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.

Automated summary

In this study, we used Martini 3 molecular dynamics simulations to investigate the regeneration of cellulose at a scale comparable to experiments. The structural changes and formation of cellulose sheets and crystallites were monitored using X-ray diffraction (XRD) curves. Our results show that the calculated coarse-grained morphologies of regenerated cellulose are transformed to cellulose II, which is in good agreement with experimental observations.