In the present study, measurements of the experimental density (ρ), speed of sound (c), and refractive index (n_D) of binary liquid mixtures of ethyl lactate (EL) with 2-aminoethanol (2-AE), 2-chloroethanol (2-CE), and ethyl acetate (EA) have been carried out within the temperature range from 298.15 to 323.15 K with an interval of 5 K and at 0.1 MPa. Excess volume (V^E), isentropic compressibility (k_s), excess isentropic compressibility (k_s^E), and excess refractive index (n_D^E) for the above liquid mixtures were calculated from the experimental measurements and they were correlated with the Redlich–Kister equation. Also, we obtained good fitting results in the computation of the density with perturbed chain statistical associating fluid theory equation of state and predictive results in the computation of the refractive index and speed of sound with several mixing rules and Nomoto’s relation, respectively. Further, we measured the Fourier-transform infrared (FT-IR) spectral data of pure liquids and their mixtures at different concentrations and simulated the molecular interactions using density functional theory (DFT) calculations for the 3 sets of binary systems with the ADF 2020.102 package at the GGA BP86-D3 level of theory with TZP. Apart from these, the type and nature of molecular interactions and structural effects were studied between the component molecules with the aid of excess thermodynamic properties, FT-IR measurements, and DFT calculations.

中文翻译：

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乳酸乙酯与取代乙醇或乙酸乙酯之间的相互作用：热力学、FT-IR 光谱、DFT 方法和 PC-SAFT EoS 研究

在本研究中，测量了乳酸乙酯（EL）与2-氨基乙醇（2-AE）的二元液体混合物的_实验密度（ρ）、声速（c）和折射率（nD ），2-氯乙醇（2-CE）和乙酸乙酯（EA）在298.15至323.15 K的温度范围内（间隔5 K）和0.1 MPa下进行。上述液体混合物的过剩体积 ( V ^E )、等熵压缩率 ( ^k s ₎、过剩等熵压缩率 ( k _s ^E ) 和过剩折射率 ( n _DE ) 由实验测量计算得出，并与 Redlich 相关联——基斯特方程。此外，我们在用微扰链统计关联流体理论状态方程计算密度时得到了良好的拟合结果，在用几种混合规则和Nomoto关系式计算折射率和声速时得到了良好的拟合结果。此外，我们测量了不同浓度的纯液体及其混合物的傅里叶变换红外（FT-IR）光谱数据，并使用 ADF 2020.102 软件包对 3 组二元系统使用密度泛函理论（DFT）计算模拟了分子相互作用具有 TZP 的 GGA BP86-D3 理论水平。除此之外，借助额外的热力学性质、FT-IR 测量和 DFT 计算，研究了组分分子之间分子相互作用和结构效应的类型和性质。