Atomistic Modeling of Lignocellulosic and Carbonaceous Fuels and Their Pyrolysis Reactions: A Review
Valentina Sierra-Jiménez, Jonathan P. Mathews, Farid Chejne, Anthony Dufour, Manuel Garcı̀a-Pèrez
Abstract
This paper explores the utility of large-scale atomistic models to examine the complex relationship between biochar behavior, its structural characteristics, and the reactions involved in its formation. Pyrolysis kinetic models primarily focus on explaining the formation of small volatiles and aromatic structures without fully understanding the carbonization process. To gain a deeper understanding of carbonization and move beyond unrealistic structures resembling levoglucosan, it is necessary to examine the transformation of the lignocellulosic macromolecules into carbonaceous structures from a molecular-level perspective. This includes exploring structural transitions and large-scale reactive dynamics. Furthermore, incorporating atomistic representations derived from experimental data and theoretical modeling can help overcome the limitations of relying solely on empirical and density functional theory approaches due to the need for scale to capture biochar properties. Additionally, by considering structural transitions on a large scale, we can effectively capture the complexity of biomass pyrolysis, the interaction of free radicals, and the pore size distribution, all essential for comprehending biochar reactivity and utility.