Simulation and modelling of wood-based advanced functional materials

“In this project we perform multi-scale theoretical modelling of wood-based materials and devices ranging from the Molecular Dynamics and ab initio simulations on the atomistic level to the drift-diffusion device simulation on the system level to answer the fundamental questions concerning material structure, morphology, polymerization, porosity, ion diffusion, role of water, solvents and many others, and to guide the material and device design for better and enhanced performance. The materials include nanocelluloce, functionalized nanocellulose, polymer-cellulose composites, lignin, transparent wood and others.The present research project is performed in a tight collaboration with the experimental groups of the Laboratory of Organic Electronics (Linköping University), as well as with other group at Chalmers and KTH, where the obtained theoretical results will help to understand and guide the material and device design for better and enhanced performance, and, vice versa, the input from the experiment will provide an essential motivation for the theory. “