Prediction of thermoplasticity in ligncellulose-based materials with the use of simulations

PI: Mikael Hedenqvist  
PhD Student: Patric Elf
Project duration: 4 years starting spring 2021

Intro_________________________________________________________________________________________________________________
For lignocellulosic materials to be able to compete with today’s traditional petroleum-based plastics, it is important that they can be processed in conventional processing equipment, including extruders and injection moulders. There are several possible approaches to accomplish this. Changes in functionality/polarity by ring-opening of glucose units, grafting of chemical groups on the cellulose backbone, addition of lubricants/plasticisers are examples. Modifications can be made on microfibrillar and fibre levels. Modifications/changes can also be achieved on all major constituents; cellulose, hemicellulose and lignin, or other lignocellulose components. An important question is here, which is the most promising way forward? Since there are many possible paths to investigate, a purely experimental approach will be time-consuming and therefore also costly. An efficient prediction tool will here be valuable. With atomistic/meso-scale simulations different molecular and fibre/fibril surface modifications can be rapidly evaluated and assessed whether they will meet the target properties of the material. The effects of lubricants and plasticisers can also be assessed, including also effects of water. Besides the prediction power, these types of simulations can also be used to determine detailed mechanisms responsible for the properties and help to explain what one observes experimentally. Hence simulations are important complements to experimental work.

Objectives__________________________________________________________________________________________________________ 
Scientific: To understand how thermoplasticity is accomplished in lignocellulose materials using different main strategies (chemical route, physical route). 

Technical: To obtain a modelling strategy on how to best predict and evaluate thermoplasticity in lignocellulose materials.

Discription of how this project addresses the hypotheses in FibRe___________________________________________ 
By evaluating the effects of surface treatment using a chemical route (ring-opening, grafting…) or physical route (lubrication/plasticisation) with simulations on fibre/fibril surfaces, it will be possible to address how important surface-modification and/or addition of additives are for thermoplasticity.

Page manager Published: Fri 30 Apr 2021.