Exploring the Aggregation Behavior of Extractant Molecules in Ionic Liquids: A Coupled Polarizable Molecular Dynamics and SAXS Study.

This study presents a comprehensive investigation of the aggregation behavior of a malonamide extractant molecule (,'-dimethyl,,'-dioctylhexylethoxymalonamide (DMDOHEMA)) in three different solvents, including two piperidinium- and (trifluoromethylsulfonyl)imide-based ionic liquids (1-ethyl-1-butylpiperidinium bis(trifluoromethylsulfonyl)imide ([EBPip][NTf]) and 1-ethyl-1-octylpiperidinium bis(trifluoromethylsulfonyl)imide ([EOPip][NTf])) and -dodecane. By combining polarizable molecular dynamics simulations and small-angle X-ray scattering experiments, we extensively investigated the arrangement of supramolecular assemblies of the extractant molecules. Our results showed that the insertion of the alkyl chains of the extractant molecules into the apolar domain of [EOPip][NTf] has a significant impact on the aggregation behavior of the extractant molecules, leading to the formation of smaller aggregates having a higher dispersion compared to other solvents.

Long-Range Organization Study of Piperidinium-Based Ionic Liquids by Polarizable Molecular Dynamics Simulations.

The nanoscale organization of some classes of ionic liquids is responsible for their singular properties. In this paper, we use polarizable molecular dynamics simulations and small-angle X-ray scattering to probe the structure of two piperidinium- and (trifluoromethylsulfonyl)imide-based ionic liquids ([EBPip][NTf] and [EOPip][NTf]) that differ in the alkyl chain length of their cation. The X-ray scattering intensities calculated numerically, from the radial distribution functions, are in excellent agreement with the experimental data.

How do Nucleotides Adsorb Onto Clays?

Adsorption of prebiotic building blocks is proposed to have played a role in the emergence of life on Earth. The experimental and theoretical study of this phenomenon should be guided by our knowledge of the geochemistry of the habitable early Earth environments, which could have spanned a large range of settings. Adsorption being an interfacial phenomenon, experiments can be built around the minerals that probably exhibited the largest specific surface areas and were the most abundant, i.