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Volumetric, Ultrasonic, Spectroscopic, and Molecular Dynamics Simulations Studies of Molecular Interactions in Binary Mixtures of [Emim][NTf2] with 2-Propoxyethanol at Temperatures from 298.15 to 318.15 K
Journal of Chemical & Engineering Data ( IF 2.0 ) Pub Date : 2020-06-18 , DOI: 10.1021/acs.jced.0c00138 Sowjanya Prathipati 1 , Sreenivasa Rao Aangothu 1, 2 , Srinivasa Reddy Munnangi 3 , Bala Murali Krishna Khandapu 1 , Hari Babu Bollikolla 1
Journal of Chemical & Engineering Data ( IF 2.0 ) Pub Date : 2020-06-18 , DOI: 10.1021/acs.jced.0c00138 Sowjanya Prathipati 1 , Sreenivasa Rao Aangothu 1, 2 , Srinivasa Reddy Munnangi 3 , Bala Murali Krishna Khandapu 1 , Hari Babu Bollikolla 1
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To know the molecular interaction pattern between the IL 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, [Emim][NTf2], and organic solvent 2-propoxyethanol (2-PE), a detailed thermophysical study was conducted at a temperature range of 298.15–318.15 K, over the whole composition range of the mixture and atmospheric pressure. Further, the excess parameters like excess molar volume (VmE), excess isentropic compressibility (κsE), excess isobaric thermal expansion coefficient (αPE), deviation in refractive index (Δ⌀nD), and partial molar quantities are obtained from the experimental values. To confirm the excess parameters obtained from the experimental values, these were checked with Redlich–Kister polynomial type equation. It was observed that in the binary system of [Emim][NTf2] and [2-PE] there are strong attractive forces at the IL-rich region. Finally, the microscopic interactions were also confirmed with ATR-FTIR spectra and molecular dynamics simulation studies.
中文翻译：
[Emim] [NTf 2 ]与2-丙氧基乙醇的二元混合物在298.15至318.15 K温度下的分子相互作用的体积，超声，光谱和分子动力学模拟
为了了解IL 1-乙基-3-甲基咪唑双（三氟甲基磺酰基）酰亚胺，[Emim] [NTf 2 ]与有机溶剂2-丙氧基乙醇（2-PE）之间的分子相互作用模式，在室温下进行了详细的热物理研究。在混合物和大气压力的整个组成范围内，温度范围为298.15–318.15K。此外，多余的参数，如过量摩尔体积（V米ë），等熵过量可压缩性（κ小号ë），同量异位的过量的热膨胀系数（α P ë），偏差的折射率（Δ ⌀ Ñ d），从实验值中获得部分摩尔量。为了确认从实验值中获得的多余参数，使用Redlich-Kister多项式类型方程进行了检查。观察到在[Emim] [NTf 2 ]和[2-PE]的二元体系中，在富含IL的区域有很强的吸引力。最后，通过ATR-FTIR光谱和分子动力学模拟研究也证实了微观相互作用。
更新日期：2020-07-09
中文翻译：
[Emim] [NTf 2 ]与2-丙氧基乙醇的二元混合物在298.15至318.15 K温度下的分子相互作用的体积，超声，光谱和分子动力学模拟
为了了解IL 1-乙基-3-甲基咪唑双（三氟甲基磺酰基）酰亚胺，[Emim] [NTf 2 ]与有机溶剂2-丙氧基乙醇（2-PE）之间的分子相互作用模式，在室温下进行了详细的热物理研究。在混合物和大气压力的整个组成范围内，温度范围为298.15–318.15K。此外，多余的参数，如过量摩尔体积（V米ë），等熵过量可压缩性（κ小号ë），同量异位的过量的热膨胀系数（α P ë），偏差的折射率（Δ ⌀ Ñ d），从实验值中获得部分摩尔量。为了确认从实验值中获得的多余参数，使用Redlich-Kister多项式类型方程进行了检查。观察到在[Emim] [NTf 2 ]和[2-PE]的二元体系中，在富含IL的区域有很强的吸引力。最后，通过ATR-FTIR光谱和分子动力学模拟研究也证实了微观相互作用。
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