{"title":"Preparation and performance study of multistage enhanced viscoelastic gel based on dynamic network structure","authors":"Zhaonian Zhang , Lifeng Chen , Huiyong Zeng , Minghao Xue , Feiyang Huang , Weiwei Sheng","doi":"10.1016/j.molliq.2025.127586","DOIUrl":"10.1016/j.molliq.2025.127586","url":null,"abstract":"<div><div>Polymer gels are widely used in oilfields for water-shutoff and enhanced oil recovery, but imparting self-healing capabilities while maintaining superior performance remains a significant challenge. In this study, a multistage enhanced intelligent gel based on a dynamic network structure was prepared, exhibiting high mechanical strength, strong adhesion, self-healing ability, and long-term stability. First, the gels with and without the addition of Polyaluminium Chloride (PAC) were analyzed using Scanning Electron Microscopy − Energy Dispersive Spectrometer (SEM-EDS) and X-ray Diffraction (XRD) tests. The results showed that with the addition of PAC, the gel structure became more compact, the crosslinked network was more complete, significantly enhancing the mechanical strength of the gel, and promoting the formation of microcrystalline regions within the system, thereby further improving the overall performance of the gel. Subsequently, the thermal resistance and long-term stability of the gel were evaluated. The results indicated that the maximum thermal resistance of the gel system reached 237.9 °C, and it maintained good stability after aging at 140 °C for 90 days. In terms of mechanical strength, adhesion properties, and self-healing ability, the results showed that the maximum compressive strength of the gel reached 545.2 kPa, the storage modulus (G’) was 50.1 kPa, and the loss modulus (G’’) was 18.1 kPa. The mechanical strength of the healed gel was able to recover to more than 60 % of its original state after damage. Adhesion tests showed that the gel exhibited excellent adhesion properties to various materials, particularly with an adhesion strength of 63.7 kPa to the sand column. Finally, the results of core displacement experiments show that the gel has a breakthrough pressure of up to 9 MPa and a residual resistance factor of 796, and at the same time, the reservoir damage rate is less than 15 %, demonstrating excellent water shutdown capability and low damage characteristics for cores with different permeabilities. Therefore, this new type of smart gel provides a new technical method for water shutdown and oil recovery enhancement in oilfields.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"428 ","pages":"Article 127586"},"PeriodicalIF":5.3,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143835416","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
K. Ramya , R. Shanmugam , P. Mounica , A. Elangovan , G. Arivazhagan
{"title":"O-H⋯N, C-H⋯O, and O-H⋯π hydrogen bonds between water and 2-methylpyridine","authors":"K. Ramya , R. Shanmugam , P. Mounica , A. Elangovan , G. Arivazhagan","doi":"10.1016/j.molliq.2025.127593","DOIUrl":"10.1016/j.molliq.2025.127593","url":null,"abstract":"<div><div>Fourier Transform Infrared (FTIR) spectra of aqueous solutions of 2-methylpyridine (2-mepy) have been analyzed to identify the 2-mepy-water H-bond complexes. As an aid theoretical frequencies of the complexes have been used. Natural Bond Orbital (NBO), Quantum Theory of Atoms In Molecules (QTAIM), and Reduced Gradient (RDG) isosurface analyses have also been performed. The classical O-H⋯N/non-classical C-H⋯O hydrogen bonds follow a single/two-step electron transfer mechanism. The non-classical interaction may have the single-step process in some complexes. The H-index cannot discriminate the classical and non-classical hydrogen bonds. The electron density ρ(r), Laplacian of electron density ∇<sup>2</sup>ρ(r) follow the second order perturbation energy E(2) values in ordering only the O-H⋯N interactions. The ρ(r)/ ∇<sup>2</sup>ρ(r) value shows distinct ranges for O-H⋯N and C-H⋯O hydrogen bonds. The range of O-H⋯π interaction, which can also have negative mutual penetration value, approximates to that of C-H⋯O H-bonds.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127593"},"PeriodicalIF":5.3,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143856077","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Thermodynamics of aromatic amino acid solvation and the solute– Alcohol interactions in the highly aqueous water-tert-butanol binary mixtures","authors":"Andrey V. Kustov, Nataliya L. Smirnova","doi":"10.1016/j.molliq.2025.127581","DOIUrl":"10.1016/j.molliq.2025.127581","url":null,"abstract":"<div><div>This paper focuses on thermodynamics of solvation of two essential aromatic amino acids, <em>viz</em>. L-phenylalanine and L-tryptophan, in highly aqueous water- tertiary butanol (<em>t</em>-BuOH) mixtures at 298.15 K. The experimental results are used to compute pair and triplet interaction parameters between the amino acid and alcohol molecules in water. The pair interaction is found to be repulsive due to the unfavorable enthalpic term, while the favorable entropy change leads to the attractive amino acid interaction with two alcohol molecules. The most important finding from the information obtained is that many-body correlations between <em>t</em>-BuOH molecules are responsible for alcohol clustering in water and pronounced extrema on the curves of Δ<sub>t</sub><em>Y</em><sup>0</sup> –<em>vs X<sub>t</sub></em><sub>-BuOH</sub> for both aromatic amino acids.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127581"},"PeriodicalIF":5.3,"publicationDate":"2025-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143847648","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Madhuri Shah, P. Suraj Singh, N. Priyanka, Th.Gomti Devi
{"title":"Synthesis and characterization of hydrophobic and hydrophilic deep eutectic solvents: Spectroscopic, DFT, molecular docking analysis","authors":"Madhuri Shah, P. Suraj Singh, N. Priyanka, Th.Gomti Devi","doi":"10.1016/j.molliq.2025.127584","DOIUrl":"10.1016/j.molliq.2025.127584","url":null,"abstract":"<div><div>Skin health has become a significant concern due to environmental, lifestyle, and technological factors. People are looking for products that benefit the skin despite busy work schedules. Our work focuses on the four molecules with potential formulations for novel skin care ointments or drugs targeting hyperpigmentation and anti-aging. Menthol + Thymol and L-Asparagine + Malonic acid are hydrophobic and hydrophilic deep eutectic solvents chosen for the study. We hope to pave the way for new therapeutic approaches by employing vibrational spectroscopic techniques, such as Fourier-transform infrared and Raman spectroscopy, along with quantum computational methods. The Density Functional Theory approach is utilized to examine the intermolecular bond lengths formed between the two DES at the B3LYP/6-311 ++ G (d, p) level of theory. The VEDA software is used to evaluate the vibrational modes in the biomolecular complexes and analyze their potential energy distribution. The Atoms in Molecules analysis reveals that the Menthol + Thymol complex is bound by weak interactions.</div><div>In contrast, the L-Asparagine + Malonic acid is bound by a medium and partial covalent bond. We study the complex’s molecular electrostatic potential, non-linear optical properties, drug likeliness, and natural bond orbital characteristics. The molecular docking of the complexes reveals that the complex comprising Menthol + Thymol has significant inhibition properties against melanin production and collagen breakdown, making it a more suitable drug to fight skin pigmentation and aging.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127584"},"PeriodicalIF":5.3,"publicationDate":"2025-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143844134","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Brahim Ennasraoui , Hamza Ighnih , Redouane Haounati , Mohamed Rhaya , Rahime Eshaghi Malekshah , Said Alahiane , Hassan Ouachtak , Amane Jada , Abdelaziz Ait Addi
{"title":"Enhanced solar-driven photocatalytic decomposition of ciprofloxacin antibiotic and Orange G dye using innovative g-C3N4/BiOCl/Ag2MoO4 nanocomposites: Experimental and Monte Carlo simulation studies","authors":"Brahim Ennasraoui , Hamza Ighnih , Redouane Haounati , Mohamed Rhaya , Rahime Eshaghi Malekshah , Said Alahiane , Hassan Ouachtak , Amane Jada , Abdelaziz Ait Addi","doi":"10.1016/j.molliq.2025.127476","DOIUrl":"10.1016/j.molliq.2025.127476","url":null,"abstract":"<div><div>This study explores the production and application of a nanomaterial composed of g-C<sub>3</sub>N<sub>4</sub>, BiOCl, and Ag<sub>2</sub>MoO<sub>4</sub> for the photocatalytic degradation of Orange G dye (OG) and Ciprofloxacin antibiotic (CIP). The synthesized nanocomposite photocatalyst (g-C<sub>3</sub>N4/BiOCl/Ag<sub>2</sub>MoO<sub>4</sub>), along with the individual photocatalysts (g-C<sub>3</sub>N<sub>4</sub>, BiOCl, and Ag<sub>2</sub>MoO<sub>4</sub>), were thoroughly characterized. This included analysing their crystallinity using XRD, structure with FTIR, morphology through SEM and TEM, and composition and valence states using EDX and XPS. The characterization examination approves the successful formation of g-C<sub>3</sub>N<sub>4</sub>/BiOCl/Ag<sub>2</sub>MoO<sub>4</sub> nanoparticles with high crystallinity. The photocatalytic results indicated that the ternary nanocomposite is very effective at degrading pollutant molecules, achieving a 97 % reduction in Orange G in 60 min and a 90 % reduction in Ciprofloxacin in 100 min, facilitated by redox reactions powered by solar energy.</div><div>Ultimately, the recyclable nature of the nanocomposite photocatalyst demonstrates its sustained photocatalytic efficacy over four cycles. Furthermore, through UV–vis diffuse reflectance spectroscopy (DRS) and active species capture, a proposed photocatalytic mechanism elucidates the enhanced performance of g-C<sub>3</sub>N<sub>4</sub>/BiOCl/Ag<sub>2</sub>MoO<sub>4</sub>. In simulation calculations, DFT was used to optimize the structures. Then, Monte Carlo simulations were applied to investigate the adsorption mechanism of the OG and CIP molecules on g-C<sub>3</sub>N<sub>4</sub>/BiOCl/Ag<sub>2</sub>MoO<sub>4</sub> surface. As a result, the adsorption of OG on nanocomposite was higher than the adsorption of CIP on g-C<sub>3</sub>N<sub>4</sub>/BiOCl/Ag<sub>2</sub>MoO<sub>4</sub> surface due to its high negative energy.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127476"},"PeriodicalIF":5.3,"publicationDate":"2025-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143834978","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Yanyu Wei , Zekai Jin , Li Wang , Sisi Li , Gang Zhang , Zhengchun Cai , Yonghong Li , Bo Fu
{"title":"Optimization of acrylonitrile exhaust gas absorbent based on experimental and quantum computational chemistry","authors":"Yanyu Wei , Zekai Jin , Li Wang , Sisi Li , Gang Zhang , Zhengchun Cai , Yonghong Li , Bo Fu","doi":"10.1016/j.molliq.2025.127569","DOIUrl":"10.1016/j.molliq.2025.127569","url":null,"abstract":"<div><div>This study aims to develop an efficient absorbent for acrylonitrile (AN) waste gas. In industry, choosing an efficient absorbent is an effective way to improve the efficiency of exhaust gas absorption. Thirteen common solvents were initially screened based on their gas–liquid partition coefficients, and five solvents—NMP, TEA, SUL, TGDE, and TGBE—were selected for further investigation. The molecular interactions between AN and these solvents were analyzed using advanced computational methods, including electrostatic potential (ESP) analysis, atoms in molecules (AIM) analysis, independent gradient model (IGM) analysis, and symmetry-adapted perturbation theory (SAPT) energy decomposition. The results revealed that dispersion and electrostatic forces were the primary contributors to the interactions between AN and the absorbents. Based on these computational findings, experimental tests were conducted using TGBE as the main solvent combined with other co-solvents. The composite solvent of TGBE and SUL demonstrated the best performance, maintaining an absorption efficiency above 93.5% after nine absorption–desorption cycles, indicating strong regeneration potential and practical applicability for AN waste gas treatment. This study provides valuable insights into the design of efficient absorbents for AN treatment and supports the development of sustainable industrial practices.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127569"},"PeriodicalIF":5.3,"publicationDate":"2025-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143838259","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Jiawei Bao, Lu Li, Lanzhen Ban, Xia Pi, Chunmei Li
{"title":"A novel efficient method for the simultaneous recycle of amygdalin and oil from bitter apricot kernels: Ultrasonication based on natural deep eutectic solvent","authors":"Jiawei Bao, Lu Li, Lanzhen Ban, Xia Pi, Chunmei Li","doi":"10.1016/j.molliq.2025.127592","DOIUrl":"10.1016/j.molliq.2025.127592","url":null,"abstract":"<div><div>Bitter apricot kernel (BAK) is a good source of amygdalin and oil. However, the current production process faces challenges including the inability to simultaneously extract amygdalin and oil, and the risk of toxicity due to amygdalin contamination in the oil. A novel, green and efficient ultrasonication-assisted extraction (UAE) method based on a natural deep eutectic solvent (NADES) composed of choline chloride-lactic acid (CC-LA) was established for simultaneous extraction of amygdalin and oil from BAK for the first time. Under optimizing conditions of a liquid-to-solid ratio of 18 mL/g, ultrasonic power of 420 W, temperature of 42 °C, and extraction time of 32 min, the highest yields of amygdalin and oil were achieved at 10.22 ± 0.04 % and 45.64 ± 0.24 %, respectively. The yield of amygdalin in UAE based on CC-LA was twice and nineteen times that of methanol (90 %, v/v) and water, respectively. Meanwhile, the yield of oil obtained by this new method was comparable to that by organic solvent extraction methods. The fatty acid composition of oil obtained by this method was consistent with that by conventional extraction methods. Scanning electron microscopy (SEM) analysis indicated that CC-LA and UAE had a synergistic effect on the destruction of BAK’s microstructure, which facilitated the recovery of amygdalin and oil. Molecular dynamics simulation results showed that amygdalin in CC-LA reached a higher solvent-accessible surface area (SASA) and formed more hydrogen bonds with longer lifetimes and greater stability. Furthermore, this new method demonstrated potential for industrial scalability.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127592"},"PeriodicalIF":5.3,"publicationDate":"2025-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143834975","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Fakhra Sharif , Shafaqat Ali , Muhammad Zahid , Muhammad Adrees , Muhammad Saleem Arif
{"title":"Preparation of novel biochar-based ternary composite using graphitic carbon nitride and layer double hydroxide for Cr(VI) removal in wastewater","authors":"Fakhra Sharif , Shafaqat Ali , Muhammad Zahid , Muhammad Adrees , Muhammad Saleem Arif","doi":"10.1016/j.molliq.2025.127582","DOIUrl":"10.1016/j.molliq.2025.127582","url":null,"abstract":"<div><div>Chromium (Cr) is a toxic element released from leather tanning and textile industries. Thus, herein we synthesized biochar-based composites using graphitic carbon nitride (GCN) and layer double hydroxide (LDH) for Cr(VI) removal from wastewater. Biochar/GCN/LDH ternary composite showed the highest Cr(VI) (up to 95 %; 79.27 mg g<sup>−1</sup>) sorption than biochar/LDH (90 %; 75.23 mg g<sup>−1</sup>) and biochar/GCN composites (89 %; 74.86 mg g<sup>−1</sup>) at pH 4,7 with 1.2 g L<sup>−1</sup> sorbent dose, 100 mg L<sup>−1</sup> Cr concentration and 2 h reaction time. The regeneration/recyclability study provided up to 98 % desorption of Cr(VI) from biochar/GCN/LDH ternary composite exhibiting its high recyclability potential. The –OH, carbonyl, M−O−M, M−O and O−M−O (M = Zn/Fe) functional groups as well as highly porous biochar composites removed Cr(VI) by ion exchange and electrostatic interactions. Thus, considering the efficient adsorption potential and stability of ecofriendly biochar-based composites, the commercial-scale application for real wastewater is highly recommended in continuous-flow systems.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127582"},"PeriodicalIF":5.3,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143838268","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Victor S. Pereira , Thaíssa S. Beck , Letícia Zibetti , Bruno S.C. Santos , Amanda C. Moraes , Caroline R. Bender , Marcos A. Villetti , Helio G. Bonacorso , Clarissa P. Frizzo
{"title":"Impact of imidazolium-based ionic liquid, functionalized with aromatic compounds, on thermophysical and aggregation properties","authors":"Victor S. Pereira , Thaíssa S. Beck , Letícia Zibetti , Bruno S.C. Santos , Amanda C. Moraes , Caroline R. Bender , Marcos A. Villetti , Helio G. Bonacorso , Clarissa P. Frizzo","doi":"10.1016/j.molliq.2025.127579","DOIUrl":"10.1016/j.molliq.2025.127579","url":null,"abstract":"<div><div>New imidazolium-based ionic liquids ([But(MIM)Br][Br]) functionalized with aromatic compounds (clioquinol, 1-naphthol, 2,4-dibromophenol, and eugenol) were synthesized at excellent yields (81–94 %). Thermal stability was evaluated, and it was found that the ionic liquids (ILs) were stabler than their aromatic precursors — the least stable decomposed at 152 °C and the most stable at 241 °C. The ILs had greater water solubility than their aromatic precursors and a higher density than water. The self-assembly properties of the ILs in an aqueous medium were determined, and the free energy of aggregation values indicated that the aggregation process was exergonic. The order of the critical aggregation concentrations, which are related to the hydrophobicity of the ILs, were as follows: [DBPB(MIM)][Br] < [CliB(MIM)][Br] = [NaphtB(MIM)][Br] < [EgB(MIM)][Br]. The contact angle of the samples with the PET surface, spreading coefficient, and surface free energy were used to evaluate the ILs’ hydrophobicity. In this IL series, [DBPB(MIM)][Br] had the highest hydrophobicity and the greatest tendency to form aggregates in water (lower critical aggregation concentration). By contrast, [EgB(MIM)][Br] had the lowest hydrophobicity and the least tendency to self-organize in solution. Our results highlight the influence that different aromatic compounds have on the physicochemical properties of ILs in polar solvents.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127579"},"PeriodicalIF":5.3,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143844135","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Aleksandra Sander , Marko Rogošić , Alegra Vezjak Fluksi , Leonarda Frljak , Ana Petračić , Jelena Parlov Vuković
{"title":"Evaluation of different methods for the separation of acetonitrile and water. Part 1: Extractive distillation and distillation under reduced pressure","authors":"Aleksandra Sander , Marko Rogošić , Alegra Vezjak Fluksi , Leonarda Frljak , Ana Petračić , Jelena Parlov Vuković","doi":"10.1016/j.molliq.2025.127576","DOIUrl":"10.1016/j.molliq.2025.127576","url":null,"abstract":"<div><div>Conventional distillation is not able to separate the components of azeotropic mixtures efficiently, as vapour and liquid phase are identical in composition, and other techniques such as pressure swing distillation or distillation with entrainer are often used. The aim of this study was to explore the novel possibilities for separating azeotrope-forming mixture of acetonitrile and water. In this respect, extractive distillation and reduced pressure distillation were investigated. Extractive distillation was carried out with hydrophilic deep eutectic solvents (DESs) and various solid compounds. Reduced pressure distillation was carried out with and without entrainer. According to experiments, K<sub>2</sub>CO<sub>3</sub> – ethylene glycol (1:10) and choline chloride were found to be the best new entrainers for extractive distillation, and novel DESs based on glycolic acid performed best in entrained reduced pressure distillation. The entraining effect was predicted with the COSMO-RS model, by calculating the <em>σ</em>-profiles of individual components and mixtures as well as the activity coefficients of individual components. Better predictions were obtained for extractive distillation with liquid DES entrainers. Vacuum evaporation proved to be a successful method for the regeneration of hydrophilic DESs.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127576"},"PeriodicalIF":5.3,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143838266","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}