(648c) Reactive Molecular Dynamics Simulation of Cellulose and Its Property Evolution Under Pyrolysis Conditions

An increasing attention has been paid to environment friendly materials to address natural resource shortage and global climate change. Cellulose, known as a primary component of cell walls of plants, algae, bacteria and other natural biomaterials, has attracted research attentions and is the key to effective conversion of natural biomaterial into processable advanced functional materials. From the chemistry point of view, cellulose consists of a linear chain of hundreds of b 1-4 linker glucose units. Despite a study of more than 170 years, an atomic model of supramolecular cellulose and the fundamental mechanism of how structure and chemical properties of cellulose transform under pyrolysis processes are still missing.

In this work, a series of reactive molecular dynamics calculations have been designed to reveal the structural evolution of crystalline cellulose under thermal treatments. Through a detailed analysis of cellulose configuration change, hydrogen bonding network variation, reaction and redistribution of carbon, oxygen and hydrogen elements, we construct a molecule level understanding of the structure-property-treatment relationship for crystalline cellulose. We anticipate those theoretical results effectively promote the design, the manufacture and the optimization of cellulose based materials and relevant emerging applications.