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Quantifying intermolecular interactions between 1‑Hexyl-3-methylimidazolium Nitrate and 1-alkanol: Internal pressure and cohesive energy density approach
Chemical Physics ( IF 2.0 ) Pub Date : 2020-07-28 , DOI: 10.1016/j.chemphys.2020.110936
Mohammad Almasi

For the binary mixtures of [Hmim][NO3] with (C6 to C10) 1-alkanol, values of cohesive energy density (ced), free volume (vf), and internal pressure (Pint) at 303.15 K and ambient pressure were calculated. To calculate the cohesive energy density and the internal pressure of the binary systems, the COSMO-RS model in combination with experimental densities, and Flory’s statistical theory was applied respectively. From the above results, the Pint/ced ratio was tested to study the ‘structuredness’ of fluids. Obtained values (0.2–0.8) are a feature of associated or ionic liquids and demonstrate the strong interactions in binary fluids. The variation of calculated parameters with the chain length of alcohols and the mole fraction of ionic liquid was considered from the standpoint of molecular interactions. It was found that increasing the alkyl chain of alcohol loosens the packing structure of binary liquids and reduces the strength of intermolecular forces.



中文翻译:

量化1-己基-3-甲基咪唑鎓硝酸盐和1-链烷醇之间的分子间相互作用:内压和内聚能密度法

对于[Hmim] [NO3]与(C 6至C 10)1-烷醇的二元混合物,内聚能密度值(割让),免费音量(vF)和内部压力(P整型)在303.15 K处计算出环境压力。为了计算二元系统的内聚能密度和内压,分别使用了结合实验密度的COSMO-RS模型和Flory的统计理论。根据以上结果,P int /割让测试该比率以研究流体的“结构性”。所获得的值(0.2–0.8)是缔合液体或离子液体的特征,证明了在二元流体中的强相互作用。从分子相互作用的角度考虑了计算参数随醇链长和离子液体摩尔分数的变化。发现增加醇的烷基链会松散二元液体的堆积结构并降低分子间力的强度。

更新日期:2020-07-31
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