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首页> 外文期刊>Journal of Molecular Liquids >COSMO-RS predictions, hydrogen bond basicity values and experimental evaluation of amino acid-based ionic liquids for lignocellulosic biomass dissolution
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COSMO-RS predictions, hydrogen bond basicity values and experimental evaluation of amino acid-based ionic liquids for lignocellulosic biomass dissolution

机译：木质纤维素生物质溶解的氨基酸基离子液体氢键碱性值，氢键碱性值及实验评价

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In this study, the bamboo dissolution capability of six amino add-based ionic liquids (AAILs) with two different cations, i.e. 1-ethyl-3-methylimidazolium (Emim) and Tetrabutylphosphonium (P-4444) and three anions derived from amino acids were investigated by Conductor-like screening model for real solvents (COSMO-RS) prediction and hydrogen bond basicity (beta) of Kamlet-Taft parameters. COSMO-RS was used for calculating sigma profile, activity coefficients (gamma(i)) and aqueous base dissociation constant of corresponding acids of the anions (pKa) of AAILs. The trends in sigma profile, gamma i and pKa for AAILs were compared with beta values and the effect of structure moiety of ionic liquids was also discussed. The trend of COSMO-RS prediction for anions was noted similar to the beta values of AAILs with the exception of serinate anion. Similarly, the trend predicted by COSMO-RS and beta values was also found same while changing the cations of AAILs. To investigate, the correlation of the above-mentioned properties with experimental dissolution ability, tetrabutylphosphonium aminoethanic acid ([P-4444]Gly) and 1-ethyl-3-methylimidazolium aminoethanic acid ([Emim]Gly) ionic liquids were synthesized and evaluated. The trend predicted by COSMO-RS and the beta values were not correlating with efficiency of AAILs for bamboo dissolution. Both AAILs were able to dissolve the bamboo. However, material of [P-4444]Gly treated sample was evaluated through XRD analysis where change in crystallinity of cellulose was identified after dissolution and regeneration of bamboo. Scanning Electron microscopy also showed homogenous structure for regenerated materials. (C) 2018 Elsevier B.V. All rights reserved.
机译：在该研究中，具有两个不同阳离子的六个氨基加法离子液体（尾剂）的竹溶解能力，即1-乙基-3-甲基咪唑鎓（emim）和四丁基鏻（p-4444）和衍生自氨基酸的三个阴离子是由kamlet-taft参数的真实溶剂（Cosmo-Rs）预测和氢键碱基（β）的导体样筛选模型研究。 COSMO-RS用于计算SIGMA谱，活性系数（γ（I））和AAILS的阴离子（PKA）的相应酸的水基解离常数。将Sigma谱，糖粉I和PKA用于氧气的趋势与β值进行比较，并且还讨论了离子液体结构部分的效果。除了浆膜阴离子外，还与阴离子对阴离子预测的趋势相似。同样，Cosmo-Rs和Beta值预测的趋势也在改变agails的阳离子时相同。为了研究，合成和评估上述具有实验溶解能力的上述性质，具有实验溶解能力，四丁基鏻氨基乙酸（[p-4444]氨基甲酰基氨基氨基甲酸（[emim] Gly）离子液体。 COSMO-RS和β值预测的趋势与竹溶解效率无关。两只尾骨都能够溶解竹子。然而，通过XRD分析评价[P-4444]甘草处理样品的材料，其中在溶解和再生竹子后鉴定了纤维素的结晶变化和再生。扫描电子显微镜也显示出用于再生材料的均匀结构。 （c）2018年elestvier b.v.保留所有权利。

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