A computational study of the ternary mixtures of NaPF-EC and choline glycine ionic liquid.

This study investigates the structural and dynamic properties of ternary mixtures composed of NaPF, ethylene carbonate (EC), and the ionic liquid choline glycine (ChGly), with a focus on their potential as electrolytes for supercapacitors. The combination of NaPF-EC, known for its high ionic conductivity, with the biodegradable and environmentally friendly ChGly offers a promising approach to enhancing electrolyte performance. Through molecular simulations, we analyze how the inclusion of small concentrations of ChGly affects key properties such as density, cohesive energy, and ion mobility.

Magnetic Ionic Liquids: Current Achievements and Future Perspectives with a Focus on Computational Approaches.

Magnetic ionic liquids (MILs) stand out as a remarkable subclass of ionic liquids (ILs), combining the desirable features of traditional ILs with the unique ability to respond to external magnetic fields. The incorporation of paramagnetic species into their structures endows them with additional attractive features, including thermochromic behavior and luminescence. These exceptional properties position MILs as highly promising materials for diverse applications, such as gas capture, DNA extractions, and sensing technologies.

Predicting the Surface Tension of Deep Eutectic Solvents: A Step Forward in the Use of Greener Solvents.

Deep eutectic solvents (DES) are an important class of green solvents that have been developed as an alternative to toxic solvents. However, the large-scale industrial application of DESs requires fine-tuning their physicochemical properties. Among others, surface tension is one of such properties that have to be considered while designing novel DESs.

Computational Modelling and Sustainable Synthesis of a Highly Selective Electrochemical MIP-Based Sensor for Citalopram Detection.

A novel molecularly imprinted polymer (MIP) has been developed based on a simple and sustainable strategy for the selective determination of citalopram (CTL) using screen-printed carbon electrodes (SPCEs). The MIP layer was prepared by electrochemical in situ polymerization of the 3-amino-4 hydroxybenzoic acid (AHBA) functional monomer and CTL as a template molecule. To simulate the polymerization mixture and predict the most suitable ratio between the template and functional monomer, computational studies, namely molecular dynamics (MD) simulations, were carried out.

Ammonium-, phosphonium- and sulfonium-based 2-cyanopyrrolidine ionic liquids for carbon dioxide fixation.

The development of carbon dioxide (CO) scavengers is an acute problem nowadays because of the global warming problem. Many groups around the globe intensively develop new greenhouse gas scavengers. Room-temperature ionic liquids (RTILs) are seen as a proper starting point to synthesize more environmentally friendly and high-performance sorbents.

A simple electrochemical detection of atorvastatin based on disposable screen-printed carbon electrodes modified by molecularly imprinted polymer: Experiment and simulation.

Atorvastatin (ATV) is a statin member consumed in high quantities worldwide. In response to that, the occurrence of ATV in environmental waters has become a reality, highlighting the need of rapid and sensitive analytical devices for its monitoring. In this work, the first electrochemical molecularly imprinted polymer (MIP) sensor for the detection of ATV in water samples is presented.

Density of Deep Eutectic Solvents: The Path Forward Cheminformatics-Driven Reliable Predictions for Mixtures.

Deep eutectic solvents (DES) are often regarded as greener sustainable alternative solvents and are currently employed in many industrial applications on a large scale. Bearing in mind the industrial importance of DES-and because the vast majority of DES has yet to be synthesized-the development of cheminformatic models and tools efficiently profiling their density becomes essential. In this work, after rigorous validation, quantitative structure-property relationship (QSPR) models were proposed for use in estimating the density of a wide variety of DES.

Molecular dynamic study of alcohol-based deep eutectic solvents.

The applicability of deep eutectic solvents is determined by their physicochemical properties. In turn, the properties of eutectic mixtures are the result of the components' molar ratio and chemical composition. Owing to the relatively low viscosities displayed by alcohol-based deep eutectic solvents (DESs), their application in industry is more appealing.

Hysteresis in the MD Simulations of Differential Capacitance at the Ionic Liquid-Au Interface.

In this Letter, we report the first observation of the capacitance-potential hysteresis at the ionic liquid | electrode interface in atomistic molecular dynamics simulations. While modeling the differential capacitance dependence on the potential scan direction, we detected two long-living types of interfacial structure for the BMImPF ionic liquid at specific charge densities of the gold Au(111) surface. These structures differ in how counterions overscreen the surface charge.

Influence of the anion on the properties of ionic liquid mixtures: a molecular dynamics study.

Mixing of ionic liquids provides new opportunities for their tuning, enabling the applications of ionic liquid mixtures to expand. At the same time, the genesis of the fundamental properties of ionic liquid mixtures is still poorly understood. In this study we carried out a molecular dynamics simulation of binary mixtures of 1-buthyl-3-methylimidazolium hexafluorophosphate, 1-buthyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, and 1-buthyl-3-methylimidazolium tris(perfluoroethyl)trifluorophosphate ([C4mim][PF6] + [C4mim][NTf2], [C4mim][PF6] + [C4mim][FAP], [C4mim][FAP] + [C4mim][NTf2]) in a wide concentration range at 303.

On the thickness of the double layer in ionic liquids.

In this study, we examined the thickness of the electrical double layer (EDL) in ionic liquids using density functional theory (DFT) calculations and molecular dynamics (MD) simulations. We focused on BF4- anion adsorption from the 1-ethyl-3-methylimidazolium tetrafluoroborate (EMImBF4) ionic liquid on the Au(111) surface. At both DFT and MD levels, we evaluated the capacitance-potential dependence for the Helmholtz model of the interface.

New Force Field Model for Propylene Glycol: Insight to Local Structure and Dynamics.

In this work we developed a new force field model (FFM) for propylene glycol (PG) based on the OPLS all-atom potential. The OPLS potential was refined using quantum chemical calculations, taking into account the densities and self-diffusion coefficients. The validation of this new FFM was carried out based on a wide range of physicochemical properties, such as density, enthalpy of vaporization, self-diffusion coefficients, isothermal compressibility, surface tension, and shear viscosity.

Improved Force Field Model for the Deep Eutectic Solvent Ethaline: Reliable Physicochemical Properties.

In this work, we combined various parameters found in the literature for the choline cation, chloride anion, and ethylene glycol to set up force field models (FFMs) for a eutectic mixture, namely, ethaline (1:2 choline chloride/ethylene glycol (ChCl:2EG)). The validation of these models was carried out on the basis of physical and chemical properties, such as the density, expansion coefficient, enthalpy of vaporization, self-diffusion coefficients, isothermal compressibility, surface tension, and shear viscosity. After the initial evaluation of the FFMs, a refinement was found necessary and accomplished by taking into account polarization effects in a mean-field manner.

Interactions in the ionic liquid [EMIM][FAP]: a coupled experimental and computational analysis.

Gas-phase electronic and structural properties of the room temperature ionic liquid 1-ethyl-3-methylimidazolium tris(perfluoroethyl)trifluorophosphate ([EMIM][FAP]) were studied using density functional theory, and confirmed with results from infrared spectroscopy. A conformational analysis allowed the identification of several plausible conformers of the ion pairs. For the detected conformers, the infrared spectra were predicted and their thermodynamic properties were evaluated.

Systematic refinement of Canongia Lopes-Pádua force field for pyrrolidinium-based ionic liquids.

Reliable force field (FF) is a central issue in successful prediction of physical chemical properties via computer simulations. While Canongia Lopes-Pádua (CL&P) FF provides good to excellent thermodynamics and structure of pure room-temperature ionic liquids (RTILs), it suffers from drastically and systematically underestimated ionic motion. This occurs due to neglected partial electron transfer from the anion to the cation, resulting in unphysically small simulated self-diffusion and conductivity and high shear viscosities.

Atomistic force field for pyridinium-based ionic liquids: reliable transport properties.

Reliable force field (FF) is a central issue in successful prediction of physical chemical properties via computer simulations. This work introduces refined FF parameters for six popular ionic liquids (ILs) of the pyridinium family (butylpyridinium tetrafluoroborate, bis(trifluoromethanesulfonyl)imide, dicyanamide, hexafluorophosphate, triflate, chloride). We elaborate a systematic procedure, which allows accounting for specific cation-anion interactions in the liquid phase.

Acetonitrile boosts conductivity of imidazolium ionic liquids.

We apply a new methodology in the force field generation (Phys. Chem. Chem.

A new force field model for the simulation of transport properties of imidazolium-based ionic liquids.

A new, non-polarizable force field model (FFM) for imidazolium-based, room-temperature ionic liquids (RTILs), 1-ethyl-3-methyl-imidazolium tetrafluoroborate and 1-butyl-3-methyl-imidazolium tetrafluoroborate, has been developed. Modifying the FFM originally designed by Liu et al. (J.