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_β 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.

了解纤维素再生的微观机制是工程化和控制其材料特性的先决条件。在本文中，我们以与实验相当的规模对纤维素再生进行了粗粒度 Martini 3 分子动力学模拟。监测 X 射线衍射 (XRD) 曲线以跟踪再生纤维素的结构变化以及纤维素片和微晶的微量形成。计算出的再生纤维素的粗粒形态被反映射到原子形态。在反映射之后，我们发现再生的粗粒纤维素结构针对纤维素 I _{β的两个拓扑参数计算}和纤维素 II/III，转化为纤维素 II，其中计算的 XRD 曲线显示主峰在大约 20-21 度，对应于纤维素 II 的 (110)/(020) 平面。该结果与可用的实验观察结果在定量上非常吻合。