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纤维素在室温离子液体中的溶解：阴离子依赖性

Dissolution of cellulose in room temperature ionic liquids: anion dependence.

作者信息

Payal Rajdeep Singh, Bejagam Karteek K, Mondal Anirban, Balasubramanian Sundaram

机构信息

Chemistry and Physics of Materials Unit, Jawaharlal Nehru Centre for Advanced Scientific Research , Bangalore 560 064, India.

出版信息

J Phys Chem B. 2015 Jan 29;119(4):1654-9. doi: 10.1021/jp512240t. Epub 2015 Jan 8.

DOI:10.1021/jp512240t
PMID:25535797
Abstract

The dissolution of cellulosic biomass in room temperature ionic liquids (RTILs) is studied through free energy calculations of its monomer, viz., cellobiose, within a molecular dynamics simulation approach. The solvation free energy (SFE) of cellobiose in ionic liquids containing any of seven different anions has been calculated. The ranking of these liquids based on SFE compares well with experimental data on the solubility of cellulose. The dissolution is shown to be enthalpically dominated, which is correlated with the strength of intermolecular hydrogen bonding between cellobiose and the anions of the IL. Large entropic changes upon solvation in CF3SO3 and OAc based ionic liquids have been explained in terms of the solvent-aided conformational flexibility of cellobiose.

摘要

通过分子动力学模拟方法，对纤维素生物质在室温离子液体（RTILs）中的溶解过程进行了研究，该方法通过计算其单体纤维二糖的自由能来实现。计算了纤维二糖在含有七种不同阴离子中任何一种的离子液体中的溶剂化自由能（SFE）。基于SFE对这些液体的排序与纤维素溶解度的实验数据具有良好的一致性。结果表明，溶解过程以焓变为主导，这与纤维二糖与离子液体阴离子之间分子间氢键的强度相关。基于纤维二糖的溶剂辅助构象灵活性，解释了在基于CF3SO3和OAc的离子液体中溶剂化时熵的大幅变化。

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