Molecular dynamic studies of the compatibility of some cellulose derivatives with selected ionic liquids

Room temperature ionic liquids (RTILs): A new and versatile platform for cellulose processing and derivatization

“…Then free Cl − ions associated with cellulose hydroxyl proton, and free cations complexed with cellulose hydroxyl oxygen, which disrupted hydrogen bonding in cellulose and led to the dissolution of cellulose. Although some simulation studies [23,24] suggested that little or weak interaction between cations of RTIL and the glucose of cellulose existed, we believed cations of RTIL were involved in the dissolution process and their role in the dissolution mechanism should not be neglected.…”

Advances on biomass pretreatment using ionic liquids: An overview

“…Although some simulation studies 132,148 and conclusions of several groups pointed to weak interactions between the cations present in the ILs and cellulose, those interactions have been indeed demonstrated. 149 IL cations also play a role in the dissolution mechanism.…”

Towards a molecular understanding of cellulose dissolution in ionic liquids: anion/cation effect, synergistic mechanism and physicochemical aspects

“…One is the direct unbiased molecular dynamics simulation used to study the dissolution process, and the other is through complex and advanced sampling methods in more diverse phase space to deal with the system to obtain the physical quantity of interest. Derecskei et al 85 carried out the first molecular dynamics simulation for the interactions of ILs with cellulose. The interactions of different lengths of polysaccharide polymers with IL were studied.…”