Skip to main content
. 2018 Mar 26;9(17):4027–4043. doi: 10.1039/c7sc05392d

Table 2. Simulation work of mechanistic studies of cellulose dissolution in ILs.

Cellulose model Solvent Method/force field/basis set Focus Reference
Cellotriose >2000 ILs COSMO-RS Solubility modeling Kahlen et al.75
Glucose 320 ILs COSMO-RS Solubility prediction Casas et al.76
3*3 structure 750 ILs COSMO-RS Cellulose solubility & activity coefficients Casas et al.77
1,3,4-mer oligomers 357 ILs COSMO-RS Solubility prediction Liu et al.78
Cellobiose [Bmim][Cl] DFT [6-31G(d)] IL–cellulose interaction Novoselov et al.79
Dimethoxy-glucose [Emim][OAc] DFT [6-31+G(d)] IL–cellulose interaction Ding et al.80
Glucose [C1mim][Cl] DFT-D, 6-311++G(2d,2p) IL–cellulose interaction Janesko et al.81
Cellobiose [Bmim][Cl] DFT [6-311+G(d,p)] IL–cellulose reaction Yao et al.82
2,4,6-mer oligomers [Bmim][Cl] DFT/MD, Glycam/6-311+G(d,p) Dissolution mechanism Xu et al.83
10-mer oligomer [Bmim][OAc] DFT/MD, Glycam/6-311++G(d,p) Co-solvent Zhao et al.84
Glucose derivatives [Cnmim][Cl] MD [compass] Derivative compatibility Derecskei et al.85
Glucose [C1mim][Cl] MD [OPLS-AA] IL–cellulose interaction Youngs et al.86
Glucose [Emim][OAc] MD [OPLS-AA] IL–cellulose interaction Youngs et al.48
Glucose [Emim][OAc] MD [OPLS-AA] Co-solvent Andanson et al.61
Glucose [Bmim][Cl] MD [Glycam] Thermodynamic research Jarin et al.87
Glucose & cellobiose [Emim][OAc] MD [Glycam] Thermodynamic research Bharadwaj et al.88
Cellobiose [Bmim][Cl] MD [OPLS] IL–cellulose reaction Li et al.89
5,10,20-mer oligomers [Emim][OAc] MD [Glycam] IL–cellulose interaction Liu et al.90
10-mer oligomer [Cnmim][Cl] MD [Glycam] Cationic structure Zhao et al.91
10-mer oligomer [Emim]+ + anions MD [Glycam] Anionic structure Zhao et al.92
10-mer oligomer [Bmim][Cl] MD [Glycam] Thermodynamic research Mostofian et al.93
Iβ crystal [Bmim][OAc] MD [AMBER] Dissolution mechanism Gupta et al.94
Iβ crystal [Cnmim][Cl] MD [OPLS-AA] Co-solvent Huo et al.95
Microfibril [Bmim][Cl] MD [Glycam] Dissolution mechanism Mostofian et al.96,97
Microfibril [Emim][OAc] MD [Glycam] Cellulose conformation Liu et al.98
Microfibril [Bmim][Cl] MD [Charmm] Thermodynamic research Chu et al.99–101
Cellulose bunch [Bmim][Cl] MD [OPLS] H-bonds & dissolution mechanism Ismail et al.102–104
Cellulose bunch [Emim][OAc] MD [Glycam] Dissolution mechanism Li et al.105