Swelling of cationic cellulose nanofibril networks
|Swelling of cationic cellulose nanofibril networks
|NAISS Small Compute
|Per Larsson <firstname.lastname@example.org>
|Kungliga Tekniska högskolan
|2024-01-08 – 2024-08-01
Chemical modification of cellulose fibres is a way to alter their properties to better suit a given application. One interesting modification route is to introduce cationic charges to some of the cellulose molecules, which provides cellulose with a high propensity to interact with water, much higher than other commonly reported modifications. In this project, molecular dynamics will be used to study the interaction between water and cationic cellulose, in the form of nanometer-sized cellulose nanofibrils (CNFs), the smallest identified hierarchical structure of a cellulose fibre. How the modified cellulose interacts with water molecules will then be extended to the swelling of systems of several cationic CNFs in the presence of different counter-ions, a factor known to strongly influence the swelling. The simulated data will then be compared to laboratory experimental work.