal Agarwal, Chemical Engineering, University of Massachusetts, Amherst, MA, George W. Huber, Chemical Engineering, University of Massachusetts-Amherst, Amherst, MA, William C. Conner, Department of Chemical Engineering, University of Massachusetts-Amherst, Amherst, MA and Scott M. Auerbach, Chemistry and Chemical Engineering, Univ. of Massachusetts, Amherst, MA

Biomass pyrolysis is one of the viable routes, which can be used for producing gases and liquids that can replace petroleum-derived products. However, molecular mechanisms that control the physical and chemical transformation of cellulose during pyrolysis is poorly understood. Understanding this can help to control degradation process and minimize unwanted coke formation. Low temperature degradation of cellulose is proposed to proceed via a “active cellulose” stage [1]. However, such transition process and the nature of so called “active cellulose” is poorly understood at a molecular level. We have applied NPT molecular dynamics (MD) using GROMOS force field to understand the nature of active cellulose and to model the transition of cellulose to active cellulose. We have used cellulose Iβ as the starting material since it is the most abundant crystalline form in plant material. We computed the IR spectrum by calculating the fourier transform of the total dipole moment correlation function and then applying quantum corrections. The peaks were assigned by performing normal mode analysis and by computing the power spectrum. We have also computed the infrared (IR) spectrum of cellulose Iβ with temperature to illustrate the changes in the structure.


1. Lin Y., Cho J., Tompsett G. A., Westmoreland P. R. and Huber G. W., “Kinetics and Mechanisms of Cellulose Pyrolysis”, J. Phys. Chem. C 113, 2009, 20097-20107.

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