In a recent publication Yunhan Chu et al. have presented an automated computational framework for the prediction of cellulose solubilities in ionic liquids based on COSMO-RS. The logarithmic activity coefficients and excess enthalpies were calculated for four different cellulose models and four sets of ILs. The results were used for a screening of ILs for the purpose of dissolving cellulose. The whole approach is useful for large-scale screening of ionic liquids for dissolving cellulose as well as the evaluation of thermodynamic properties of cellulose-IL or other systems.
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Yunhan Chu, Xiangping Zhang, Magne Hillestad, Xuezhong He, Computational prediction of cellulose solubilities in ionic liquids based on COSMO-RS, Fluid Phase Equilibria 2018.Key conceptsCOSMO-RS oil & gas pharma