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

Recent Advances in Cellulose-Based Hydrogels Prepared by Ionic Liquid-Based Processes

“…Therefore, cellulose regeneration was promoted by the decrease of the interactions between cellulose and ILs [126]. After the dissolution and regeneration process, the transition from cellulose I to II occurs [127,128]. In the CO 2 /DBU/DMSO solvation system, cellulose that is regenerated through integrated thermally induced CO 2 release is cellulose IV I crystalline structure [102].…”

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. 18–22 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.…”

Accumulation of Hydrogen Bonds and van der Waals Interactions Determines Force Response between Two Parallel Cellulose Chains: Steered Molecular Dynamics Simulations

“…Cellulose is the most widely distributed and abundant biomass resource in the world, with many advantages such as renewability, recyclability, good biocompatibility, and excellent mechanical properties. − It is widely used in papermaking, packaging, biomedical materials, and other fields, conforming to the requirements of today’s green circular economy. ,− The mechanical properties of cellulose-based materials largely depend on the strength of interactions between cellulose chains rather than the strength of the chemical bonds within the cellulose chains themselves. Therefore, studying the interactions between cellulose chains is crucial for the design and synthesis of cellulose-based materials. − …”

“…Despite the increasing popularity of atomic force microscopy applications, there is still little research studying the force response between cellulose chains through experiments, as the crystalline and amorphous regions of cellulose are difficult to separate and the influence of the condensed structure of cellulose on the interactions between cellulose chains cannot be ignored. With the rapid development of computer hardware and algorithms, molecular dynamics (MD) simulations have become an important tool in studying the structure and behavior at the molecular and atomic scale. ,− Using steered molecular dynamics (SMD) via applying external forces to the simulated system, the response of molecular conformation and behavior over time during nonequilibrium processes can be obtained, making it possible to calculate the interaction force between atomic groups. SMD has been widely used in the study of ligand receptor binding/unbinding and protein responses to external forces. ,− …”