The rational design of ionic liquids (ILs) is often hindered when promising candidates, such as carboxy-functionalized imidazolium chlorides, exhibit properties like extreme viscosity that preclude direct experimental measurement. In this study, we synthesized a series of these ILs and addressed this “experimental gap” with a combined computational strategy. For the few liquids accessible to measurement, we obtained density, viscosity, and conductivity data. For the majority, we turned to atomistic modeling and machine learning. Symmetry-adapted perturbation theory (SAPT2) energy decomposition uncovered the dominance of electrostatic interactions in governing viscosity, an insight obscured by total binding energies from DFT. In addition, a recently developed machine learning model, named IonIL-IM-D1, predicted the density of [C2COOHeim][Cl] with an error of less than 1% upon validation, though experimental verification for the solid candidates was not possible. This predictive framework was extended to propose and evaluate new IL candidates, offering a complementary strategy for exploring macroscopic behavior when direct experimental measurements are not feasible.

This work reports the development of a thermoreversible aqueous biphasic system (ABS) platform for sustainable extraction and enrichment of parthenolide (PAR), a sesquiterpene lactone with anticancer properties, from Tanacetum parthenium (feverfew). The ABSs were composed of choline-based ionic liquids (Ch-ILs) and Pluronic 17R4, enabling extraction in a monophasic regime at 25 degrees C and temperature-triggered phase separation at 35 degrees C. Binodal curves at the two temperatures were determined for multiple Ch-ILs, revealing that ABS formation efficiency correlates with IL salting-out ability and hydration capacity, with choline dihydrogen phosphate, [Ch][DHP], showing the strongest phase separation and choline lactate, [Ch][Lac], the highest PAR extraction yield. Quantum mechanical and molecular dynamics simulations identified the IL polarity through calculated dipole moments as a key factor for extraction efficiency and supported micelle formation in the Pluronic-rich phase. Optimization via improved mixing raised PAR extraction yields to 3.52 mg/g biomass using ABS composed of [Ch][Lac] and 3.42 mg/g using [Ch][Bit]. To evaluate the sustainability of the developed approach, Path2Green metrics were applied, resulting in a score of 0.363. Dynamic light scattering revealed micelle sizes of 100-200 nm with low polydispersity suitable for drug delivery. Cytotoxicity assays on cancer cell lines confirmed the potent antiproliferative activity of ABS-extracted PAR. The proposed platform integrates extraction, enrichment, and formulation in one step.

One important matter of environmental radioactivity monitoring is the accuracy and precision of the 90Sr/90Y measurement techniques. When Cherenkov counting is carried out in coloured waters, the reduction in detection efficiency can cause significant errors in the obtained results. Two colour quench correction methods were considered in this study: the conventional SCR (Sample Channels Ratio) technique and the Muonic peak method. The latter indicates the quench level via the position of the muonic peak in the cosmic background spectrum. So far, there have been no reports about the Muonic peak method's implementation in Cherenkov counting of 90Sr/90Y in waters. The performance, limitations, advantages, and drawbacks of two methods have been compared based on the analysis of coloured spiked test samples. The Muonic peak method provided similar accuracy as the SCR method in test samples. The adequacy and effectiveness of both techniques have been confirmed during 90Sr routine monitoring in the event of a nuclear emergency or radioactive leakage from nuclear facilities.

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.

Designing ionic liquids (ILs) where a single functional group orchestrates a suite of enhanced properties remains a key challenge in materials science. Here, we introduce 1-butyl-3-methylimidazolium mandelate, [Bmim][Man], a novel IL where the hydroxyl group on the mandelate anion simultaneously enhances hydrogen bonding, thermal stability, antimicrobial activity, and extraction selectivity. The structure-property relationships of [Bmim][Man] were investigated through measurements of density, viscosity, and conductivity and were compared with analogous ILs. The presence of the hydroxyl group on the mandelate anion resulted in the highest density and viscosity among the series, attributed to strong hydrogen bonding and efficient ion packing. Notably, [Bmim][Man] exhibited a high molar conductivity that decouples from its high viscosity, suggesting an unusual degree of ion dissociation facilitated by the hydroxyl group. Thermogravimetric analysis revealed superior thermal stability. Furthermore, the investigated ionic liquid demonstrated a low critical aggregation concentration (CAC = 0.01982 mol·dm−3) in water, indicating a strong propensity for self-aggregation. [Bmim][Man] showed synergistic, enhanced antibacterial activity against E. coli and P. aeruginosa. Finally, the functional utility of this designed liquid was demonstrated in separation science, where [Bmim][Man]-based aqueous biphasic systems showed selective extraction capabilities for transition metals, a process driven by the same hydrogen-bonding and coordination interactions that define its bulk properties. These findings establish [Bmim][Man] as a promising multifunctional material where the mandelate anion concurrently dictates liquid microstructure, thermal resilience, antimicrobial performance, and application in extraction.

One of the new synthetic cathinones that has a high tendency to replace ecstasy and other established synthetic drugs is N- ethylpentylone, (NEP), due to its high potency, stimulative, hedonic and hallucinatory effects. In order to examine the interactions of N -ethylpentylone, the apparent molar quantities, thermal expansion coefficient and the apparent molar volume at infinite dilution were calculated from the experimental measurements of the density of NEP aqueous solutions in different temperature and molality ranges, from T = (293.15 to 313.15) K and from m = (0.0590 to 0.0977) mol·kg −1 , respectively. The taste of N -ethylpentylone was estimated by calculated values of apparent specific molar volume at infinite dilution and it was concluded that its taste in aqueous solutions is bitter. Also, using the spectrofluorimetric technique, an intermolecular deactivation of in situ formed ethidium bromide (EB) complex with DNA (EB-DNA) was investigated in the presence of N -ethylpentylone. Obtained results indicated good affinity and efficiency of NEP to substitute EB from the EB-DNA complex via intercalation mode. Using molecular docking, it was concluded that the binding energy obtained for NEP indicates its higher affinity to interact with DNA, compared to methamphetamine and amphetamine, but lower compared to ecstasy. The affinity of NEP to bind to bovine serum albumin (BSA) was also investigated and discussed. It is shown that N -ethylpentylone could be efficiently transported and distributed through the blood and cells.

This research investigates the possibility to simultaneously measure 137Cs and 90Sr/90Y content in water by Liquid Scintillation Counter Quantulus 1220. The method relies on the Cherenkov counting and does not require sample pre-treatment. During nuclear emergencies, a potential radioactive release should be promptly detected, and this technique ensures measurement results 2 h after the sample's arrival to the laboratory. 137Cs and 90Sr/90Y concentrations were determined with and without 1-butyl-3-methylimidazolium salicylate ionic liquid's addition, which increased detection efficiency via wavelength-shifting mechanism. The results of analysis were obtained with relative deviations up to 70% from the true activities without IL's addition, but their accuracy was improved (with relative deviations up to 40%) after the addition of 1 g of ionic liquid to the counting vials.

Simultaneous screening of 137Cs and 90Sr/90Y levels in coloured water samples by Liquid Scintillation Counter Quantulus 1220 via Cherenkov counting has been investigated. Ionic liquid 1-butyl-3-methylimidazolium salicylate with wavelength-shifting properties has been added to the counting vials, which significantly improved detection efficiency. The results of 137Cs activities obtained via LSC method have been compared with conventional gamma-spectrometric measurements. The performance and limitations of the method have been demonstrated on coloured samples spiked with known 137Cs and 90Sr/90Y activities. In the case of a nuclear accident, this method can be used without sample pre-treatment so that results are obtained within 2 h. The method provides results with up to 80% relative deviation from true 137Cs and 90Sr/90Y activities in the case of highly quenched samples. Its application is limited to the prompt screening of a larger number of samples when it is necessary to efficiently detect radioactive contamination of water.

Herein we demonstrate the formation of new stimuli-responsive aqueous biphasic systems (ABS), able to respond simultaneously to temperature and pH, or just to one stimulus, therefore allowing the design of more sustainable separation processes. This dual behavior is achieved with ABS formed by mono- or dicationic protic ionic liquids as phase-forming components, being defined by the ionic liquid cation chemical structure or its basicity. While ABS comprising monocationic ionic liquids only respond to the effect of temperature, systems comprising dicationic ionic liquids are simultaneously affected by both temperature and pH variations. Dicationic ionic liquids are here identified as the key to unlock a double response to stimuli, which is due to the presence of two pKa values afforded by the cation. The reported findings contribute to increase the customizability of double stimuli-responsive ABS based on ionic liquids, whose development was up to date limited to ionic liquids bearing pH-responsive anions, opening the door towards the development of more sustainable separation processes.

The COVID-19 pandemic highlighted the need to create and study new substances with improved lipophilicity and antimicrobial properties, such as ionic liquids (ILs), with easily tunable physicochemical properties. Most ILs possess strong antibacterial effects, but ILs containing the imidazolium cation are even more effective than the positive control. Thus, in this study, three ionic liquids with 1-butyl-3-methylimidazolium cation and various carboxylate anions (phenylacetate, benzoate, and 4-methoxyphenylacetate) were synthesized and fully characterized. The interactions between the cations and anions were discussed based on the experimental density, viscosity, and electrical conductivity. From the measured electrical conductivity and viscosity, the Walden plot is constructed and ionicity of the studied ILs is discussed. The similarities and dissimilarities among the studied ILs and their physicochemical properties are analyzed by applying the hierarchical cluster analysis and in silico calculated properties. The antimicrobial activity of the studied ionic liquids is tested on two bacterial (E. coli and P. aeruginosa) and three fungi (P. verrucosum, A. flavus, and A. parasiticus) strains, finding that they showed improved antimicrobial activity compared to the individual components.

Recent nuclear emergencies have indicated a need for fast and reliable screening techniques for the detection of one of the most hazardous fission products 137Cs. In this work fast and efficient LSC method was used to detect and measure the activity of 137Cs in colored water samples doped with ionic liquid 1-butyl-3-methylimidazolium salicylate, [Bmim][Sal] which increases detection efficiency via wavelength-shift of Cherenkov photons. The color quench correction curve was obtained and corrected by the Cherenkov counting technique that relies on the shift of the muonic peak channel. The method described in this work is fast and simple, its accuracy is not dependent on sample activity or energies of the emitted beta spectrum. Measured 137Cs activities do not exceed a relative deviation of 30%, which is acceptable for screening purposes in case of nuclear accidents.

In this study, a detailed physicochemical characterization of taurine in water is performed based on density and viscosity measurements in the temperature range from T=(293.15 – 313.15) K. Solubility of taurine increases with the temperature increasing. Data obtained from the volumetric and viscosimetric measurements indicate that taurine does not self-aggregate in water. Molecular dynamic simulations provided insight into how taurine molecules behave in water.

In this work, aqueous biphasic systems (ABSs) formed by copolymers, ionic liquids (ILs) and natural deep eutectic solvents (NADES) have been demonstrated to be effective separation platforms for the extraction of hydrophobic pharmaceutical ingredients such as parthenolide (PAR). This work addresses the determination of the liquid-liquid equilibrium of ABS composed of choline lactate IL or choline chloride - lactic acid NADES and two different block copolymers Pluronic (PL17R4 and PL10R5), and their influence on the ABS formation and extraction efficiency of PAR. The ability of Pluronics to form ABS is compared to widely used polypropylene glycol polymer (PPG400). Comparing the effect of the ionic liquid and NADES on the ABS formation, it is shown that both salting-our reagents successfully form ABS and do not affect the extraction efficiency of PAR. The main influence on the high parthenolide extraction efficiency (>96%) is governed by the hydrophobic interactions between Pluronic and investigated compound, regardless on the applied salting-out reagent. Due to a high extraction efficiency achieved in PL-rich phase and promissing medical features of PAR, obtained results showed that this phase could be used as biocompatible drug delivery system. Avoiding commercially available organic solvents, elevated temperatures and pressure, the proposed method is greener alternative for PAR extraction.

The aim of this work was to get a detailed insight into the ion’s interactions along with the structure-making/structure-breaking tendency that has been retrieved through the perusal of calculated parameters from volumetric measurements for aqueous solutions of three newly synthesized ionic liquids: 1-butyl-3-methylimidazolium chlorite, 1-butyl-3-methylimidazolium chlorate and 1-butyl-3-methylimidazolium perchlorate. Further, the antimicrobial activity of synthesized and commercial (1-butyl-3-methylimidazolium chloride) ionic liquids on certain strains of bacteria and fungi was obtained. Antimicrobial tests were performed using the in vitro microdilution method against isolated strains of Escherichia coli, Staphylococcus aureus, Bacillus cereus bacteria, and the fungus Candida guilliermondii. This method is a rapid, quantitative method for the determination of minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC) using small amounts of samples (µl) and test compound. Based on the obtained results, the influence of the homologous series of chloride oxyanions on hydration and antimicrobial properties of imidazole-based ionic liquids will be discussed.

This study presents the results of volumetric and viscometric measurements of caffeine solutions in an equimolar mixture of ethylene glycol – water, known as antifreeze. Measurements were made in the temperature range T = (283.15 – 313.15) K and up to a caffeine molality of 0.12 mol∙kg-1. Experimental results are supported by molecular dynamics (MD) computer simulations. The obtained results indicate that water molecules have a dominant role in the solvation of caffeine. At the same time, ethylene glycol acts as a dehydrating agent and promotes the self-aggregation of caffeine and the investigated mixture.

Due to their appealing physiochemical properties, particularly in the pharmaceutical industry, deep eutectic solvents (DESs) and ionic liquids (ILs) are utilized in various research fields and industries. The presented research analyzes the thermodynamic properties of a deep eutectic solvent created from natural molecules, menthol and lauric acid in a 2:1 molar ratio, and an ionic liquid based on two active pharmaceutical ingredients, benzocainium ibuprofenate. Initially, the low solubility of benzocainium ibuprofenate in water was observed, and a hydrophobic natural deep eutectic mixture of menthol:lauric acid in a 2:1 ratio was prepared to improve benzocainium ibuprofenate solubility. In order to determine the solvent properties of DESs and ILs mixtures at different temperatures and their molecular interactions to enhance the solvent performance, the apparent molar volume, limiting apparent molar expansibility, and viscosity B coefficient were estimated in temperature range from 293.15 K to 313.15 K and varying concentration of benzocainium ibuprofenate.

5-Hydroxymethylfurfural (HMF), a Maillard reaction product, can be formed when honey is subjected to heat treatment or a long storage time, becoming volatile and toxic depending on its concentration. The fact that, until today, there is no literature data on the extraction of 5-hydroxymethylfurfural (HMF) from honey using ionic liquids directed the investigation of the influence of biodegradable cholinium ionic liquids on the formation of aqueous biphasic systems and the application of these systems for the extraction of HMF from honey. The influence of anions of synthesised ionic liquids on the construction of biphasic systems in which an inorganic salt was used as a salting agent was investigated. Then, the extraction of HMF in these systems was examined, and the mechanisms of HMF extraction using ionic liquids were explained using computer simulations. Examining the effect of cholinium ionic liquids (choline chloride ([Ch][Cl]), cholinium nicotinate ([Ch][Nic]), cholinium propionate ([Ch][Prop]), and cholinium butyrate ([Ch][But])) on the formation of aqueous biphasic systems by comparing the phase diagrams, it was concluded that the ability of ionic liquids to form an aqueous biphasic system with tripotassium phosphate (K3PO4) decreases in the following order: [Ch][But] ≈ [Ch][Prop] > [Ch][Nic] > [Ch][Cl]. By applying all tested aqueous biphasic systems for the extraction of HMF from honey, an extraction efficiency of more than 89% was achieved. Complete extraction was achieved using the extraction system with [Ch][But], while the weakest ability to extract HMF was exhibited by the system with [Ch][Cl]. The mechanisms of HMF extraction using ionic liquids are explained on the basis of the optimised structures of the ionic liquid systems with HMF, together with the visualisation of non-covalent interactions, and on the basis of the calculated binding energies ΔGbin, which can be used as a good predictor of the extraction potential of newly synthesised ionic liquids.