Conductivities and dielectric constant measurements in water at 25 °C have been made on the amphiphilics sodium n-dodecyl sulfate, n-dodecyltrimethylammonium bromide, chlorpromazine hydrochloride. By using conductivity/concentration data, critical micelle concentrations (cmc) determined by applying Williams definition two forms of Phillips method. This first form consists an approximation to Gaussians second derivative data followed consecutive integrations. The form, which is proposed here,...

We have performed extensive molecular dynamic simulations to analyze the influence of cation and anion natures, water concentration, on structure dynamics water-1-alkyl-3-methylimidazolium ionic liquid mixtures. The dependence concentration radial distribution functions, coordination numbers, hydrogen bonding degree between different species has been systematically analyzed for lengths alkyl chain (alkyl = ethyl, butyl, hexyl, octyl) several counterions. These include two halogens sizes...

The structure of solutions lithium nitrate in a protic ionic liquid with common anion, ethylammonium nitrate, at room temperature is investigated by means molecular dynamics simulations. Several structural properties, such as density, radial distribution functions, hydrogen bonds, spatial and coordination numbers, are analyzed order to get picture the solvation cations this hydrogen-bonded, amphiphilically nanostructured environment. results reveal that mainly retains its upon salt addition,...

The effect of the addition lithium nitrate on liquid range and electrical conductivity mixtures a protic ionic liquid, ethylammonium (EAN) with LiNO3 is reported in this work. Moreover, changes these properties upon confinement silica-based matrices are also analysed related to variations microstructure mixtures. Our results show that gelation induces amorphous behaviour all samples, but no significant thermal stability detected. However, important differences gel states were observed. While...

Abstract The design, synthesis, and characterization of a hierarchically ordered composite whose structure optical properties can be reversibly switched by adjustment solvent conditions are described. Solvent‐induced swelling de‐swelling is shown to provide control over the internal packing arrangement hence, in situ synthesized metal nanoparticles. Specifically, gold‐nanoparticle‐containing ionic‐liquid‐derived polymer single step UV irradiation metal‐ion‐precursor‐doped, self‐assembled...

Dynamic viscosity and specific electrical conductivity on three binary systems of 1-alkyl-3-methyl imidazolium tetrafluoroborate [CnMIM][BF4] with water covering all ranges concentrations are presented. Viscosity was measured at 15.0 °C, 25.0 35.0 45.0 while those four temperatures for equimolar mixtures only 25 °C over the whole composition range. The alkyl chains ILs used were ethyl [EMIM][BF4], butyl [BMIM][BF4], hexyl [HMIM][BF4]. Note that [HMIM][BF4] is partially miscible in studied...

Structural and dynamical properties of room-temperature ionic liquids containing the cation 1-butyl-3-methylimidazolium ([BMIM]+) three different anions (hexafluorophosphate, [PF6]−, tetrafluoroborate, [BF4]−, bis(trifluoromethylsulfonyl)imide, [NTf2]−) doped with several molar fractions lithium salts a common anion at 298.15 K 1 atm were investigated by means molecular dynamics simulations. The effect size salt was also analyzed comparing these results those for mixtures [BMIM][PF6] NaPF6....

In this work, the effect of molecular cosolvents (water, ethanol, and methanol) on structure mixtures these compounds with a protic ionic liquid (ethylammonium nitrate) is analyzed by means classical dynamics simulations. Included are as-yet-unreported measurements densities mixtures, used to test our parameterized potential. The evolution throughout concentration range reported calculation coordination numbers fraction hydrogen bonds in system, together radial spatial distribution functions...

We report a systematic study of the effect cationic chain length and degree hydrogen bonding on several equilibrium transport properties first members alkylammonium nitrate protic ionic liquids (PILs) family (ethylammonium, propylammonium, butylammonium nitrate) in temperature range between 10 40 °C. These were observed by means experimental techniques, including density, surface tension, refractometry, viscosimetry, conductimetry. The dilatation coefficients compressibilities, as well Rao...

We present NeuralIL, a model for the potential energy of an ionic liquid that accurately reproduces first-principles results with orders-of-magnitude savings in computational cost. Built on basis multilayer perceptron and spherical Bessel descriptors atomic environments, NeuralIL is implemented such way as to be fully automatically differentiable. It can thus trained ab initio forces instead just energies, make most out available data, efficiently predict arbitrary derivatives energy. Using...

We report the structure and charge transport properties of a novel solid-state proton conductor obtained by acid–base chemistry via transfer from 12-tungstophosphoric acid to imidazole. The resulting material (henceforth named Imid3WP) is solid salt hydrate that, at room temperature, includes four water molecules per structural unit. To our knowledge, this first attempt tune heteropolyacid-based means mixture imidazole, interpolating between water-based ionic liquid-based conductors high...

By explicitly considering surface roughness at the atomic level, we quantitatively show that thermal conductivity of Si nanowires can be lower than Casimir's classical limit. However, this violation only occurs for deep degradation. For shallow roughness, Casimir formula is shown to yield a good approximation phonon mean free paths and conductivity, even nanowire diameters as thin $2.22\phantom{\rule{0.28em}{0ex}}\mathrm{nm}$. Our exact treatment scattering in stark contrast with previously...

In a recent paper we presented experimental measurements of the dynamic viscosity and specific electrical conductivity, for binary systems 1-alkyl-3-methyl imidazolium tetrafluoroborate, [CnMIM][BF4], with water. this complete those four [CnMIM][BF4] + ethanol, alkyl chains ionic liquids (ILs) used being ethyl ([EMIM][BF4]), butyl ([BMIM][BF4]), hexyl ([HMIM][BF4]), octyl ([OMIM][BF4]). As in aqueous systems, was measured at 288.15 K, 298.15 308.15 318.15 while conductivity temperatures only...

We present experimental measurements of specific electrical (or ionic) conductivity seven binary systems 1-ethyl-3-methyl imidazolium alkyl sulfate (EMIM-CnS) with water or ethanol. Electrical was measured at 298.15 K in all ranges concentrations and selected mixtures also 288.15, 308.15, 318.15 K. The chains the anions used are ethyl (EMIM-ES), butyl (EMIM-BS), hexyl (EMIM-HS), and, only for ethanol, octyl (EMIM-OS). Let us note that four ionic liquids (ILs) miscible ethanol those...

In this work, extensive molecular dynamics simulations of mixtures alcohols several chain lengths (methanol and ethanol) with the ionic liquids (ILs) composed cation 1-hexyl-3-methylimidazolium anions different hydrophobicity degrees (Cl(-), BF(4)(-), PF(6)(-)) are reported. We analyze influence nature anion, length alcohol, alcohol concentration on thermodynamic structural properties mixtures. Densities, excess molar volumes, total partial radial distribution functions, coordination...

We performed molecular dynamics simulations of mixtures 1-butyl-3-methylimidazolium tetrafluoroborate with lithium and potassium between two charged uncharged graphene walls, in order to analyze the structure well-known formation layers that takes place on liquids under confinement. For this purpose, we studied density profiles, free energy profiles for bringing cations from bulk mixture wall orientational distributions imidazolium rings within first adsorbed layer as a function salt...

This work describes the behaviour of water molecules in 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid under nanoconfinement, between graphene sheets. By means molecular dynamics simulations, adsorption at surface is studied. A depletion vicinity neutral and negatively charged surfaces, their positively are observed line with preferential hydration anions. The findings appropriately described using a two-level statistical model. confinement effect on structure mixtures thoroughly...

The effect of salt addition on the protic ionic liquid (IL) ethylimidazolium nitrate is analysed in this work, terms structural changes measured by NMR, thermal behaviour and conductivity. Additionally, immobilization these mixtures nano-silica structures same properties also studied. Results show that influence chemical shifts signals associated to hydrogen atoms apolar regions almost negligible, both gel states. accommodates polar region IL, according nanostructured solvation paradigm....