A new series of spiroacenaphthylene pyrrolizidine and pyrrolidine derivatives was synthesized via 1,3-dipolar cycloaddition of acenaphthoquinone with sarcosine or l-proline and various chalcone derivatives in the ionic liquid [Bmim]Br under ultrasonic irradiation at room temperature, with yields of up to 98 % within 30 min. All compounds were fully characterized and evaluated for their α-glucosidase inhibitory activity. Most derivatives showed inhibitory activity, with IC₅₀ values ranging from 32.0 ± 0.3 to 463.4 ± 1.2 µM, showing lower IC₅₀ values than acarbose (IC₅₀ = 750.0 ± 1.5 µM). Notably, compound 4k, bearing a 4-nitro substituent, had the lowest IC₅₀ value (32.0 ± 0.3 µM), suggesting favorable interactions with the enzyme active site. These findings highlight the relevance of spiroacenaphthylene scaffolds as non-glycosidic α-glucosidase inhibitors and demonstrate the utility of ionic liquids for rapid and sustainable heterocyclic synthesis, which may provide a basis for future in vivo and pharmacokinetic studies.
{"title":"Synthesis of spiro acenaphthylene pyrrolizidine and pyrrolidine compounds via 1,3-dipolar cycloaddition in ionic liquid and the investigation of their biological activity as potent α-glucosidase inhibitors","authors":"Firouz Matloubi Moghaddam , Hassan Fazli , Shaghayegh Sadredini , Nouraddin Hosseinzadeh , Somayeh Mojtabavi , Mohammad Ali Faramarzi , Alireza Foroumadi","doi":"10.1016/j.jil.2026.100187","DOIUrl":"10.1016/j.jil.2026.100187","url":null,"abstract":"<div><div>A new series of spiroacenaphthylene pyrrolizidine and pyrrolidine derivatives was synthesized via 1,3-dipolar cycloaddition of acenaphthoquinone with sarcosine or <span>l</span>-proline and various chalcone derivatives in the ionic liquid [Bmim]Br under ultrasonic irradiation at room temperature, with yields of up to 98 % within 30 min. All compounds were fully characterized and evaluated for their α-glucosidase inhibitory activity. Most derivatives showed inhibitory activity, with IC₅₀ values ranging from 32.0 ± 0.3 to 463.4 ± 1.2 µM, showing lower IC₅₀ values than acarbose (IC₅₀ = 750.0 ± 1.5 µM). Notably, compound 4k, bearing a 4-nitro substituent, had the lowest IC₅₀ value (32.0 ± 0.3 µM), suggesting favorable interactions with the enzyme active site. These findings highlight the relevance of spiroacenaphthylene scaffolds as non-glycosidic α-glucosidase inhibitors and demonstrate the utility of ionic liquids for rapid and sustainable heterocyclic synthesis, which may provide a basis for future in vivo and pharmacokinetic studies.</div></div>","PeriodicalId":100794,"journal":{"name":"Journal of Ionic Liquids","volume":"6 1","pages":"Article 100187"},"PeriodicalIF":0.0,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145925685","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-20DOI: 10.1016/j.jil.2025.100185
Nabila Shamim , Paul Chisom Emelike , Blessing Chinemerem Dike , Faruque Hasan
The increasing concentration of atmospheric CO₂ calls for the development of efficient and sustainable capture technologies. Ionic liquids (ILs) have become attractive solvent options for next-generation CO₂ capture because of their thermal stability, low vapor pressure, and structurally tunable properties. This review presents a comprehensive analysis of CO₂ solubility in ILs, and the underlying mechanisms of physical absorption driven by van der Waals and quadrupole interactions, as well as the chemical absorption via task-specific ILs (TSILs). The influence of IL composition, viscosity, free volume, and cation–anion combinations on CO₂ uptake is critically investigated. Also, experimental techniques (e.g. gravimetric microbalance, FTIR, TGA) are reviewed as essential for IL screening and performance prediction. Furthermore, key advancements in hybrid systems, such as IL-polymer composites, IL@MOFs, and supported IL membranes (SILMs), are also investigated. The environmental impacts, such as toxicity and biodegradability, are addressed, along with a techno-economic comparison with conventional solvents. The review highlights that challenges persist, especially factors such as viscosity, system-level energetics, cost, and environmental impact. The review validates that IL has a strong potential for modular and high selectivity as a CO₂ capture system.
大气中二氧化碳浓度的增加要求开发高效和可持续的捕集技术。离子液体（ILs）由于其热稳定性、低蒸汽压和结构可调的特性，已成为下一代二氧化碳捕获的有吸引力的溶剂选择。本文综述了CO₂在il中的溶解度、van der Waals和四极相互作用驱动的物理吸收机制以及通过任务特异性il （TSILs）的化学吸收的综合分析。IL组成、粘度、自由体积和正负离子组合对CO₂吸收的影响进行了严格的研究。此外，实验技术（如重量微天平，FTIR， TGA）被认为是IL筛选和性能预测的必要条件。此外，还研究了混合系统的关键进展，如IL-聚合物复合材料，IL@MOFs和负载IL膜（SILMs）。对环境的影响，如毒性和生物降解性进行了讨论，并与传统溶剂进行了技术经济比较。该综述强调了挑战仍然存在，特别是粘度、系统级能量、成本和环境影响等因素。该综述验证了IL作为CO₂捕获系统具有模块化和高选择性的强大潜力。
{"title":"From solubility mechanisms to scalable solutions: The evolving landscape of ionic liquids for CO2 capture","authors":"Nabila Shamim , Paul Chisom Emelike , Blessing Chinemerem Dike , Faruque Hasan","doi":"10.1016/j.jil.2025.100185","DOIUrl":"10.1016/j.jil.2025.100185","url":null,"abstract":"<div><div>The increasing concentration of atmospheric CO₂ calls for the development of efficient and sustainable capture technologies. Ionic liquids (ILs) have become attractive solvent options for next-generation CO₂ capture because of their thermal stability, low vapor pressure, and structurally tunable properties. This review presents a comprehensive analysis of CO₂ solubility in ILs, and the underlying mechanisms of physical absorption driven by van der Waals and quadrupole interactions, as well as the chemical absorption via task-specific ILs (TSILs). The influence of IL composition, viscosity, free volume, and cation–anion combinations on CO₂ uptake is critically investigated. Also, experimental techniques (e.g. gravimetric microbalance, FTIR, TGA) are reviewed as essential for IL screening and performance prediction. Furthermore, key advancements in hybrid systems, such as IL-polymer composites, IL@MOFs, and supported IL membranes (SILMs), are also investigated. The environmental impacts, such as toxicity and biodegradability, are addressed, along with a techno-economic comparison with conventional solvents. The review highlights that challenges persist, especially factors such as viscosity, system-level energetics, cost, and environmental impact. The review validates that IL has a strong potential for modular and high selectivity as a CO₂ capture system.</div></div>","PeriodicalId":100794,"journal":{"name":"Journal of Ionic Liquids","volume":"6 1","pages":"Article 100185"},"PeriodicalIF":0.0,"publicationDate":"2025-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145925761","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-13DOI: 10.1016/j.jil.2025.100184
Minsol Kim , Sara Saldarriaga-Hernandez , Alberto Rodriguez , Danay Carrillo-Nieves , Blake A. Simmons , John M. Gladden , Hemant Choudhary
Sugar-based ionic liquids (ILs) derived from biomass-based cations (choline, betaine) and sugar-derived anions were developed as sustainable pretreatment solvents to advance the concept of self-reliant biorefinery. Cholinium gluconate ([Ch][GlcA]) enabled streamlined one-pot sorghum pretreatment without the need for pH adjustment or washing, while betainium gluconate ([Bet][GlcA]) achieved higher sugar yields, improving overall process efficiency and economics. Both ILs produced hydrolysates fully compatible with microbial fermentation, demonstrating their potential for efficient, simplified biomass conversion. This work positions sugar-based ILs as powerful platforms that unite sustainable chemistry with integrated bioprocessing, marking a pivotal step toward realizing the self-reliant biorefinery.
{"title":"A “Sweet” Biorefinery: Sugar-derived ionic liquids for the pretreatment of lignocellulosic biomass","authors":"Minsol Kim , Sara Saldarriaga-Hernandez , Alberto Rodriguez , Danay Carrillo-Nieves , Blake A. Simmons , John M. Gladden , Hemant Choudhary","doi":"10.1016/j.jil.2025.100184","DOIUrl":"10.1016/j.jil.2025.100184","url":null,"abstract":"<div><div>Sugar-based ionic liquids (ILs) derived from biomass-based cations (choline, betaine) and sugar-derived anions were developed as sustainable pretreatment solvents to advance the concept of self-reliant biorefinery. Cholinium gluconate ([Ch][GlcA]) enabled streamlined one-pot sorghum pretreatment without the need for pH adjustment or washing, while betainium gluconate ([Bet][GlcA]) achieved higher sugar yields, improving overall process efficiency and economics. Both ILs produced hydrolysates fully compatible with microbial fermentation, demonstrating their potential for efficient, simplified biomass conversion. This work positions sugar-based ILs as powerful platforms that unite sustainable chemistry with integrated bioprocessing, marking a pivotal step toward realizing the self-reliant biorefinery.</div></div>","PeriodicalId":100794,"journal":{"name":"Journal of Ionic Liquids","volume":"6 1","pages":"Article 100184"},"PeriodicalIF":0.0,"publicationDate":"2025-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145925683","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-25DOI: 10.1016/j.jil.2025.100182
Christopher M. Burba, Spence Pilcher, Jacob Allred, Grant Jeffcoat, Amanda Arie, Travis Young
Solvate ionic liquids (SILs) are a rapidly growing family of materials with potential applications in energy storage, metal deposition and extraction, reaction media for synthetic chemistry, and as pharmaceutical delivery agents. As with traditional ionic liquids, the broad synthetic versatility available in designing SILs provide an excellent framework for meeting the diverse needs of these technological niches. This work explores how structural variations to the molecular solvent impact SIL structure and properties. The solvent molecules investigated have a core structural motif similar to triethylene glycol and tetraethylene glycol with variations in ligating atom identity (O, N, and S atoms). All of the SILs are created from equimolar mixtures of a molecular solvent and lithium bis(trifluoromethanesulfonyl)imide, LiNTf2. Ionic interactions are monitored with IR and Raman spectroscopy and supplemented by DFT analyses of the various complex cations. In general, ligating atom identity and location within a molecular solvent has a major impact on complex cation stability. This, in turn, affects the ability of the anions to form ionically-associated species with the Li+ ions. For example, replacing select oxygen atoms of triethylene glycol with sulfur atoms destabilizes the complex cation and increases ionic association. In contrast, replacing the oxygen atoms with primary or secondary amines tends to produce the opposite effects. Lengthening the solvent molecule from four to five ligating atoms makes the solvent molecule more competitive in binding the Li+ cation. SILs based on tetraethylene glycol and tetraethylenepentamine produce more stable complex cations and have higher abundances of unassociated, “free” NTf2– ions compared to shorter tetradentate analogs.
{"title":"The influence of ligating atom identity on complex cation stability and anionic speciation in hydrogen-bonding solvate ionic liquids","authors":"Christopher M. Burba, Spence Pilcher, Jacob Allred, Grant Jeffcoat, Amanda Arie, Travis Young","doi":"10.1016/j.jil.2025.100182","DOIUrl":"10.1016/j.jil.2025.100182","url":null,"abstract":"<div><div>Solvate ionic liquids (SILs) are a rapidly growing family of materials with potential applications in energy storage, metal deposition and extraction, reaction media for synthetic chemistry, and as pharmaceutical delivery agents. As with traditional ionic liquids, the broad synthetic versatility available in designing SILs provide an excellent framework for meeting the diverse needs of these technological niches. This work explores how structural variations to the molecular solvent impact SIL structure and properties. The solvent molecules investigated have a core structural motif similar to triethylene glycol and tetraethylene glycol with variations in ligating atom identity (O, N, and S atoms). All of the SILs are created from equimolar mixtures of a molecular solvent and lithium bis(trifluoromethanesulfonyl)imide, LiNTf<sub>2</sub>. Ionic interactions are monitored with IR and Raman spectroscopy and supplemented by DFT analyses of the various complex cations. In general, ligating atom identity and location within a molecular solvent has a major impact on complex cation stability. This, in turn, affects the ability of the anions to form ionically-associated species with the Li<sup>+</sup> ions. For example, replacing select oxygen atoms of triethylene glycol with sulfur atoms destabilizes the complex cation and increases ionic association. In contrast, replacing the oxygen atoms with primary or secondary amines tends to produce the opposite effects. Lengthening the solvent molecule from four to five ligating atoms makes the solvent molecule more competitive in binding the Li<sup>+</sup> cation. SILs based on tetraethylene glycol and tetraethylenepentamine produce more stable complex cations and have higher abundances of unassociated, “free” NTf<sub>2</sub><sup>–</sup> ions compared to shorter tetradentate analogs.</div></div>","PeriodicalId":100794,"journal":{"name":"Journal of Ionic Liquids","volume":"6 1","pages":"Article 100182"},"PeriodicalIF":0.0,"publicationDate":"2025-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145925684","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-25DOI: 10.1016/j.jil.2025.100183
Sophia L. Sagala , Julia L. Shamshina , Robin D. Rogers
In search of low melting, ionic liquid-like forms of the active pharmaceutical ingredient (API), acyclovir, we isolated tributylmethylammonium acyclovir ([N4,4,4,1][Acy]) and structurally characterized it by single crystal X-ray diffraction. The crystal structure reveals discrete tributylmethylammonium cations and acyclovir anions arranged into well-defined polar and nonpolar domains. The acyclovir anions form an extended supramolecular network stabilized by multiple N–H···O and O–H···O hydrogen bonds, while the cations engage in weaker C–H···O interactions that reinforce lattice cohesion. The longer butyl substituents of the cation segregate into hydrophobic regions, leading to a layered packing arrangement with clear separation between hydrogen-bonded acyclovir frameworks and alkyl-rich domains. This amphiphilic organization highlights the dual role of directional hydrogen bonding and dispersive alkyl interactions in defining the three-dimensional packing of this pharmaceutically relevant ionic liquid-like salt.
{"title":"Crystal structure and supramolecular assembly of the ionic liquid-like salt tributylmethylammonium acyclovir ([N4,4,4,1][Acy])","authors":"Sophia L. Sagala , Julia L. Shamshina , Robin D. Rogers","doi":"10.1016/j.jil.2025.100183","DOIUrl":"10.1016/j.jil.2025.100183","url":null,"abstract":"<div><div>In search of low melting, ionic liquid-like forms of the active pharmaceutical ingredient (API), acyclovir, we isolated tributylmethylammonium acyclovir ([N<sub>4,4,4,1</sub>][Acy]) and structurally characterized it by single crystal X-ray diffraction. The crystal structure reveals discrete tributylmethylammonium cations and acyclovir anions arranged into well-defined polar and nonpolar domains. The acyclovir anions form an extended supramolecular network stabilized by multiple N–H···O and O–H···O hydrogen bonds, while the cations engage in weaker C–H···O interactions that reinforce lattice cohesion. The longer butyl substituents of the cation segregate into hydrophobic regions, leading to a layered packing arrangement with clear separation between hydrogen-bonded acyclovir frameworks and alkyl-rich domains. This amphiphilic organization highlights the dual role of directional hydrogen bonding and dispersive alkyl interactions in defining the three-dimensional packing of this pharmaceutically relevant ionic liquid-like salt.</div></div>","PeriodicalId":100794,"journal":{"name":"Journal of Ionic Liquids","volume":"6 1","pages":"Article 100183"},"PeriodicalIF":0.0,"publicationDate":"2025-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145685280","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-20DOI: 10.1016/j.jil.2025.100181
Ruchika, Reshu Sanan
Rifampicin is a very important drug used in the treatment of tuberculosis, but its low solubility in aqueous medium leads to its lesser bioavailability. The present work is focused on enhancing the solubility of rifampicin in aqueous medium employing mixed micellar assembly of the surface active ionic liquids (SAILs), i.e., 1-dodecyl-3-methylimidazolium bromide (C12mimBr), with conventional cationic surfactants, viz., dodecylbenzyldimethylammonium chloride (C12BzCl) and dodecyltrimethylammonium bromide (DTAB), and non-ionic surfactants, viz., Igepal CO 720 (ICO 720) and Tween 20. The physicochemical behaviour of mixed micelles has been investigated using conductivity, UV–visible spectroscopy, fluorescence spectroscopy, and dynamic light scattering (DLS) measurements. Interactions between the components of mixed micelles are illustrated by the evaluation of different micellar parameters, i.e., β (degree of counterion binding), (Gibb’s free energy of micellization), hydrodynamic diameter (Dh), βm (interaction parameter), cmc* (ideal cmc), Xideal (mole fraction in mixed micelle in an ideal state), and activity coefficients (f1 and f2) using regular solution theory. The mixtures of C12mimBr + C12BzCl, C12mimBr + ICO 720, and C12mimBr + DTAB have been found to behave non-ideally with synergistic interactions in the first two cases and antagonistic interactions in the case of C12mimBr + DTAB. However, the mixture of C12mimBr + Tween 20 exhibits ideal behaviour. Employing UV-visible spectroscopy, these mixtures have been further investigated for enhancing the rifampicin solubility. The molar solubilization capacity (χ) is observed to be more for mixed micellar media of C12mimBr + Tween 20 and C12mimBr + C12BzCl than their pure components and decreased in the case of C12mimBr + DTAB. Further, in vitro drug release studies were performed using the dialysis method, which illustrates the sustained release of rifampicin by the proposed binary mixtures.
{"title":"Enhanced solubilization and In-Vitro release of rifampicin in mixed aggregates of surface active ionic liquid and conventional surfactants","authors":"Ruchika, Reshu Sanan","doi":"10.1016/j.jil.2025.100181","DOIUrl":"10.1016/j.jil.2025.100181","url":null,"abstract":"<div><div>Rifampicin is a very important drug used in the treatment of tuberculosis, but its low solubility in aqueous medium leads to its lesser bioavailability. The present work is focused on enhancing the solubility of rifampicin in aqueous medium employing mixed micellar assembly of the surface active ionic liquids (SAILs), <em>i.e.</em>, 1-dodecyl-3-methylimidazolium bromide (C<sub>12</sub>mimBr), with conventional cationic surfactants, <em>viz.</em>, dodecylbenzyldimethylammonium chloride (C<sub>12</sub>BzCl) and dodecyltrimethylammonium bromide (DTAB), and non-ionic surfactants, <em>viz.</em>, Igepal CO 720 (ICO 720) and Tween 20. The physicochemical behaviour of mixed micelles has been investigated using conductivity, UV–visible spectroscopy, fluorescence spectroscopy, and dynamic light scattering (DLS) measurements. Interactions between the components of mixed micelles are illustrated by the evaluation of different micellar parameters, <em>i.e</em>., <em>β</em> (degree of counterion binding), <span><math><mrow><mstyle><mi>Δ</mi></mstyle><msubsup><mi>G</mi><mrow><mi>m</mi><mi>i</mi><mi>c</mi></mrow><mo>∘</mo></msubsup></mrow></math></span> (Gibb’s free energy of micellization), hydrodynamic diameter (<em>D<sub>h</sub></em>), <em>β<sup>m</sup></em> (interaction parameter), <em>cmc*</em> (ideal <em>cmc</em>)<em>, X<sub>ideal</sub></em> (mole fraction in mixed micelle in an ideal state), and activity coefficients (<em>f</em><sub>1</sub> and <em>f</em><sub>2</sub>) using regular solution theory. The mixtures of C<sub>12</sub>mimBr + C<sub>12</sub>BzCl, C<sub>12</sub>mimBr + ICO 720, and C<sub>12</sub>mimBr + DTAB have been found to behave non-ideally with synergistic interactions in the first two cases and antagonistic interactions in the case of C<sub>12</sub>mimBr + DTAB. However, the mixture of C<sub>12</sub>mimBr + Tween 20 exhibits ideal behaviour. Employing UV-visible spectroscopy, these mixtures have been further investigated for enhancing the rifampicin solubility. The molar solubilization capacity (χ) is observed to be more for mixed micellar media of C<sub>12</sub>mimBr + Tween 20 and C<sub>12</sub>mimBr + C<sub>12</sub>BzCl than their pure components and decreased in the case of C<sub>12</sub>mimBr + DTAB. Further, <em>in vitro</em> drug release studies were performed using the dialysis method, which illustrates the sustained release of rifampicin by the proposed binary mixtures.</div></div>","PeriodicalId":100794,"journal":{"name":"Journal of Ionic Liquids","volume":"6 1","pages":"Article 100181"},"PeriodicalIF":0.0,"publicationDate":"2025-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145618355","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-12DOI: 10.1016/j.jil.2025.100180
Aliyu Adebayo Sulaimon , Ali Qasim , Bhajan Lal , Muhammad Saad Khan
The study investigates the hydrate liquid vapor equilibrium HLVE experimentally at concentrations of 1, 5, and 10 wt % for tetramethylammonium acetate, tetraethylammonium acetate, and their mixtures with the commercially used thermodynamic hydrate inhibitor, monoethylene glycol (MEG). The experimental pressure range for CO2 hydrates is from 2.0 to 3.50 MPa, while the pressure range for CH4 hydrates varies between the values of 3.40 to 8.30 MPa. A Gaussian Process Regression (GPR) based machine learning model has also been developed to predict the hydrate liquid vapor equilibrium (HLVE) of CO2 and CH4 hydrate formation for quaternary ammonium salts (QAS). This analysis suggests kernel optimization of the GPR. With an R2 value of 0.9 and an RMSE value of 0.031, the optimized model has strong predictability using the concentration of QAS, pressure, and temperature as inputs. The results of the model are correlated with the experimental outcome, and the predicted results are in fair accordance with the results of the experiment.
{"title":"Experimental analysis and machine learning modeling of CO2 and CH4 gas hydrate phase equilibria with quaternary ammonium salts","authors":"Aliyu Adebayo Sulaimon , Ali Qasim , Bhajan Lal , Muhammad Saad Khan","doi":"10.1016/j.jil.2025.100180","DOIUrl":"10.1016/j.jil.2025.100180","url":null,"abstract":"<div><div>The study investigates the hydrate liquid vapor equilibrium HLVE experimentally at concentrations of 1, 5, and 10 wt % for tetramethylammonium acetate, tetraethylammonium acetate, and their mixtures with the commercially used thermodynamic hydrate inhibitor, monoethylene glycol (MEG). The experimental pressure range for CO<sub>2</sub> hydrates is from 2.0 to 3.50 MPa, while the pressure range for CH<sub>4</sub> hydrates varies between the values of 3.40 to 8.30 MPa. A Gaussian Process Regression (GPR) based machine learning model has also been developed to predict the hydrate liquid vapor equilibrium (HLVE) of CO<sub>2</sub> and CH<sub>4</sub> hydrate formation for quaternary ammonium salts (QAS). This analysis suggests kernel optimization of the GPR. With an R<sup>2</sup> value of 0.9 and an RMSE value of 0.031, the optimized model has strong predictability using the concentration of QAS, pressure, and temperature as inputs. The results of the model are correlated with the experimental outcome, and the predicted results are in fair accordance with the results of the experiment.</div></div>","PeriodicalId":100794,"journal":{"name":"Journal of Ionic Liquids","volume":"5 2","pages":"Article 100180"},"PeriodicalIF":0.0,"publicationDate":"2025-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145570921","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-01DOI: 10.1016/j.jil.2025.100179
Dominic Burns , Hye-Kyung Timken , Huping Luo , Evan Hatakeyama , Bong-Kyu Chang , Małgorzata Swadźba-Kwaśny , John D. Holbrey
This work reports on the CO2 absorption properties of the superbase derived protic ionic liquid (PIL) made from 1,8-diazabicyclo(5.4.0)undec‑7-ene (DBU) and imidazole (Im). The results show distinct absorption mechanisms under dry and humid conditions. Under dry conditions, CO2 capture results in formation of a carbamate with the imidazolate anion and the base IL can be regenerated at relatively low temperatures, below 100 °C. In contrast, under humid conditions, CO2 is initially absorbed forming bicarbonate, [HCO3]-, which induces solidification and inhibits CO2 desorption below ca. 95 C, however successive absorption/desorption cycles can be achieved using a temperature swing between 95 and 160 °C where the bound CO2 cycles between bicarbonate and carbonate.
{"title":"CO2 Capture mechanism of [DBUH][Im] under humid conditions","authors":"Dominic Burns , Hye-Kyung Timken , Huping Luo , Evan Hatakeyama , Bong-Kyu Chang , Małgorzata Swadźba-Kwaśny , John D. Holbrey","doi":"10.1016/j.jil.2025.100179","DOIUrl":"10.1016/j.jil.2025.100179","url":null,"abstract":"<div><div>This work reports on the CO<sub>2</sub> absorption properties of the superbase derived protic ionic liquid (PIL) made from 1,8-diazabicyclo(5.4.0)undec‑7-ene (DBU) and imidazole (Im). The results show distinct absorption mechanisms under dry and humid conditions. Under dry conditions, CO<sub>2</sub> capture results in formation of a carbamate with the imidazolate anion and the base IL can be regenerated at relatively low temperatures, below 100 °C. In contrast, under humid conditions, CO<sub>2</sub> is initially absorbed forming bicarbonate, [HCO<sub>3</sub>]<sup>-</sup>, which induces solidification and inhibits CO<sub>2</sub> desorption below <em>ca</em>. 95 C, however successive absorption/desorption cycles can be achieved using a temperature swing between 95 and 160 °C where the bound CO<sub>2</sub> cycles between bicarbonate and carbonate.</div></div>","PeriodicalId":100794,"journal":{"name":"Journal of Ionic Liquids","volume":"5 2","pages":"Article 100179"},"PeriodicalIF":0.0,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145464937","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-10-15DOI: 10.1016/j.jil.2025.100177
Shamanth Y.U. , Palash Jyoti Boruah , Subrahmanya Bhat K. , Anoop Kishore Vatti , Srikanth Divi , Tamal Banerjee
Lithium-ion batteries (LIBs) dominate the modern energy infrastructure in scalable power storage and electric mobility. Lithium recovery is crucial for the emergence of a circular economy, and the supply of spent LIBs has increased due to their widespread usage. This work presents the comprehensive evaluation of lithium binding energies and reduced density graph analysis with ionic liquids (ILs) using density functional theory (DFT) calculations. In addition, lithium extraction mechanisms from the aqueous solution using ILs are probed using molecular dynamics (MD) simulations, revealing molecular-scale selectivity. We compared the four ionic liquids (tetra-butylammonium mono-2-ethylhexyl (2-ethylhexyl) phosphate ([N4444] [EHPMEH]), tetra-butylammonium bis(2-ethylhexyl) phosphate ([N4444][DEHP]), tetrabutylphosphonium bis(2-ethylhexyl)phosphate ([P4444] [DEHP]), and tetrabutylphosphonium dodecanoate ([P4444][C11COO]) to extract lithium. Furthermore, from these MD studies, we investigated the extraction mechanism, structural and dynamic properties, such as density analysis, trajectory density contours, and diffusion coefficients. The detailed analysis of structural properties has yielded critical insights into the interfacial interaction of lithium between the aqueous and the ionic liquid phase; the lithium-ion mobility along the different phases was analysed from computed diffusion coefficients. Our results explain the atomistic mechanism of selected ILs and the superior performance of ([N4444] [EHPMEH]) IL in comparison to the other ILs based on localized lithium in the IL phase and binding energies.
{"title":"Lithium extraction using ionic liquids: Insights from quantum chemical and molecular dynamics simulations","authors":"Shamanth Y.U. , Palash Jyoti Boruah , Subrahmanya Bhat K. , Anoop Kishore Vatti , Srikanth Divi , Tamal Banerjee","doi":"10.1016/j.jil.2025.100177","DOIUrl":"10.1016/j.jil.2025.100177","url":null,"abstract":"<div><div>Lithium-ion batteries (LIBs) dominate the modern energy infrastructure in scalable power storage and electric mobility. Lithium recovery is crucial for the emergence of a circular economy, and the supply of spent LIBs has increased due to their widespread usage. This work presents the comprehensive evaluation of lithium binding energies and reduced density graph analysis with ionic liquids (ILs) using density functional theory (DFT) calculations. In addition, lithium extraction mechanisms from the aqueous solution using ILs are probed using molecular dynamics (MD) simulations, revealing molecular-scale selectivity. We compared the four ionic liquids (tetra-butylammonium mono-2-ethylhexyl (2-ethylhexyl) phosphate ([N<sub>4444</sub>] [EHPMEH]), tetra-butylammonium bis(2-ethylhexyl) phosphate ([N<sub>4444</sub>][DEHP]), tetrabutylphosphonium bis(2-ethylhexyl)phosphate ([P<sub>4444</sub>] [DEHP]), and tetrabutylphosphonium dodecanoate ([P<sub>4444</sub>][C<sub>11</sub>COO]) to extract lithium. Furthermore, from these MD studies, we investigated the extraction mechanism, structural and dynamic properties, such as density analysis, trajectory density contours, and diffusion coefficients. The detailed analysis of structural properties has yielded critical insights into the interfacial interaction of lithium between the aqueous and the ionic liquid phase; the lithium-ion mobility along the different phases was analysed from computed diffusion coefficients. Our results explain the atomistic mechanism of selected ILs and the superior performance of ([N<sub>4444</sub>] [EHPMEH]) IL in comparison to the other ILs based on localized lithium in the IL phase and binding energies.</div></div>","PeriodicalId":100794,"journal":{"name":"Journal of Ionic Liquids","volume":"5 2","pages":"Article 100177"},"PeriodicalIF":0.0,"publicationDate":"2025-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145324681","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-10-11DOI: 10.1016/j.jil.2025.100178
Antje Ota , Marc P. Vocht , Ronald Beyer , André van Zomeren , Ilona van Zandvoort , Jaap W. van Hal , Frank Hermanutz
The demand for man-made cellulosic fibers is rapidly increasing; however, these fibers are mainly based on wood dissolving pulp. Faster growing crops, such as agricultural residues and annual fast-growing plants (i.e. hemp), are attractive alternative raw materials as well.e report on the use of wheat straw pulp (WS) for the spinning of continuous man-made cellulosic fibers based on an ionic liquid spinning technology. Filaments were produced from bleached and unbleached WS pulp that were obtained by an acetone based organosolv fractionation Commercial dissolving pulp based on hardwood (HW) was used as reference pulp Continuous filaments were spun using a novel dry-jet wet spinning (HighPerCell® process) technique, which is based on the use of 1-ethyl-3-methylimidazolium octanoate ( [C2C1im] [Oc]) as a solvent. Via this approach, continuous multifilament filaments were spun in textile and technical quality filament yarns. Elongation at break up to 9 % and tenacities of 35 cN/tex were obtained for the WS filaments. The novel approach also allows the preparation of low wet fibrillating cellulosic filaments appropriate for textile applications. It should be emphasized that only recycled IL was used in the production of the filaments and sustainable pulping technology.
{"title":"Spinning of wheat straw-based pulp into cellulosic multifilaments by 1-Ethyl-3-methylimidazolium octanoate as direct solvent","authors":"Antje Ota , Marc P. Vocht , Ronald Beyer , André van Zomeren , Ilona van Zandvoort , Jaap W. van Hal , Frank Hermanutz","doi":"10.1016/j.jil.2025.100178","DOIUrl":"10.1016/j.jil.2025.100178","url":null,"abstract":"<div><div>The demand for man-made cellulosic fibers is rapidly increasing; however, these fibers are mainly based on wood dissolving pulp. Faster growing crops, such as agricultural residues and annual fast-growing plants (i.e. hemp), are attractive alternative raw materials as well.e report on the use of wheat straw pulp (WS) for the spinning of continuous man-made cellulosic fibers based on an ionic liquid spinning technology. Filaments were produced from bleached and unbleached WS pulp that were obtained by an acetone based organosolv fractionation Commercial dissolving pulp based on hardwood (HW) was used as reference pulp Continuous filaments were spun using a novel dry-jet wet spinning (HighPerCell® process) technique, which is based on the use of 1-ethyl-3-methylimidazolium octanoate ( [C<sub>2</sub>C<sub>1</sub>im] [Oc]) as a solvent. Via this approach, continuous multifilament filaments were spun in textile and technical quality filament yarns. Elongation at break up to 9 % and tenacities of 35 cN/tex were obtained for the WS filaments. The novel approach also allows the preparation of low wet fibrillating cellulosic filaments appropriate for textile applications. It should be emphasized that only recycled IL was used in the production of the filaments and sustainable pulping technology.</div></div>","PeriodicalId":100794,"journal":{"name":"Journal of Ionic Liquids","volume":"5 2","pages":"Article 100178"},"PeriodicalIF":0.0,"publicationDate":"2025-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145324680","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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