A computational study of cellulose regeneration: All-atom molecular dynamics simulations

Full‐scale modeling of chemical experiments

“…Then, they used the coarse‐grained and all‐atom MD to study the regeneration process of cellulose. As shown in Figure 4, by backmapping the coarse‐grained morphology to atomic models, they reproduce the cellulose regeneration structure, which is in good agreement with experimental results [39, 40] . Zhang et al.…”

“…As shown in Figure 4, by backmapping the coarse-grained morphology to atomic models, they reproduce the cellulose regeneration structure, which is in good agreement with experimental results. [39,40] Zhang et al also used the coarse-grained MD to study the effects of linear or cyclic polyethylene entanglement on the crystal nucleation. [41] With the rapid development of machine learning technology, people can summarize the properties of various polymers and forecast the properties of unknown polymers.…”

Self-assembly morphology transition mechanism of similar amphiphilic molecules

“…Molecular dynamics (MD) simulation, often recognized as the computational method, can describe intermolecular interactions, molecular structures, and kinetic information on the atomic scale, which has been widely used in molecular self-assembly. [18][19][20][21][22] With the development of the force-field construction method, 23,24 the morphology prediction ability of the simulation is enhanced, which provides a coherent picture of observables/properties obtained in different experiments. 25,26 At the same time, Huang et al have used the coarse-grained MD to give a statistical perspective on causing morphological differences found by Zhang et al 27 However, the computing cost prevents the direct observation of the morphology evolution process in larger simulation systems, impeding a deeper understanding of the underlying mechanisms.…”

Preparation of hydrogels with self-reinforced mechanical properties using ball-milled microcrystalline cellulose and regenerated cellulose from deep eutectic solvent

“…The regenerated cellulose has several attractive properties such as thermal stability, easy surface modification, and very good mechanical properties. [6][7][8] Furthermore, different from natural cellulose, the supramolecular structure and molecular weight of regenerated cellulose, which are influenced by the preparation process, also improve the properties of cellulose-based materials subsequently. 9,10 Based on the above benefits, researchers have proposed using regenerated cellulose (RC) to prepare structurally controllable, functionally adjustable, high-strength, and hightoughness cellulose hydrogels.…”