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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Modeling interactions between lignocellulose and ionic liquids using DFT-D
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Modeling interactions between lignocellulose and ionic liquids using DFT-D

机译：使用DFT-D建模木质纤维素与离子液体之间的相互作用

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摘要

Dissolution of lignocellulose in ionic liquids is a promising route to synthesizing fuels and chemical feedstocks from woody plant materials. While cellulose dissolution is well-understood, less is known about the differences between ionic liquids' interactions with cellulose vs. lignin. This work uses dispersion-corrected density functional theory (DFT-D) to model the interactions of imidazolium chloride ionic liquid anions and cations with (1,4)-dimethoxy-P-D-glucopyranose and 1-(4-methoxyphenyl)-2-methoxyethanol as models for cellulose and the lignin polyphenol, respectively. The cellulose model preferentially interacts with Cl~-, confirming previous experimental and theoretical studies. However, the lignin model has significant π-stacking and hydrogen bonding interactions with imidazolium cation. These results are robust to changes in the computational details, and suggest that the ionic liquid cations play important roles in tuning the relative solubilities of lignin and cellulose. Calculations predict that the extended π-systems of benzimidazolium ionic liquids yield stronger interactions with lignin, showing potential for improved lignocellulose solvents.
机译：木质纤维素在离子液体中的溶解是从木本植物材料合成燃料和化学原料的有前途的途径。尽管纤维素溶解是众所周知的，但人们对离子液体与纤维素和木质素的相互作用之间的差异知之甚少。这项工作使用分散校正的密度泛函理论（DFT-D）来模拟咪唑氯化物离子液体阴离子和阳离子与（1,4）-二甲氧基-PD-吡喃葡萄糖和1-（4-甲氧基苯基）-2-甲氧基乙醇的相互作用分别作为纤维素和木质素多酚的模型。纤维素模型优先与Cl--相互作用，从而证实了先前的实验和理论研究。但是，木质素模型与咪唑阳离子具有显着的π-堆积和氢键相互作用。这些结果对于计算细节的变化是可靠的，并且表明离子液体阳离子在调节木质素和纤维素的相对溶解度中起重要作用。计算预测，苯并咪唑鎓离子液体的扩展π系统与木质素的相互作用更强，显示出改进木质纤维素溶剂的潜力。

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