Ionome mapping and amino acid metabolome profiling of Phaseolus vulgaris L. seeds imbibed with computationally informed phytoengineered copper sulphide nanoparticles.

This study reports the effects of a computationally informed and avocado-seed mediated Phyto engineered CuS nanoparticles as fertilizing agent on the ionome and amino acid metabolome of Pinto bean seeds using both bench top and ion beam analytical techniques. Physico-chemical analysis of the Phyto engineered nanoparticles with scanning-electron microscopy, transmission electron microscopy, X-ray diffraction, and Fourier Transform Infrared Spectroscopy confirmed the presence of CuS nanoparticles. Molecular dynamics simulations to investigate the interaction of some active phytocompounds in avocado seeds that act as reducing agents with the nano-digenite further showed that 4-hydroxybenzoic acid had a higher affinity for interacting with the nanoparticle's surface than other active compounds. Seeds treated with the digenite nanoparticles exhibited a unique ionome distribution pattern as determined with external beam proton-induced X-ray emission, with hotspots of Cu and S appearing in the hilum and micropyle area that indicated a possible uptake mechanism via the seed coat. The nano-digenite also triggered a plant stress response by slightly altering seed amino acid metabolism. Ultimately, the nano-digenite may have important implications as a seed protective or nutritive agent as advised by its unique distribution pattern and effect on amino acid metabolism.

Molecular approach about the effect of water on the electrochemical behaviour of Ag+ ions in urea-choline chloride-water mixture.

The water influence on electrochemical behaviour of Ag+ ions in urea and choline chloride mixture was investigated by cyclic voltammetry technique, while the molecular insights about the investigated systems were obtained from molecular dynamic (MD) simulation. The water content was variated from 0 up to 10% (v/v). Cyclic voltammetry technique showed that the peak potential for Ag+/Ag redox couples shifted in direction to more positive potentials with the gradual increase of water content in solution, indicating that the addition of water electrocatalyses the kinetics of the reduction of Ag+ ions. The MD simulations demonstrated that water molecules do not interact strongly with Ag+ ions but induce a small reduction in the number of urea molecules around of the ion and that the water molecules adjust to free spaces in the mixture.

The effect of water on the physicochemical properties of an ethylene glycol and choline chloride mixture containing Cu2+ ions: electrochemical results and dynamic molecular simulation approach.

The effect of water on the physicochemical properties of an ethylene glycol and choline chloride mixture containing Cu2+ ions was investigated by electrochemical techniques and molecular dynamics simulation. The experiments and computational calculations were carried out by increasing the water content from 0 up to 10% (v/v). The cyclic voltammetry and chronopotentiometry techniques showed that the diffusion coefficient of Cu2+ ions increased and that the peak potentials for both the Cu2+/Cu+ and Cu+/Cu redox couples shifted towards more positive potentials with the increase in the water content in the solution. The molecular dynamics simulation indicated that the water molecules replaced the ethylene glycol molecules that were coordinated with Cu2+ ions, while the interactions between Cu2+ and Cl- ions were not influenced by the presence of water.

Morphological dependence of silver electrodeposits investigated by changing the ionic liquid solvent and the deposition parameters.

The low toxicity and environmentally compatible ionic liquids (ILs) are alternatives to the toxic and harmful cyanide-based baths used in industrial silver electrodeposition. Here, we report the successful galvanostatic electrodeposition of silver films using the air and water stable ILs 1-ethyl-3-methylimidazolium trifluoromethylsulfonate ([EMIM]TfO) and 1-H-3-methylimidazolium hydrogen sulphate ([HMIM(+)][HSO4(-)]) as solvents and AgTfO as the source of silver. The electrochemical deposition parameters were thoughtfully studied by cyclic voltammetry before deposition. The electrodeposits were characterized by scanning electron microscopy coupled with X-ray energy dispersive spectroscopy and X-ray diffraction. Molecular dynamics (MD) simulations were used to investigate the structural dynamic and energetic properties of AgTfO in both ILs. Cyclic voltammetry experiments revealed that the reduction of silver is a diffusion-controlled process. The morphology of the silver coatings obtained in [EMIM]TfO is independent of the applied current density, resulting in nodular electrodeposits grouped as crystalline clusters. However, the current density significantly influences the morphology of silver electrodeposits obtained in [HMIM(+)][HSO4(-)], thus evolving from dendrites at 15 mA cm(-2) to the coexistence of dendrites and columnar shapes at 30 mA cm(-2). These differences are probably due to the greater interaction of Ag(+) with [HSO4(-)] than with TfO(-), as indicated by the MD simulations. The morphology of Ag deposits is independent of the electrodeposition temperature for both ILs, but higher values of temperature promoted increased cluster sizes. Pure face-centred cubic polycrystalline Ag was deposited on the films with crystallite sizes on the nanometre scale. The morphological dependence of Ag electrodeposits obtained in the [HMIM(+)][HSO4(-)] IL on the current density applied opens up the opportunity to produce different and predetermined Ag deposits.