We have used molecular simulations to investigate the structure of a cellulose microfibril bundle, and evaluated the model against experimental evidence, including thermoporosimetry on the bound water of the fibre wall. Our simulations predict the spontaneous formation of a twisted ribbon-like bundle, the structure of which is in agreement with several experimental indicators. Specifically, the amount of freezing and non-freezing bound water are observed to correspond with molecular water layers surrounding the fibrils.
|Seminar||Progress in Paper Physics Seminar, PPPS 2020|
|Period||1/09/20 → 3/09/20|
- bound water
- molecular dynamics