The mean ionic activity coefficients of aqueous NaCl solutions of varying concentrations at 298.15 K and 1 bar have been obtained from molecular dynamics simulations by gradually turning on the interactions of an ion pair inserted into the solution. Several common non-polarizable water and ion models have been used in the simulations. Gibbs-Duhem equation calculations of the thermodynamic activ...

Ionic liquids (ILs) are important solvents for sustainable processes and predicting activity coefficients (ACs) of solutes in ILs is needed. Recently, matrix completion methods (MCMs), transformers, graph neural networks (GNNs) have shown high accuracy ACs binary mixtures, superior to well-established models, e.g., COSMO-RS UNIFAC. GNNs particularly promising here as they learn a molecular grap...

the ionic liquid, n,n,n,n-tetramethylguanidiniumtriflate (tmgtf) was found to be an efficient catalyst solvent for henry reaction between nitromethane and isatin derivatives to provide 3-hydroxy-3-(nitromethyl)indolin-2-one under mild conditions. the ionic liquid amenable to successive recycling without appreciable decrease in activity. synthesized compounds have been screened for their anti-di...

the antibacterial activity of a series of ionic liquids containing short-chained 1-alkyl-3-methylimidazolium cations ([cnmim+]; n = 2, 4, 6 and 8) and bis (trifluoromethylsulfonyl) imide anion ([tf2n]) against e. coli and b. subtilis was measured, for the first time. all ils used in this work were synthesized and analyzed by fourier transform infrared (ft-ir) spectroscopy, nmr, and karl-fischer...

Oxygen diffusion in the oxygen ionic conductor yttria-stabilized zirconia is investigated by means of the molecular dynamics simulation technique. Oxygen ions migrate by means of a discrete hopping process, mainly between neighbouring tetrahedral sites. Diffusion appears to occur in a short time and a long time regime. Only when the oxygen ions have moved over distances much larger than the cha...

In this work, the results concerning to the mean activity coefficient measurements for NaCl in the (glycerol + water) system using the potentiometric method are reported. The potentiometric measurements were performed on the galvanic cells without liquid junction of the type: Ag|AgCl|NaCl (m), glycerol (wt%), H2O (1 - wt)%|Na-ISE, in various mixed solvent systems containing 0, 5, 10,...

An effective potential approach in combination with the molecular dynamics (MD) method was used to study effect of ionic core on transport properties ions warm dense matter regime. As an example, we considered shocked silicon. The results MD simulations within microcanonical ensemble were analyzed by computing mean squared displacement (MSD) and velocity autocorrelation function (VAF) particles...

In this work, the eSAFT-VR Mie equation of state (EoS) is extended to low relative permittivity, non-aqueous solutions. The effect using different permittivity relations for electrolyte solutions studied, ranging from experimentally measured values a salt-composition independent permittivity. Furthermore, approaches characteristic diameters in Debye-Hückel and Born terms presented. EoS reparame...

Nanoscale electromechanical activity, remanent polarization states, and hysteresis loops in paraelectric TiO(2) and SrTiO(3) thin films are observed using scanning probe microscopy. The coupling between the ionic dynamics and incipient ferroelectricity in these materials is analyzed using extended Landau-Ginzburg-Devonshire (LGD) theory. The possible origins of electromechanical coupling includ...