Abstract The interactions between the molecules of 2-methylcyclohexanol and aniline were studied from the experimental and computational view. From the experimental, densities of binary mixtures of 2-methylcyclohexanol with aniline have been measured for the assignable mole fractions at 293.15, 298.15, 303.15, 308.15 and 313.15 K and at absolute pressure of 86.8 kPa. From this data, excess molar volumes have been calculated. Due to the deviation from the ideal state of the mixtures, excess molar volumes were negative for 2-methylcyclohexanol + aniline systems. The most stable geometric structures of 2-methylcyclohexanol … 2-methylcyclohexanol, 2-methylcyclohexanol … aniline and aniline… aniline have been investigated in the gas phase by the density functional theory (DFT). In the liquid phase, the molecular dynamics (MD) simulation technique was employed to determine the densities, radial distribution functions (RDFs) and mean square displacement (MSD) of the systems with different mole fractions at 298.15 K and at 1 atm. By the combination of experimental, molecular dynamics simulation and quantum calculations, a suitable microscopic view of the structures of these liquids and the important hydrogen bonding sites were presented.

中文翻译：

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顺式和反式 2-甲基环己醇和苯胺的二元混合物的组合实验、几何优化和分子动力学模拟研究

摘要 从实验和计算的角度研究了2-甲基环己醇与苯胺分子之间的相互作用。根据实验，在 293.15、298.15、303.15、308.15 和 313.15 K 和 86.8 kPa 的绝对压力下，测量了 2-甲基环己醇与苯胺的二元混合物的可分配摩尔分数的密度。根据这些数据，计算出多余的摩尔体积。由于偏离混合物的理想状态，过量摩尔体积对于 2-甲基环己醇 + 苯胺系统是负的。2-甲基环己醇……2-甲基环己醇、2-甲基环己醇……苯胺和苯胺……苯胺的最稳定的几何结构已经通过密度泛函理论（DFT）在气相中进行了研究。在液相中，采用分子动力学 (MD) 模拟技术来确定在 298.15 K 和 1 atm 下具有不同摩尔分数的系统的密度、径向分布函数 (RDF) 和均方位移 (MSD)。通过实验、分子动力学模拟和量子计算相结合，对这些液体的结构和重要的氢键位点进行了适当的微观观察。