The increasing trend of CO2 into the atmosphere has led to an immense amount of research performed on the exploitation of natural fibres in day-to-day life. To enhance such an exploitation, fundamental research has been carried out to better understand the properties, behaviour, and evolvement procedures of these substances.  

Molecular dynamics (MD) simulations have been actively used to address these fundamental questions. MD methods have maintained a focus on studying the mechanical and thermodynamic properties of natural fibres at the atomistic scale, and in particular, cellulose, dislocated cellulose, hemicellulose, and lignin, in combination with water. Such studies aim to elucidate not only the properties of each component but also to investigate the inter-molecular interactions between each one. Our simulations provide insight into the individual and interfacial properties of the plant cell wall constituents, providing deep understanding of the mechanisms, hardly visited by experimental means. 

In this project, we present a series of studies on the capabilities of the MD simulation methods in providing a detailed nanoscale view of these materials, including tensile behaviour of cellulose crystals and cellulose microfibrils, size-distribution of dislocated cellulose, cellulose-hemicellulose interfacial properties, and lignin depolymerization. We hope that these studies will pave the way for a better understanding of the plant cell wall, by coupling the findings with experimental outputs. 

Funding scheme: – 

Partners: Institute of BioProducts and Paper Technology (TU Graz), Department of Chemical Engineering (KU Leuven) 

Period: 2018-present 

People involved: Ali Khodayari