A computational study of cellulose regeneration: Coarse-grained molecular dynamics simulations
Jiu Pang, Aleksandar Y. Mehandzhiyski, Igor Zozoulenko
Abstract
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 Iβ 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.