High-pressure phase behavior of the carbon dioxide-trifluoropropylisobutyl polyhedral oligomeric silsesquioxane binary system

IF 4.4 3区工程技术 Q2 CHEMISTRY, PHYSICAL Journal of Supercritical Fluids Pub Date : 2025-01-29 DOI:10.1016/j.supflu.2025.106538

Alican Ertas, Cerag Dilek

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Abstract

The solubility of a bifunctional polyhedral oligomeric silsesquioxane, trifluoropropylisobutyl (TFIB) POSS, in supercritical carbon dioxide (scCO₂) was investigated. In the temperature and pressure ranges of 308 K to 323 K and 8.8 MPa to 14.5 MPa, respectively, TFIB POSS is soluble in scCO₂ up to 2.0 × 10⁻² by weight fraction corresponding to 1.0 × 10⁻³ by mole fraction, which is between the solubility of its monofunctional counterparts, octaisobutyl POSS and octatrifluoropropyl POSS. The study includes the modeling of the TFIB POSS-CO₂ binary system phase equilibrium with the density-based semi-empirical equations and Peng Robinson+COSMO segment activity coefficient (PR+COSMOSAC) equation of state (EOS). The prediction of the equation of state has been improved for the cage-structured molecule by introducing new electrostatic and dispersion contributions. While the density-based relations provide better fits to the solubility isotherms, the main advantage of the EOS is its applicability for a priori phase equilibrium predictions for the CO₂-POSS systems in the absence of the solute critical properties.

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二氧化碳-三氟丙基异丁基多面体低聚硅氧烷二元体系的高压相行为

研究了双功能多面体低聚硅氧烷三氟丙基异丁基POSS在超临界二氧化碳（scCO2）中的溶解度。在308 K ~ 323 K和8.8 MPa ~ 14.5 MPa的温度和压力范围内，TFIB POSS在scCO2中的溶解度为2.0 × 10−2（质量分数）和1.0 × 10−3（摩尔分数），介于单官能化合物辛异丁基POSS和辛三氟丙基POSS之间。利用基于密度的半经验方程和Peng Robinson+COSMO段活度系数（PR+COSMOSAC）状态方程（EOS）对TFIB POSS-CO2二元体系的相平衡进行了建模。通过引入新的静电和色散贡献，改进了笼状结构分子的状态方程预测。虽然基于密度的关系更适合溶解度等温线，但EOS的主要优点是它适用于在没有溶质临界性质的情况下对CO2-POSS体系的先验相平衡预测。

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来源期刊

Journal of Supercritical Fluids 工程技术-工程：化工

CiteScore

7.60

自引率

10.30%

发文量

236

审稿时长

56 days

期刊介绍： The Journal of Supercritical Fluids is an international journal devoted to the fundamental and applied aspects of supercritical fluids and processes. Its aim is to provide a focused platform for academic and industrial researchers to report their findings and to have ready access to the advances in this rapidly growing field. Its coverage is multidisciplinary and includes both basic and applied topics. Thermodynamics and phase equilibria, reaction kinetics and rate processes, thermal and transport properties, and all topics related to processing such as separations (extraction, fractionation, purification, chromatography) nucleation and impregnation are within the scope. Accounts of specific engineering applications such as those encountered in food, fuel, natural products, minerals, pharmaceuticals and polymer industries are included. Topics related to high pressure equipment design, analytical techniques, sensors, and process control methodologies are also within the scope of the journal.