Dataset Information

Carbon Dioxide Solubility in Nonionic Deep Eutectic Solvents Containing Phenolic Alcohols.

ABSTRACT: Deep eutectic solvents (DES) are a new class of green solvents that have shown unique properties in several process applications. This study evaluates nonionic DES containing phenolic alcohols as solvents for carbon dioxide (CO₂) capture applications. Potential phenolic alcohols and the molar ratio between DES constituents were preselected for experimental investigations based on the conductor-like screening model for realistic solvation (COSMO-RS). CO₂ solubility was experimentally determined in two different DES, namely, L-menthol/thymol in 1:2 molar ratio and thymol/2,6-xylenol in 1:1 molar ratio, at various temperatures and pressures. CO₂ solubility in the studied systems was higher than that reported in the literature for ionic DES and ionic liquids. This study demonstrates that nonionic DES containing phenolic alcohols can be excellent, inexpensive, and simple solvents for CO₂ capture.

SUBMITTER: Alhadid A

PROVIDER: S-EPMC8980276 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature

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Carbon Dioxide Solubility in Nonionic Deep Eutectic Solvents Containing Phenolic Alcohols.

Alhadid Ahmad A Safarov Javid J Mokrushina Liudmila L Müller Karsten K Minceva Mirjana M

Frontiers in chemistry 20220322

Deep eutectic solvents (DES) are a new class of green solvents that have shown unique properties in several process applications. This study evaluates nonionic DES containing phenolic alcohols as solvents for carbon dioxide (CO<sub>2</sub>) capture applications. Potential phenolic alcohols and the molar ratio between DES constituents were preselected for experimental investigations based on the conductor-like screening model for realistic solvation (COSMO-RS). CO<sub>2</sub> solubility was exper ...[more]

PMID: 35392423

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Project description:In recent years, deep eutectic solvents (DESs) have garnered considerable attention for their potential in carbon capture and utilization processes. Predicting the carbon dioxide (CO2) solubility in DES is crucial for optimizing these solvent systems and advancing their application in sustainable technologies. In this study, we presented an evolving hybrid Quantitative Structure-Property Relationship and Gaussian Process Regression (QSPR-GPR) model that enables accurate predictions of CO2 solubility in various DESs. The QSPR-GPR model combined the strengths of both approaches, leveraging molecular descriptors and structural features of DES components to establish a robust and adaptable predictive framework. Through a systematic evolution process, we iteratively refined the model, enhancing its performance and generalization capacity. By incorporating experimental CO2 solubility data in varied DES compositions and temperatures, we trained the model to capture the intricate solubility behaviour precisely. The analytical capability of the evolving hybrid model was validated against an extensive dataset of experimental CO2 solubility values, demonstrating its superiority over individual QSPR and GPR models. The model achieves high accuracy, capturing the complex interactions between CO2 and DES components under varying thermodynamic conditions. The versatility of the evolving hybrid model was highlighted by its ability to accommodate new experimental data and adapt to different DES compositions and temperatures. The proposed QSPR-GPR model presented a powerful tool for predicting CO2 solubility in DES, providing valuable insights for designing and optimizing solvent systems in carbon capture technologies. The model's remarkable performance enhances our understanding of CO2 solubility mechanisms and contributes to sustainable solutions for mitigating greenhouse gas emissions. As research in DESs progresses, the evolving hybrid QSPR-GPR model offers a versatile and accurate means for predicting CO2 solubility, supporting advancements in carbon capture and utilization processes towards a greener and more sustainable future.

Dataset Information

Carbon Dioxide Solubility in Nonionic Deep Eutectic Solvents Containing Phenolic Alcohols.

Publications

Carbon Dioxide Solubility in Nonionic Deep Eutectic Solvents Containing Phenolic Alcohols.

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