Systematic Identification of Solvents Optimal for the Extraction of 5-Hydroxymethylfurfural from Aqueous Reactive Solutions
Systematic Identification of Solvents Optimal for the Extraction of 5-Hydroxymethylfurfural from Aqueous Reactive Solutions
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DOI：
10.1021/acssuschemeng.5b01036
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发表时间：
2016-01-01
影响因子：
8.4
通讯作者：
Palkovits, Regina
中科院分区：
文献类型：
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作者：
Blumenthal, Lena C.;Jens, Christian M.;Palkovits, Regina
为了确保5-羟甲基糠醛（HMF）合成的高效率，使用预测热力学模型COSMO-RS鉴定用于从反应性水溶液中萃取HMF的改进溶剂。利用COSMO-RS作为系统溶剂选择的基础，通过计算筛选数千种可能的溶剂，可以节省大量的时间和精力。包括温度，浓度和果糖添加的因素被用于实验验证COSMO-RS的预测能力。连续萃取实验也证实了动力学和相分离对于技术实施是重要的。COSMO-RS预测邻丙基苯酚和邻异丙基苯酚的分配系数高达10.02和9.82，这比先前已知的最有效的溶剂2-甲基四氢呋喃（P-HMF = 2）的分配系数高出大约5倍。因此，邻丙基苯酚和邻异丙基苯酚作为改进溶剂的鉴定构成了提取的显著效率改进，并且扩展到整个HMF合成。
To ensure a high efficiency of 5-hydroxymethylfurfural (HMF) synthesis, improved solvents for the extraction of HMF from a reactive aqueous solution were identified using the predictive thermodynamic model COSMO-RS. Utilizing COSMO-RS as a basis for a systematic solvent selection has the advantage of potentially saving significant time and effort by computationally screening several thousand possible solvents. Factors including temperature, concentration, and fructose addition were used for experimental validation of the predictive power of COSMO-RS. Continuous extraction experiments confirmed also kinetics and phase separation to be important for technical implementation. COSMO-RS predicted o-propylphenol and o-isopropylphenol to have partition coefficients as high as 10.02 and 9.82, which are roughly five times higher than the partition coefficient of the previously known, most effective solvent: 2-methyltetrahydrofuran (P-HMF = 2). Therefore, the identification of o-propylphenol and o-isopropylphenol as improved solvents constitutes a significant efficiency improvement for the extraction, and by extension for the entire HMF synthesis.