1,3-Propanediol extraction from aqueous phase using hydrophobic eutectic solvents: Insights from experiments and molecular dynamics simulations

Journal of Molecular Liquids, Год журнала: 2025, Номер unknown, С. 127026 - 127026

Опубликована: Янв. 1, 2025

Язык: Английский

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Phase Behavior and Microscopic Mechanisms of Separation of n-Hexane and Methylcyclopentane Mixtures with Deep Eutectic Solvents

Journal of Chemical & Engineering Data, Год журнала: 2025, Номер unknown

Опубликована: Янв. 29, 2025

Язык: Английский

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Analysis of steric hindrance in the separation of ethanol–methyl acetate azeotropic mixture using deep eutectic solvents

AIChE Journal, Год журнала: 2025, Номер unknown

Опубликована: Март 4, 2025

Abstract The separation of azeotropes is great significance for improving product quality, optimizing production processes, and promoting the development related technologies. This study used quaternary ammonium salt‐based deep eutectic solvents (DESs) to separate azeotropic ethanol methyl acetate mixtures. COSMO‐RS software was facilitate screening extractants. best extractant selected from 16 hydrogen bond acceptors 38 donors, vapor–liquid equilibrium experiments were subsequently conducted experimental verification. experiment demonstrated that DESs synthesized alcohol salt chemicals relatively practical, with effect varying according diols employed as donors. Concurrently, quantitative calculations conduct a microscopic analysis elucidate underlying mechanism spatial hindrance on performance ethanol–methyl acetate.

Язык: Английский

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Experimental and mechanism study of separation of ethanol-ethyl tert-butyl ether with deep eutectic solvents based on molecular simulation

Separation and Purification Technology, Год журнала: 2024, Номер 359, С. 130587 - 130587

Опубликована: Ноя. 17, 2024

Язык: Английский

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Vapour–liquid equilibrium using quantum chemical molecular dynamics simulation and radial distribution function analysis

The Canadian Journal of Chemical Engineering, Год журнала: 2024, Номер unknown

Опубликована: Ноя. 10, 2024

Abstract Instead of the classical molecular simulation widely implemented for estimating vapour–liquid equilibrium (VLE), a quantum chemical (QC) dynamics was applied to VLE estimation in three typical systems that include deep eutectic solvent (DES) and an ionic liquid (IL). In addition, radial distribution function (RDF) derived from QC examine behaviour phase. A mean absolute error 2.72% obtained compared experimental data. The RDF analysis explains relative volatility increase acetic acid water binary system with propyl acetate solvent. This indicated DES mixture comprising glycerol choline chloride facilitated separation i ‐propanol. interaction between ethyl sulphate pair help 1‐ethyl‐3‐methylimidazolium as IL is stronger than ethanol water, which how improves vapour

Язык: Английский

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Kinetic and Mechanistic Studies on the Synthesis of Dimethyl Carbonate Reaction with Deep Eutectic Solvents as Catalysts

Опубликована: Янв. 1, 2024

Язык: Английский

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Mechanisms and Separation Processes of Tert-Butanol/Water System Using Tetraethylammonium Chloride-Based Deep Eutectic Solvents as Entrainers

Опубликована: Янв. 1, 2024

Язык: Английский

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Kinetic and mechanistic studies on the synthesis of dimethyl carbonate reaction using deep eutectic solvents as catalysts

Chemical Engineering Journal, Год журнала: 2024, Номер 499, С. 156576 - 156576

Опубликована: Окт. 11, 2024

Язык: Английский

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Molecular mechanism and process of efficient separation of tert-butanol and water azeotrope using tetraethylammonium chloride-based deep eutectic solvents

Journal of Molecular Liquids, Год журнала: 2024, Номер unknown, С. 126343 - 126343

Опубликована: Окт. 1, 2024

Язык: Английский

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