氯化胆碱
溶解
纤维素
共晶体系
氢键
化学
氯化物
溶剂化
尿素
溶剂
无机化学
深共晶溶剂
化学工程
离子液体
有机化学
分子
高分子化学
催化作用
工程类
合金
作者
Vahideh Alizadeh,Barbara Kirchner
摘要
Deep eutectic solvents as sustainable and new-generation solvents show potential in the field of cellulose dissolution. Although these novel materials are tested for numerous industrial, environmental, and medical applications, little is known about the structural features of cellulose interacting with deep eutectic solvents. In this work, the interplay of cellulose is studied in two deep eutectic solvents: choline acetate mixed with urea and choline chloride mixed with urea using classical molecular dynamics simulations. Dissolution of cellulose in the studied liquids was not observed to be in agreement with experimental work from the literature. However, a slight swelling in the chloride, as compared to the acetate-based solvent, is apparent. A possible rationale might be found in the stronger hydrogen bonding of the chloride anion compared to the acetate anion with the hydrogen atoms of the cellulose. Moreover, chloride approaches the outer glucose units comparatively more, which could be interpreted as the onset of entering and thus dissolving the cellulose as was previously observed. Specific hydrogen bonds between all units are analyzed and discussed in detail.
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