Santosh A. Kadapure , Umesh B. Deshannavar , Amith Gadagi , Prasad Hegde , Natarajan Rajamohan
{"title":"氯胆碱-乙二醇捕集CO₂的实验优化与机器学习建模","authors":"Santosh A. Kadapure , Umesh B. Deshannavar , Amith Gadagi , Prasad Hegde , Natarajan Rajamohan","doi":"10.1016/j.molliq.2025.128068","DOIUrl":null,"url":null,"abstract":"<div><div>Deep eutectic solvents are emerging as sustainable and environmentally friendly alternatives for carbon dioxide absorption. This experimental study investigated the efficient capture of CO<sub>2</sub> using deep eutectic solvents. The pressure drop method was employed to evaluate the absorption capabilities of various deep eutectic solvent formulations. The response surface methodology was used to identify and optimize the experimental parameters and the best operational conditions for CO<sub>2</sub> absorption. Solubility studies were conducted under controlled conditions, such as deep eutectic solvent mole ratios (ranging from 1:1 to 1:6), contact times (from 63 to 693 min), and water percentages (from 17.5 % to 30 %). The results indicated that the optimal CO<sub>2</sub> absorption occurred at a deep eutectic solvent molar ratio of 1:4.75, a contact time of 693 min, and a starting pressure of 15 bar. To further analyze the physical property data obtained from our experiments, ANOVA was used to assess the significance of various influencing factors. Fourier transform infrared spectroscopy confirmed the presence of CO<sub>2</sub> in the DES after absorption. The XGBOOST machine learning algorithm, which was employed to build the prediction model for solubility, successfully predicted the solubility with a maximum error of 8.1 %. This study highlights the potential of deep eutectic solvents for effective CO<sub>2</sub> capture and provides a framework for further optimisation and application.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"434 ","pages":"Article 128068"},"PeriodicalIF":5.3000,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Experimental optimization and machine learning modeling of CO₂ capture in choline chloride-ethylene glycol\",\"authors\":\"Santosh A. Kadapure , Umesh B. Deshannavar , Amith Gadagi , Prasad Hegde , Natarajan Rajamohan\",\"doi\":\"10.1016/j.molliq.2025.128068\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Deep eutectic solvents are emerging as sustainable and environmentally friendly alternatives for carbon dioxide absorption. This experimental study investigated the efficient capture of CO<sub>2</sub> using deep eutectic solvents. The pressure drop method was employed to evaluate the absorption capabilities of various deep eutectic solvent formulations. The response surface methodology was used to identify and optimize the experimental parameters and the best operational conditions for CO<sub>2</sub> absorption. Solubility studies were conducted under controlled conditions, such as deep eutectic solvent mole ratios (ranging from 1:1 to 1:6), contact times (from 63 to 693 min), and water percentages (from 17.5 % to 30 %). The results indicated that the optimal CO<sub>2</sub> absorption occurred at a deep eutectic solvent molar ratio of 1:4.75, a contact time of 693 min, and a starting pressure of 15 bar. To further analyze the physical property data obtained from our experiments, ANOVA was used to assess the significance of various influencing factors. Fourier transform infrared spectroscopy confirmed the presence of CO<sub>2</sub> in the DES after absorption. The XGBOOST machine learning algorithm, which was employed to build the prediction model for solubility, successfully predicted the solubility with a maximum error of 8.1 %. This study highlights the potential of deep eutectic solvents for effective CO<sub>2</sub> capture and provides a framework for further optimisation and application.</div></div>\",\"PeriodicalId\":371,\"journal\":{\"name\":\"Journal of Molecular Liquids\",\"volume\":\"434 \",\"pages\":\"Article 128068\"},\"PeriodicalIF\":5.3000,\"publicationDate\":\"2025-06-30\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Molecular Liquids\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0167732225012450\",\"RegionNum\":2,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Liquids","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0167732225012450","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Experimental optimization and machine learning modeling of CO₂ capture in choline chloride-ethylene glycol
Deep eutectic solvents are emerging as sustainable and environmentally friendly alternatives for carbon dioxide absorption. This experimental study investigated the efficient capture of CO2 using deep eutectic solvents. The pressure drop method was employed to evaluate the absorption capabilities of various deep eutectic solvent formulations. The response surface methodology was used to identify and optimize the experimental parameters and the best operational conditions for CO2 absorption. Solubility studies were conducted under controlled conditions, such as deep eutectic solvent mole ratios (ranging from 1:1 to 1:6), contact times (from 63 to 693 min), and water percentages (from 17.5 % to 30 %). The results indicated that the optimal CO2 absorption occurred at a deep eutectic solvent molar ratio of 1:4.75, a contact time of 693 min, and a starting pressure of 15 bar. To further analyze the physical property data obtained from our experiments, ANOVA was used to assess the significance of various influencing factors. Fourier transform infrared spectroscopy confirmed the presence of CO2 in the DES after absorption. The XGBOOST machine learning algorithm, which was employed to build the prediction model for solubility, successfully predicted the solubility with a maximum error of 8.1 %. This study highlights the potential of deep eutectic solvents for effective CO2 capture and provides a framework for further optimisation and application.
期刊介绍:
The journal includes papers in the following areas:
– Simple organic liquids and mixtures
– Ionic liquids
– Surfactant solutions (including micelles and vesicles) and liquid interfaces
– Colloidal solutions and nanoparticles
– Thermotropic and lyotropic liquid crystals
– Ferrofluids
– Water, aqueous solutions and other hydrogen-bonded liquids
– Lubricants, polymer solutions and melts
– Molten metals and salts
– Phase transitions and critical phenomena in liquids and confined fluids
– Self assembly in complex liquids.– Biomolecules in solution
The emphasis is on the molecular (or microscopic) understanding of particular liquids or liquid systems, especially concerning structure, dynamics and intermolecular forces. The experimental techniques used may include:
– Conventional spectroscopy (mid-IR and far-IR, Raman, NMR, etc.)
– Non-linear optics and time resolved spectroscopy (psec, fsec, asec, ISRS, etc.)
– Light scattering (Rayleigh, Brillouin, PCS, etc.)
– Dielectric relaxation
– X-ray and neutron scattering and diffraction.
Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.