CAS OpenIR
Computational prediction of cellulose solubilities in ionic liquids based on COSMO-RS
Chu, YH; Zhang, XP; Hillestad, M; He, XZ; Chu, Yunhan; Zhang, Xiangping; Hillestad, Magne; He, Xuezhong
2018
Source PublicationFLUID PHASE EQUILIBRIA
ISSN0378-3812
Volume475Pages:25
Abstract

A computational approach is presented for prediction of cellulose solubilities in ionic liquids (ILs) based on COSMO-RS (Conductor-like Screening Model for Real Solvents). Thermodynamically stable molecular structures were optimized from 2D structures of cellulose and Its following specific force-field based search of conformation lowest in energy and quantum chemical optimizations of molecular geometry. The thermodynamic property of logarithmic activity coefficient (In gamma) and excess enthalpy (H-E) were calculated by COSMO-RS based on the COSMO molecular surfaces of cellulose and ILs to qualitatively predict the ability of ILs for cellulose dissolution. To evaluate the method, four sets of ILs were used to calculate In gamma and H-E based on four different cellulose models. The goodness-of-fit of linear regressions between the experimental cellulose solubilities and the calculated In gamma and H-E shows that ln gamma is more reliable than H-E for prediction of the dissolving power of ILs to dissolve cellulose. However, HE is more suitable for prediction of the dissolution ability of halogen-based ILs. Moreover, all the cellulose models gave comparably good prediction results regarding of the dissolving power of ILs based on the calculated Iny, but the cellobiose model was identified as the optimal model due to the relatively higher prediction ability (R-2) across different IL datasets. The approach is time efficient and robust, which provides a novel method for large-scale screening of ILs for cellulose dissolution. (C) 2018 Elsevier B.V. All rights reserved.

KeywordIonic Liquids Experimental-verification Cellulose Solubility Activity-coefficients Cosmo-rs Molecular-dynamics Activity Coefficient Screening Model Excess Enthalpy Force-field Dissolution Solvation Chloride Chemistry Simulations
SubtypeArticle
DOI10.1016/j.fluid.2018.07.026
WOS IDWOS:000444660000004
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/26728
Collection中国科学院过程工程研究所
Recommended Citation
GB/T 7714
Chu, YH,Zhang, XP,Hillestad, M,et al. Computational prediction of cellulose solubilities in ionic liquids based on COSMO-RS[J]. FLUID PHASE EQUILIBRIA,2018,475:25.
APA Chu, YH.,Zhang, XP.,Hillestad, M.,He, XZ.,Chu, Yunhan.,...&He, Xuezhong.(2018).Computational prediction of cellulose solubilities in ionic liquids based on COSMO-RS.FLUID PHASE EQUILIBRIA,475,25.
MLA Chu, YH,et al."Computational prediction of cellulose solubilities in ionic liquids based on COSMO-RS".FLUID PHASE EQUILIBRIA 475(2018):25.
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