Molecular mechanism and process of efficient separation of tert-butanol and water azeotrope using tetraethylammonium chloride-based deep eutectic solvents
Jun Li, Renting Li, Suying Chu, Xuebin Liu, Lei Li, Zhanhua Ma, Lanyi Sun
{"title":"Molecular mechanism and process of efficient separation of tert-butanol and water azeotrope using tetraethylammonium chloride-based deep eutectic solvents","authors":"Jun Li, Renting Li, Suying Chu, Xuebin Liu, Lei Li, Zhanhua Ma, Lanyi Sun","doi":"10.1016/j.molliq.2024.126343","DOIUrl":null,"url":null,"abstract":"<div><div>Tert-butanol (TBA) is a crucial solvent in the chemical and pharmaceutical industries. However, an azeotrope forms with water during its production process, making separation via traditional distillation methods challenging. This study employed the COSMO-Segment Activity Coefficient (COSMO-SAC) model to screen deep eutectic solvents (DESs) for the separation of the TBA-water azeotrope via extractive distillation (ED). Three DESs were selected and prepared: DES1 (tetraethylammonium chloride (TEAC): acetamide (1:2 M ratio)), DES2 (TEAC: ethylene glycol (EG) (1:2 M ratio)), and DES3 (TEAC: imidazole: EG (1:2:1 M ratio)). Vapor-liquid equilibrium (VLE) data for the TBA-water-DES systems were measured at 101.3 kPa. The results indicated that at 20 % (mole fraction) DES, all DESs disrupted the azeotrope, with DES3 proving the most effective. The Non-Random Two-Liquid (NRTL) model accurately fitted the experimental data. Quantum chemical analysis showed stronger interactions between the DES and water compared to TBA, leading to the disruption of the azeotrope. Process optimization of DES3-ED, using total annual cost (TAC) as the objective function, revealed significantly better economic performance compared to the conventional EG-ED process.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"415 ","pages":"Article 126343"},"PeriodicalIF":5.3000,"publicationDate":"2024-10-28","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/S0167732224024024","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
Tert-butanol (TBA) is a crucial solvent in the chemical and pharmaceutical industries. However, an azeotrope forms with water during its production process, making separation via traditional distillation methods challenging. This study employed the COSMO-Segment Activity Coefficient (COSMO-SAC) model to screen deep eutectic solvents (DESs) for the separation of the TBA-water azeotrope via extractive distillation (ED). Three DESs were selected and prepared: DES1 (tetraethylammonium chloride (TEAC): acetamide (1:2 M ratio)), DES2 (TEAC: ethylene glycol (EG) (1:2 M ratio)), and DES3 (TEAC: imidazole: EG (1:2:1 M ratio)). Vapor-liquid equilibrium (VLE) data for the TBA-water-DES systems were measured at 101.3 kPa. The results indicated that at 20 % (mole fraction) DES, all DESs disrupted the azeotrope, with DES3 proving the most effective. The Non-Random Two-Liquid (NRTL) model accurately fitted the experimental data. Quantum chemical analysis showed stronger interactions between the DES and water compared to TBA, leading to the disruption of the azeotrope. Process optimization of DES3-ED, using total annual cost (TAC) as the objective function, revealed significantly better economic performance compared to the conventional EG-ED process.
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.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
