MARTÍN FERNÁNDEZ , Elisa Isabel

En la presente tesis se abordará el estudio de complejos de Cu(II) en medio acuoso mediante Dinámica Molecular. Toda la información se ha estructurado en seis capítulos. En el primero de ellos se expone una breve introducción de los motivos por los cuales se ha abordado el estudio de los complejos de Cu(II), mientras que en el segundo se...

A quantum and statistical study on the effects of the ions Cu2+ and SO3− in the solvent structure around the metal-free phthalocyanine (H2Pc) is presented. We developed an ab initio interaction potential for the system CuPc–H2O based on quantum chemical calculations and studied its transferability to the H2Pc–H2O and [CuPc(SO3)4]4−–H2O...

A theoretical study on the hydration phenomena of three representative Phthalocyanines (Pcs): the metal-free, H2Pc, and the metal-containing, Cu-phthalocyanine, CuPc, and its soluble sulphonated derivative, [CuPc(SO3)4]4−, is presented. Structural and dynamic properties of molecular dynamics trajectories of these Pcs in solution were evaluated....

The inclusion of Fe, Cu, and Zn in (1, 0, 0), (0, 0.5, 0), and (0.5, 0.5, 0.5) sites of an illite with the KAl2Si4O12H2 structure has been studied. For the inclusion of the metals, their common oxidation states were chosen, that is, 0, +2, +3 and 0, +1, +2, for Fe and Cu, respectively, while 0 and +2 for Zn. Periodic DFT calculations were...

This paper presents the synthesis of organic–inorganic hybrid perovskite CH3NH3Pb1−xCdxI3. The effect of incorporating Cd2+ or Pb2+ on the stability of the perovskite structure was analysed from a theoretical and experimental viewpoint. The XRD results showed that the tetragonal perovskite structure was formed for x values of up to 0.5, which...

Transition metal dichalcogenides (TMCs) exhibit unique properties that make them of interest for catalysis, sensing or energy storage applications. However, few studies have been performed into nanofluids based on TMCs for heat transfer applications. In this study, nanofluids based on 2D-WS2 are prepared by liquid phase exfoliation to analyze...

Nano-colloidal suspensions of nanomaterials in a fluid, nanofluids, are appealing because of their interesting properties related to heat transfer processes. While nanomaterials based on transition metal chalcogenides (TMCs) have been widely studied in catalysis, sensing, and energy storage applications, there are few studies of nanofluids...

The effect of the incorporation of into the CH3 sites of the tetragonal perovskite CH3NH3PbI3 is analysed. Also, how it affects the introduction of Cd2+ cations into Pb2+ sites for a perovskite with 25 at.% of is addressed. The incorporation of into perovskite leads to a dramatic loss of crystallinity and to the presence of other phases....