Nanoscale Modelling of Natural Fibres KU Leuven
The main objective of this research plan is to investigate how the mechanical properties of the plant cell wall and its constituents are controlled at the atomistic levels through molecular dynamics simulations. In particular, different constituents such as crystalline cellulose, hemicellulose, dislocated cellulose, lignin and water are simulated and studied, through molecular dynamics methods, aiming at a better understanding of the ...