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含有莰烯的低共熔混合物中分子相互作用的热力学研究

Thermodynamic Study of Molecular Interactions in Eutectic Mixtures Containing Camphene.

作者信息

Okuniewski Marcin, Paduszyński Kamil, Domańska Urszula

机构信息

Department of Physical Chemistry, Faculty of Chemistry, Warsaw University of Technology , Noakowskiego 3, 00-664 Warsaw, Poland.

Thermodynamic Research Unit, School of Chemical Engineering, University of KwaZulu-Natal , Howard College Campus, King George V Avenue, Durban 4001, South Africa.

出版信息

J Phys Chem B. 2016 Dec 22;120(50):12928-12936. doi: 10.1021/acs.jpcb.6b10034. Epub 2016 Dec 12.

Abstract

Terpenes are an abundant and diverse class of chemicals having numerous applications in different areas of chemistry. Therefore, a detailed knowledge of physical and thermodynamic properties of terpenes and their mixtures with other compounds is highly desired. This paper reports both a thermodynamic study on solid-liquid equilibrium (SLE) phase diagrams in binary systems formed by (±)-camphene (a representative terpene) and one of the following solvents: n-decane, n-dodecane, 1-decanol, 1-dodecanol, phenylmethanol, 2-phenylethanol, 2-cyclohexylethanol. The observed trends in the measured SLE data are discussed in terms of structure (alkyl chain length, aromacity) of the solvent and molecular interactions. Modeling of the considered SLE phase diagrams with three well-established thermodynamic models, namely, modified UNIFAC (Dortmund), perturbed-chain statistical associating fluid theory (PC-SAFT) and conductor-like screening model for real solvents (COSMO-RS), is presented. A comparative analysis of their performance is given in terms of average absolute deviations between predicted and experimental SLE temperature.

摘要

萜类化合物是一类丰富多样的化学物质,在化学的不同领域有众多应用。因此,非常需要详细了解萜类化合物及其与其他化合物混合物的物理和热力学性质。本文报道了关于由(±)-莰烯(一种代表性萜类化合物)与以下溶剂之一形成的二元体系中固液平衡(SLE)相图的热力学研究:正癸烷、正十二烷、1-癸醇、1-十二醇、苯甲醇、2-苯乙醇、2-环己基乙醇。根据溶剂的结构(烷基链长度、芳香性)和分子间相互作用,讨论了在测量的SLE数据中观察到的趋势。给出了用三种成熟的热力学模型对所考虑的SLE相图进行建模的结果,这三种模型分别是修正的UNIFAC(多特蒙德)、扰动链统计缔合流体理论(PC-SAFT)和真实溶剂的导体类筛选模型(COSMO-RS)。根据预测的和实验的SLE温度之间的平均绝对偏差,对它们的性能进行了比较分析。

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