Search Results (242)

Machine learning models and web-based tools have been developed for predicting key properties of imidazolium-based ionic liquids. Two high-quality datasets containing experimental density and viscosity values at 298 K were curated from the ILThermo database: one containing 434 systems for density and another with 293 systems for viscosity. Molecular structures were optimized using the GOAT procedure at the GFN-FF level to ensure chemically realistic geometries, and a diverse set of molecular descriptors, including electronic, topological, geometric, and thermodynamic properties, was calculated. Three support vector regression models were built: two for density (IonIL-IM-D1 and IonIL-IM-D2) and one for viscosity (IonIL-IM-V). IonIL-IM-D1 uses three simple descriptors, IonIL-IM-D2 improves accuracy with seven, and IonIL-IM-V employs nine descriptors, including DFT-based features. These models, designed to predict the mentioned properties at room temperature (298 K), are implemented as interactive applications on the atomistica.online platform, enabling property prediction without coding or retraining. The platform also includes a structure generator and searchable databases of optimized structures and descriptors. All tools and datasets are freely available for academic use via the official web site of the atomistica.online platform, supporting open science and data-driven research in molecular design. Full article

Over the last few decades, polymer composites have been rapidly making inroads in critical applications of electrical storage devices such as batteries and supercapacitors. Structural supercapacitor composites (SSCs) have emerged as multifunctional materials capable of storing energy while bearing mechanical loads, offering lightweight and compact solutions for energy systems. This study investigates the functionalization of Bisphenol A-based thermosetting polymers with ionic liquids, aiming to synthesize dual-functional structural electrolytes for SSC fabrication. A multifunctional sandwich structure was subsequently fabricated, in which the fabricated SSC served as the core layer, bonded between two structurally robust outer skins. The core layer was fabricated using carbon fibre layers coated with 10% graphene nanoplatelets (GNPs), while the skin layers contained 0.25% GNPs dispersed in the resin matrix. The developed device demonstrated stable operation up to 85 °C, achieving a specific capacitance of 57.28 mFcm⁻² and an energy density of 179 mWhm⁻² at room temperature. The performance doubled at 85 °C, maintaining excellent capacitance retentions across all experimented temperatures. The flexural strength of the developed sandwich SSC at elevated temperature (at 85 °C) was 71 MPa, which exceeds the minimum requirement for roofing sheets as specified in Australian building standard AS 4040.1 (Methods of testing sheet roof and wall cladding, Method 1: Resistance to concentrated loads). Finite element analysis (FEA) was performed using Abaqus CAE to evaluate structural integrity under mechanical loading and predict damage initiation zones under service conditions. The simulation was based on Hashin’s failure criteria and demonstrated reasonable accuracy. This research highlights the potential of multifunctional polymer composite systems in renewable energy infrastructure, offering a robust and energy-efficient material solution aligned with circular economy and sustainability goals. Full article

High-performance batteries for military and extreme environment applications require alternatives to conventional liquid lithium-ion batteries (LIBs), which suffer from poor low-temperature performance and safety risks. All-solid-state lithium batteries (ASSLBs) offer enhanced safety and superior low-temperature capability. In this work, we designed and fabricated composite solid-state electrolytes using polyvinylidene fluoride (PVDF) and polyacrylic acid (PAA) as polymer matrices, N,N-dimethylformamide (DMF) as the solvent, and lithium bis(trifluoromethane sulfonimide) (LiTFSI) as the lithium salt. Composite solutions with varying PAA mass ratios were prepared. Advanced three-dimensional (3D) printing technology enabled the rapid and precise fabrication of electrolyte membranes. An ionic conductivity of about 2.71 × 10⁻⁴ S cm⁻¹ at 25 °C, high mechanical strength, and good thermal properties can be achieved through component and 3D printing process optimization. Assembled LiCoO₂||PVDF@PAA||Li ASSLBs delivered an initial discharge capacity of 165.3 mAh/g at 0.1 mA cm⁻² (room temperature), maintaining 98% capacity retention after 300 cycles. At 0 °C, these cells provided 157.4 mAh/g initial capacity with 85% retention over 100 cycles at 0.1 mA cm⁻². This work identifies the optimal PAA ratio for enhanced electrochemical performance and demonstrates the viability of 3D printing for advanced ASSLB manufacturing. Full article

Room-temperature ionic liquids (RTILs) have attracted attention in engineering electrolytes for electrochemical energy conversion and storage devices. Within the present study, five different RTILs were prepared and subsequently investigated as additives to alkaline aqueous solutions for the oxygen evolution reaction (OER). Studied RTILs were based on dicyanamide ion as a green anion, suitable for electrochemical applications, and included 1-butyl-3-ethylimidazolium dicyanamide, 1,3-dibutylimidazolium dicyanamide, 1-butyl-3-hexylimidazolium dicyanamide, 1-butyl-3-octylimidazolium dicyanamide, and 1,3-diethylimidazolium dicyanamide. The OER studies were performed in 8 M KOH with RTILs (1 vol.%) using linear scan voltammetry, and the current densities were compared to those recorded in 8 M KOH with no RTILs added. Reaction parameters, such as the Tafel slope, were determined, enabling further evaluation and comparison of RTIL-containing electrolyte systems. Moreover, the influence of temperature on the OER efficiency of the system with mixed RTIL-KOH electrolytes was studied. Voltammetric studies were complemented by electrochemical impedance spectroscopy, which revealed a decrease in solution resistance with increasing temperature, as well as by chronoamperometry analysis. Full article

The increasing demand for lithium-ion batteries (LIBs) and their limited lifespan emphasize the urgent need for sustainable recycling strategies. This study investigates the application of tetrabutylphosphonium-based ionic liquids (ILs) as alternative leaching agents for recovering critical metals, Li(I), Co(II), Ni(II), and Mn(II), from spent NMC cathode materials. Initial screening experiments evaluated the leaching efficiencies of nine tetrabutylphosphonium-based ILs for Co(II), Ni(II), Mn(II), and Li(I), revealing distinct metal dissolution behaviors. Three ILs containing HSO₄⁻, EDTA²⁻, and DTPA³⁻ anions exhibited the highest leaching performance and were selected for further optimization. Key leaching parameters, including IL and acid concentrations, temperature, time, and solid-to-liquid ratio, were systematically adjusted, achieving leaching efficiencies exceeding 90%. Among the tested systems, [TBP][HSO₄] enabled near-complete metal dissolution (~100%) even at room temperature. Furthermore, an aqueous biphasic system (ABS) was investigated utilizing [TBP][HSO₄] in combination with ammonium sulfate, enabling the complete extraction of all metals into the salt-rich phase while leaving the IL phase metal-free and potentially suitable for reuse, indicating the feasibility of integrating leaching and extraction into a continuous, interconnected process. This approach represents a promising step forward in LIB recycling, highlighting the potential for sustainable and efficient integration of leaching and extraction within established hydrometallurgical frameworks. Full article

Naproxen sodium is an emerging pollutant that may pose potential hazards to human health and the ecological environment. However, developing highly effective adsorbents for the extraction of naproxen sodium from aqueous environments is still a challenge. Herein, we have prepared a novel amino-functional ionic liquid polymer adsorbent (NH₂-IL-PS) for the extraction of naproxen sodium (NPS) from aqueous environments. It was found that the NH₂-IL-PS exhibits a high adsorption capacity of 456.6 mg/g for NPS and maintains high extraction efficiency over a wide pH range of 4 to 9 at room temperature. Notably, even when the concentration of NPS was lower than 5 ppb, the extraction efficiency still exceeded 90.0%, with the enrichment factor reaching up to 600.0. More importantly, the NH₂-IL-PS adsorbent material can withstand at least 16 consecutive adsorption cycles while maintaining an extraction efficiency of over 90.0%. Finally, the NH₂-IL-PS was successfully applied to extract and determine NPS in seven types of real water samples, with relative recoveries ranging from 90.9 to 96.2%. The study of the adsorption mechanism reveals that electrostatic interactions, ion exchange, π-π stacking, and hydrogen bonding are crucial in the extraction of NPS. This study provides a sustainable strategy for the efficient extraction of NPS. Full article

The continuous advancement of technology has led to escalating demands for superior tribological performance in industrial applications, necessitating the enhancement of ceramic materials’ frictional properties through innovative approaches. Solid-lubricant embedding is a widely employed lubrication strategy in metals. However, the challenge of machining holes on ceramic surfaces remains a significant barrier to applying this lubrication technique to ceramics. Gel casting, as a near-net-shaping process, offers several advantages, including uniform green body density, low organic content, and the capability to fabricate components with complex geometries, making it a promising solution for addressing these challenges. In this study, alumina ceramics with small surface holes designed for embedding oil-containing microcapsules were fabricated via gel casting using an N-hydroxy methylacrylamide gel system, which demonstrates lower toxicity compared to conventional acrylamide systems. The fabricated alumina ceramic materials exhibited a high density of 98.2%, a hardness of 16 GPa, and a bending strength of 276 MPa. The oil-containing microcapsules were self-synthesized using hexafluorophosphate ionic liquid as the core material and polyurea-formaldehyde as the wall material. The research results show that under conditions of using an alumina ball, sliding speed of 10 cm/min, load of 5 N, and at room temperature, the material with a microcapsule content of 15 wt% and embedded hole diameter of 1.2 mm reduced the friction coefficient from 0.696 in an unlubricated condition to 0.317. Moreover, the embedding of microcapsules further improved the wear resistance of the alumina. Full article

Ionic liquids (ILs) have been explored as a way of improving the performance of ZnO-based optoelectronic devices; however, there are few fundamental studies of the IL/ZnO interface. Here, the adsorption of the IL 1-octyl-3-methylimidazolium tetrafluoroborate [C₈C₁Im][BF₄] on ZnO (0001) and ZnO ($10\overline{1}0$) has been studied using synchrotron-based soft X-ray photoelectron spectroscopy. The results indicate that [C₈C₁Im][BF₄] is deposited intact on the ZnO (0001) surface; however, there is some dissociation of [BF₄]⁻ anions, resulting in boron atoms attaching to the oxygen atoms in the ZnO surface and forming B₂O₃. In contrast, the deposition of [C₈C₁Im][BF₄] on the ZnO ($10\overline{1}0$) surface at −150 °C results in the appearance of more chemical environments in the spectra. We propose that the high temperature of the IL evaporator causes some conversion of [C₈C₁Im][BF₄] to a carbene–borane adduct, resulting in the deposition of both the IL and adduct onto the ZnO surface. The adsorption and desorption of the analogous IL 1-butyl-3-methylimidazolium tetrafluoroborate [C₄C₁Im][BF₄] was investigated on ZnO (0001) using synchrotron-based soft X-ray photoelectron spectroscopy. The results indicate that [C₄C₁Im][BF₄] is deposited largely intact at −150 °C and forms islands when heated to room temperature. When heated to over 80 °C, it begins to react with the ZnO surface and decomposes. This is a much lower temperature than the long-term thermal stability of the pure IL, quoted in the literature as ~400 °C, and of IL on powdered ZnO, quoted in the literature as ~300 °C. This indicates that the ZnO surface may catalyse the thermal decomposition of [C₄C₁Im][BF₄] at lower temperatures. This is likely to have a negative impact on the potential use of ILs in ZnO-based photovoltaic applications, where operating temperatures can routinely reach 80 °C. Full article

Ionic liquids (ILs) have attracted increasing attention due to their unique physicochemical properties. Among them, 1-Methyl-1-propylpyrrolidinium bis(trifluoromethanesulfonyl)imide, emerges as an ideal candidate for fundamental studies in electrochemical applications. This work aims to deepen the understanding of its conductivity performance, and potential interaction with added metal salts, providing insight into its applicability in advanced energy storage systems. Firstly, binary mixtures with ethylene carbonate have been prepared to improve the transport properties and select the optimal concentration of both components. Subsequently, lithium salt was added to design the adequate electrolyte. The thermal and electrochemical characterisation of these mixtures was performed by differential scanning calorimetry (DSC) thermogravimetric analysis (TGA) and Broad Band Dielectric Spectroscopy (BBDS). The results reveal a wide liquid range for the ternary systems studied, extending below −80 °C and above 120 °C. Additionally, they exhibit notably high conductivity values at room temperature (ranging from 0.2 S·m⁻¹ for the most concentrated to 0.70 S·m⁻¹ for the lowest concentrated), which highlights their suitability for advanced electrochemical applications, including but not limited to batteries. This extended liquid phase mitigates, or potentially eliminates, some of the most common issues associated with current electrolytes, such as undesired crystallisation at low temperatures. In this paper, a new promising electrolyte, consisting of a ternary mixture obtained by adding lithium salt to the eutectic composition of [C₃C₁Pyrr][TFSI] and ethyl carbonate is proposed. Full article

Ionic liquids (ILs) are salts with poorly coordinated ions, allowing them to exist in a liquid phase below 100 °C or at room temperature. Therefore, they are best described as room temperature ionic liquids (RTILs). In ionic liquids, the presence of a delocalized charge in at least one ion, coupled with an organic component, inhibits the establishment of a stable solid crystal lattice. Due to their flexible properties and several distinctive characteristics, such as high ionic conductivity, high solvation power, thermal stability, low volatility, and recyclability, ILs have been extensively used in chemical industries. In addition to their various other applications, they also hold potential for drug formulation development. Ionic liquids can be used as solubility enhancers, permeability enhancers, stabilizers, targeted delivery inducers, stealth property providers, or bioavailability enhancers. Moreover, ILs hold significant potential in vaccine formulation. Many new vaccines are in the pipeline with different types of antigens; however, the existence of only a limited number of adjuvants hinder their potential use. Thus, developing new, highly effective, low-cost adjuvant preparations is a central interest among formulation scientists. With their unique properties and biological functions, ILs can be highly promising candidates for new types of vaccines. Full article

The electrochemical CO₂ reduction (eCO₂RR) to valuable chemicals offers a promising method to combat global warming by recycling carbon. Among the possible products, syngas—a CO and H₂ mixture—is especially valuable for industrial reactions. The use of Room Temperature Ionic Liquids (RTILs) electrolytes presents a promising pathway for eCO₂RR because of the lower overpotential required and the increased CO₂ solubility with respect to the aqueous ones. Ensuring a constant CO/H₂ production is essential, and it relies on both the catalyst and reactor design. This study explores eCO₂RR in RTIL mixtures of 1-butyl-3-methyl imidazolium trifluoromethanesulfonate (good for CO₂ conversion) and 1-butyl-3-methyl imidazolium acetate (good for CO₂ capture), with various amounts of water as a proton source. We evaluated syngas production stability across different electrochemical cells and ion exchange membranes after determining the appropriate electrolyte mixture for a suitable CO/H₂ ratio near 1:1. The two-chamber cell configuration outperformed single-cell designs by reducing oxidative RTILs degradation and by-products formation. Using a bipolar membrane (BPM) in forward mode led to catholyte acidification, causing an increase of HER relative to eCO₂RR over time, confirmed by Multiphysics modeling. Conversely, an anionic exchange membrane (AEM) maintained constant syngas production over extended periods. This work offers guidelines for syngas generation in RTIL-based systems from waste-CO₂ reduction, which can be useful for other green chemical synthesis processes. Full article

The need to reduce greenhouse gas emissions and guarantee a stable and reliable energy supply has resulted in an increase in the demand for sustainable energy storage solutions over the last decade. Rechargeable batteries with solid-state electrolytes (SSE) have become a focus area due to their potential for increased energy density, longer cycle life, and safety over conventional liquid electrolytic batteries. The superionic sodium conductor (NASICON) Na₃Zr₂Si2PO₁₂ has gained a lot of attention among ESS because of its exceptional electrochemical properties, which make it a promising candidate for solid-state sodium-ion batteries. NASICON’s open frame structure makes it possible to transport sodium ions efficiently even at room temperature, while its wide electrochemical window enables high-voltage operation and reduces side reactions, resulting in safer battery performance. Furthermore, NASICON is more compatible with sodium ion systems, can help with electrode interface issues, and is simple to process. The characteristics of NASICON make it a highly desirable and vital material for solid-state sodium-ion batteries. The aim of this study is to prepare and characterize ceramic membranes that contain Na_3.06Zr₂Si₂PO₁₂ and Na_3.18Zr₂Si₂PO₁₂, and measure their stability in seawater batteries that serve as solid electrolytes. The surface analysis revealed that the Na_3.06Zr₂Si₂PO₁₂ powder has a specific surface area of 7.17 m² g⁻¹, which is more than the Na_3.18Zr₂Si₂PO₁₂ powder’s 6.61 m² g⁻¹. During measurement, the NASICON samples showed ionic conductivities of 8.5 × 10⁻⁵ and 6.19 × 10⁻⁴ S cm⁻¹. Using platinum/carbon (Pt/C) as a catalyst and seawater as a source of cathodes with sodium ions (Na⁺), batteries were charged and discharged using different current values (50 and 100 µA) for testing. In an electrochemical cell, a battery with a NASICON membrane and Pt/C catalysts with 0.00033 g platinum content was used to assess reproducibility at a constant current of 2 h. After 100 h of operation, charging and discharging voltage efficiency was 71% (50/100 µA) and 83.5% (100 µA). The electric power level is observed to increase with the number of operating cycles. Full article

The electrochemical properties of the hydrophobic room-temperature ionic liquid 1-propyl-2,3-dimethylimidazolium bis(trifluoromethylsulfonyl)imide (PMMIm(TFSI)) were investigated, for the first time, using an electrochemical double-layer capacitor-mimicking cell containing two identical-sized micro–mesoporous molybdenum carbide-derived carbon electrodes (MMP-C(Mo₂C)), by applying cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS) techniques. Surprisingly, despite the substitution of the slightly acidic hydrogen atom with a methyl group at the carbon atom located between two nitrogen atoms in the imidazolium cation, the EIS and CV measurements demonstrated that PMMIm(TFSI) began to decompose electrochemically at the same cell potential (ΔE) as 1-ethyl-3-methylimidazolium tetrafluoroborate (EMIm(BF₄)), specifically at ΔE = 2.75 V. However, the CV and EIS data indicated that PMMIm(TFSI) decomposed with a significantly lower intensity than EMIm(BF₄). Therefore, we believe that the use of PMMIm(TFSI) as the electrolyte will enable the construction of safer supercapacitors that can tolerate short periods of over-polarization up to ΔE = 4.0 V. However, when the ΔE ≤ 3.2 V was applied, EMIm(BF₄) offered higher maximum power compared to PMMIm(TFSI). We found that the calculated maximum gravimetric power precisely describes the maximum ΔE applicable for a supercapacitor candidate. Full article

As a kind of bioactive component in the rhizome of natural plant Curcuma longa L. (turmeric), curcumin is almost insoluble in water at neutral and acidic pH, which limits its further utilization and development. At the same time, traditional extraction and separation processes typically require the use of a large number of organic solvents. Ionic liquids (ILs) are organic molten salts with melting points below 100 °C. When an ionic liquid exists in a liquid state at or near room temperature, it is referred to as a room-temperature ionic liquid (RTIL). They have a temperature range, good physical and chemical stability, and good structural designability. They have a strong solubilization enhancement effect for many organic compounds. This study first explored the molecular forms of curcumin in ionic liquid aqueous solutions and the intermolecular interactions between curcumin and ionic liquids using spectral analysis and computational chemistry methods; furthermore, using an ionic liquid aqueous solution as an extraction agent, curcumin-like substances (curcuminoids) were extracted from turmeric powders under ultrasound assisted conditions, revealing the relationship between the structure of the ionic liquid and the extraction efficiency. After that, a kinetic study was conducted for the extraction of curcuminoids from turmeric powders, using second-order kinetics fitting to obtain the rate constant and initial extraction rate during the extraction process. Finally, the comparison with a ComplexGAPI tool and antioxidant experiment was performed on the extraction by using ionic liquids and traditional solvent. The full results can provide reference for the design of IL extractants and their application for natural products. Full article

Dehydration is the principal conservation process for waterlogged archaeological wood (WAW), with the aim of preventing shrinkage and cracking. For well-preserved WAW, shrinkage mainly takes place when the moisture content is below the fiber saturation point. Here, we conduct a new trial using ionic liquid as a dimensional stabilizer to maintain a stable swollen state of WAW. Molecular dynamics simulation (MD), shrinkage measurement, Fourier transform infrared spectroscopy (FTIR), and dynamic vapor sorption (DVS) were adopted to investigate the interactions and effects of 1-Butyl-3-methylimidazolium chloride ([Bmim][Cl]) on WAW (Dipterocarpaceae Dipterocarpus sp. with a maximum moisture content of 80.3%) in comparison with the conventional material polyethylene glycol (PEG). The results show that [Bmim][Cl] and its water mixtures have a comparable or slightly greater ability to swell amorphous cellulose than does water at room temperature, while crystalline cellulose is left intact. The samples treated with [Bmim][Cl] show less shrinkage than the PEG 300- and PEG 2000-treated samples at all tested concentrations after air-drying. The best dimension control was achieved by 40 wt% [Bmim][Cl], with volumetric shrinkage reduced from 5.03% to 0.47%. DVS analysis reveals that [Bmim][Cl] reduces moisture contents at moderate and low relative humidity (<80%) when the concentration is at or below 20 wt%, which suggests that good dimensional stability was not achieved by simply preserving the moisture content but possibly through the interaction of the ionic liquid with the wood polymers. Full article