A computational study of cellulose regeneration: Coarse-grained molecular dynamics simulations

Understanding the microscopic mechanisms of regeneration of cellulose is prerequisite for engineering and controlling its material properties. In this paper, we performed coarse-grained Martini 3 molecular dynamics simulations of cellulose regeneration at a scale comparable to the experiments. The X-ray diffraction (XRD) curves were monitored to follow the structural changes of regenerated cellulose and trace formation of cellulose sheets and crystallites. The calculated coarse-grained morphologies of regenerated cellulose were backmapped to atomistic ones. After the backmapping we find that the regenerated coarse-grained cellulose structures calculated for both topology parameters of cellulose I beta and cellulose II/III, are transformed to cellulose II, where the calculated XRD curves exhibit the main peak at approximately 20-21 degrees, corresponding to the (110)/(020) planes of cellulose II. This result is in good quantitative agreement with the available experimental observations.
Funding Agencies|Knut and Alice Wallenberg foundation through the Wallenberg Wood Science Center at Linkoping University