Genetic programming (GP) is one of the computer algorithms in the family of evolutionary-computational methods, which have been shown to provide reliable solutions to complex optimization problems. The genetic programming under discussion in this work relies on tree-like building blocks, and thus supports process modeling with varying structure. In this paper the systems containing amino ac...

A procedure is described for the calculation of activity and osmotic coefficients which is based upon a knowledge of the equilibria in solutl.on and assumed si.ngle-ion activity coefficients. The procedure permits one to introduce chemical equilibria of various types (ion-pairing, complexation, hydration, and hydrolysis) into a model which can be used to calculate values of the excess Gibbs ene...

It is hypothesised that the experimental sorption coefficient normalised to the organic carbon fraction of sediment (K(oc)exp) for non-ionic, hydrophobic, organic pollutant depends upon the molecular properties as well as background ionic strength of the aquatic system. The utility of this concept has been demonstrated by incorporating ionic strength as a parameter in the three quantitative str...

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...

We construct a mean-field variational model to study how the dependence of dielectric coefficient (i.e., relative permittivity) on local ionic concentrations affects the electrostatic interaction in an ionic solution near a charged surface. The electrostatic free-energy functional of ionic concentrations, which is the key object in our model, consists mainly of the electrostatic potential energ...

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...

We examined the variation with ionic strength (I, adjusted with KCl, KNO(3), KBr, NaCl or NaClO(4)) of the formal potential (E(const)) for glass electrodes exhibiting a Nernstian response (i.e. E(cell)=E(const)-slog[H(+)]). For this purpose, we investigated the different factors included in the formal potential, so we obtained reported values for the liquid junction potential as a function of i...