Rozas Sara, Alomari Noor, Atilhan Mert, Aparicio Santiago
Department of Chemistry, University of Burgos, 09001 Burgos, Spain.
Department of Chemical and Paper Engineering, Western Michigan University, Kalamazoo, Michigan 49008, USA.
J Chem Phys. 2021 May 14;154(18):184504. doi: 10.1063/5.0048369.
Deep eutectic solvents based on cineole as hydrogen bond acceptors and organic acids (succinic, malic, and lactic) as hydrogen bond donors are studied using a theoretical approach. The nature, strength, and extension of hydrogen bonding are analyzed, thus quantifying this prevailing interaction and its role in the fluid properties. Density functional theory was used to study small molecular clusters, and the topological characterization of the intermolecular forces was carried out using atoms in a molecule theory. Classical molecular dynamics simulations were considered to study nanoscopic bulk liquid properties and their relationship with relevant macroscopic properties such as density or thermal expansion. The reported results provide the characterization of environmentally friendly deep eutectic solvents and show the suitability of cineole for developing these sustainable materials.
采用理论方法研究了以桉叶油素作为氢键受体、以有机酸（琥珀酸、苹果酸和乳酸）作为氢键供体的低共熔溶剂。分析了氢键的性质、强度和延伸情况，从而对这种普遍存在的相互作用及其在流体性质中的作用进行了量化。利用密度泛函理论研究小分子团簇，并使用分子中的原子理论对分子间力进行拓扑表征。考虑采用经典分子动力学模拟来研究纳米尺度的本体液体性质及其与密度或热膨胀等相关宏观性质的关系。所报道的结果提供了对环境友好型低共熔溶剂的表征，并表明桉叶油素适合用于开发这些可持续材料。
