Separation of n-heptane and tert-butanol by ionic liquids based on COSMO-SAC model

Chen, Zhengrun; Zhang, Hongru; Li, Huiyuan; Xu, Ying; Shen, Yuanyuan; Zhu, Zhaoyou; Gao, Jun; Ma, Yixin; Wang, Yinglong

doi:10.1016/j.gee.2021.02.008

Cited by 33 publications

(13 citation statements)

References 52 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The “clean” tool is employed to modify the bond lengths and angles for the structures’ initial optimization. Then, the initial molecular structures are optimized using the Dmol 3 module, and process parameters are set to the GGA/VWN-BP function with the DNP set to 3.5 . Finally, the computed COSMO files are imported into COSMO-SAC software to generate the σ profiles.…”

Section: Dataset and Methodologymentioning

confidence: 99%

“…Then, the initial molecular structures are optimized using the Dmol 3 module, and process parameters are set to the GGA/VWN-BP function with the DNP set to 3.5. 62 Finally, the computed COSMO files are imported into COSMO-SAC software to generate the σ profiles. Meanwhile, the cavity volume, V cosmo (nm 3 ), of ions, which shows the contribution of ionic size to the property, can be extracted from the computed COSMO files.…”

Section: Dataset Of Thermal Conductivitymentioning

confidence: 99%

See 1 more Smart Citation

Predicting the Thermal Conductivity of Ionic Liquids Using a Quantitative Structure–Property Relationship

Ren

Song

et al. 2022

Ind. Eng. Chem. Res.

View full text Add to dashboard Cite

Thermal conductivity (λ) is an extremely crucial indicator of the heat transfer capability of ionic liquids (ILs) and plays a critical function in their industrial applications. In this study, there are two descriptors for model construction, namely, the charge density distribution area of ions at a specific interval (S σi) obtained using the conductor-like screening model for the segment activity coefficient (COSMO-SAC) and the cavity volume of ILs (V cosmo). Using the multiple linear regression (MLR) approach, a quantitative structure–property relationship (QSPR) model was proposed to describe the thermal conductivity of ILs. Furthermore, 606 experiment data points for 44 ILs at different temperatures and pressures were collected from the literature, which were randomly divided into a training set and a testing set for feasibility analysis. For the model built by the total data, its determination coefficients (R 2), root mean square error (RMSE), and average absolute relative deviation (AARD) are 0.9713, 0.004304, and 2.18%, respectively; thus, the developed λ-QSPR model offers a relatively good prediction of λ for ILs. Meanwhile, the percentage of extraterritorial points in the model’s application domain (AD) analysis is only 3.80% and the double extraterritorial region is blank. Overall, the proposed model reproduces the change of λ with temperature (T) and pressure (p) well and outperforms other models of similar type. Moreover, it provides an effective approach to predicting the thermal conductivity of ILs.

show abstract

Section: Dataset and Methodologymentioning

confidence: 99%

Section: Dataset Of Thermal Conductivitymentioning

confidence: 99%

Predicting the Thermal Conductivity of Ionic Liquids Using a Quantitative Structure–Property Relationship

Ren

Song

et al. 2022

Ind. Eng. Chem. Res.

View full text Add to dashboard Cite

show abstract

“…Originally proposed by Klamt et al, , this method has been extensively demonstrated to be qualitatively reliable and in many cases also quantitatively acceptable for many different thermodynamic properties such as the activity coefficient and liquid–liquid and vapor–liquid equilibria. The systems that have been evaluated by COSMO-RS predictions range from conventional molecules to ILs − and recently also to DESs. , As the full introduction of the COSMO-RS theory has been well elaborated in the literature, ,, the following mainly addresses the calculation details about the thermodynamic properties considered in the theoretical DES screening.…”

Section: Methods For Des Screeningmentioning

confidence: 99%

Rational Screening of Deep Eutectic Solvents for the Direct Extraction of α-Tocopherol from Deodorized Distillates

Cheng

Qin

Cheng

et al. 2022

ACS Sustainable Chem. Eng.

View full text Add to dashboard Cite

As traditional methods for retrieving natural vitamin E suffer from harsh operating conditions and poor process performance, seeking more energy-efficient and sustainable alternative approaches is highly desirable. In this work, deep eutectic solvents (DESs) as a class of emerging media are particularly proposed for the extraction of vitamin E (modeled by α-tocopherol) from deodorized distillates under mild operating conditions. To select DESs suitable for this task, a rational screening method is presented which covers the thermodynamic evaluation of individual components and component combinations, the assessment of environment, health, and safety (EHS) impacts of components, and the eutectic behavior estimation of component combinations. Based on experimentally reported DESs from the literature, individual components as well as random combinations of potential hydrogen bond acceptors (HBAs) and hydrogen bond donors (HBDs) are successively prescreened by COSMO-RS predicted thermodynamic properties. Five EHS-related properties of HBDs are assessed by VEGA. The formation of eutectics and the corresponding operating window of different HBA–HBD combinations are estimated by COSMO-RS solid–liquid equilibria prediction. Experiments are finally performed with the top-ranked DESs, which well validates the reliability of the screening method and identifies tetrabutylphosphonium chloride–ethanolamine (2:1) as a suitable DES for the α-tocopherol extraction.

show abstract

“…Another area that requires more research studies is in the utilization of US with relatively green demulsifiers and chemical reagents in EOR such as bio-demulsifiers [106] , deep eutectic solvents [113] , [114] , [115] and ionic liquids [98] , [99] , [100] , [101] , [102] , [103] , [104] , [105] . There are many studies that have highlighted the environmental benign characteristics of these solvents [93] , [94] , [95] , [96] , [97] . In addition to their greenness, they have been described as having low vapor pressure, thermal stability and non-flammability.…”

Section: Prospects and Future Trendmentioning

confidence: 99%

Recent developments, challenges, and prospects of ultrasound-assisted oil technologies

Adeyemi

Meribout

Khezzar

2022

Ultrasonics Sonochemistry

View full text Add to dashboard Cite

show abstract

Separation of n-heptane and tert-butanol by ionic liquids based on COSMO-SAC model

Cited by 33 publications

References 52 publications

Predicting the Thermal Conductivity of Ionic Liquids Using a Quantitative Structure–Property Relationship

Predicting the Thermal Conductivity of Ionic Liquids Using a Quantitative Structure–Property Relationship

Rational Screening of Deep Eutectic Solvents for the Direct Extraction of α-Tocopherol from Deodorized Distillates

Recent developments, challenges, and prospects of ultrasound-assisted oil technologies

Contact Info

Product

Resources

About