Measurement and prediction of isothermal vapor–liquid equilibrium of α-pinene + camphene/longifolene + abietic acid + palustric acid + neoabietic acid systems

doi:10.1016/j.cjche.2021.12.030

Chinese Journal of Chemical Engineering ›› 2023, Vol. 53 ›› Issue (1): 155-169.DOI: 10.1016/j.cjche.2021.12.030

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Measurement and prediction of isothermal vapor–liquid equilibrium of α-pinene + camphene/longifolene + abietic acid + palustric acid + neoabietic acid systems

Youqi Li¹, Xiaopeng Chen¹, Linlin Wang¹, Xiaojie Wei¹, Weijian Nong^2,3, Xuejuan Wei¹, Jiezhen Liang¹

1. Guangxi Key Laboratory of Petrochemical Resource Processing and Process Intensification Technology, School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, China;
2. China Academy of Science and Technology Development Guangxi Branch, Nanning 530022, China;
3. Guangxi Sci-Tech Development Forest-like Technology Co. Ltd, Nanning 530022, China

Received:2021-10-15 Revised:2021-12-21 Online:2023-04-08 Published:2023-01-28
Contact: Jiezhen Liang,E-mail:ljztony01@163.com
Supported by:
We acknowledge the support for this work from the National Natural Science Foundation of China (31960294, 32160349), Guangxi Key Laboratory of Petrochemical Resource Processing and Process Intensification Technology (2017Z005, 2020Z005), the Project for Cultivating New Century Academic and Technology Leaders of Nanning City (2020010) and the High-Performance Computing Platform of Guangxi University.

Measurement and prediction of isothermal vapor–liquid equilibrium of α-pinene + camphene/longifolene + abietic acid + palustric acid + neoabietic acid systems

Youqi Li¹, Xiaopeng Chen¹, Linlin Wang¹, Xiaojie Wei¹, Weijian Nong^2,3, Xuejuan Wei¹, Jiezhen Liang¹

1. Guangxi Key Laboratory of Petrochemical Resource Processing and Process Intensification Technology, School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, China;
2. China Academy of Science and Technology Development Guangxi Branch, Nanning 530022, China;
3. Guangxi Sci-Tech Development Forest-like Technology Co. Ltd, Nanning 530022, China

通讯作者: Jiezhen Liang,E-mail:ljztony01@163.com
基金资助:
We acknowledge the support for this work from the National Natural Science Foundation of China (31960294, 32160349), Guangxi Key Laboratory of Petrochemical Resource Processing and Process Intensification Technology (2017Z005, 2020Z005), the Project for Cultivating New Century Academic and Technology Leaders of Nanning City (2020010) and the High-Performance Computing Platform of Guangxi University.

Abstract

Abstract: The vapor–liquid equilibrium (VLE) data of α-pinene + camphene + [abietic acid + palustric acid + neoabietic acid] and α-pinene + longifolene + [abietic acid + palustric acid + neoabietic acid] systems at 313.15 K, 333.15 K and 358.15 K were measured by headspace gas chromatography (HSGC). These data was compared with the predictions value by conductor-like screening model for realistic solvation (COSMO-RS). Moreover, the calculated data of COSMO-RS and Non-Random Two-Liquids (NRTL) models showed good agreement with the experimental data. It was found that the three resin acids inhibited the volatility of α-pinene, camphene and longifolene and resulted in the decrease of total pressure. Moreover, H^E(HB) contributes the most to the excess enthalpy and the hydrogen bonding interaction is the dominant intermolecular force of α-pinene, camphene and longifolene with the three resin acids. In addition, the geometric structures optimization and binding energy were obtained by the DFT to further illustrate the hydrogen bonding interaction and the effects of the addition of the three resin acids on the isothermal VLE.

Key words: Isothermal vapor–liquid equilibrium, Headspace gas chromatography, COSMO-RS model, DFT

摘要： The vapor–liquid equilibrium (VLE) data of α-pinene + camphene + [abietic acid + palustric acid + neoabietic acid] and α-pinene + longifolene + [abietic acid + palustric acid + neoabietic acid] systems at 313.15 K, 333.15 K and 358.15 K were measured by headspace gas chromatography (HSGC). These data was compared with the predictions value by conductor-like screening model for realistic solvation (COSMO-RS). Moreover, the calculated data of COSMO-RS and Non-Random Two-Liquids (NRTL) models showed good agreement with the experimental data. It was found that the three resin acids inhibited the volatility of α-pinene, camphene and longifolene and resulted in the decrease of total pressure. Moreover, H^E(HB) contributes the most to the excess enthalpy and the hydrogen bonding interaction is the dominant intermolecular force of α-pinene, camphene and longifolene with the three resin acids. In addition, the geometric structures optimization and binding energy were obtained by the DFT to further illustrate the hydrogen bonding interaction and the effects of the addition of the three resin acids on the isothermal VLE.

关键词: Isothermal vapor–liquid equilibrium, Headspace gas chromatography, COSMO-RS model, DFT

Youqi Li, Xiaopeng Chen, Linlin Wang, Xiaojie Wei, Weijian Nong, Xuejuan Wei, Jiezhen Liang. Measurement and prediction of isothermal vapor–liquid equilibrium of α-pinene + camphene/longifolene + abietic acid + palustric acid + neoabietic acid systems[J]. Chinese Journal of Chemical Engineering, 2023, 53(1): 155-169.

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Measurement and prediction of isothermal vapor–liquid equilibrium of α-pinene + camphene/longifolene + abietic acid + palustric acid + neoabietic acid systems

Measurement and prediction of isothermal vapor–liquid equilibrium of α-pinene + camphene/longifolene + abietic acid + palustric acid + neoabietic acid systems

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