Jose-Manuel Ortiz-Roldan

Pablo de Olavide University | UPO · Department of Physical, Chemical and Natural Systems

Ordered Nanoporous Metals (ONMs) form a new family of nanoporous materials composed only of pure metals. The expected impact is considerable from combining the ordered nanopore structure of MOFs, zeolites and carbon schwartzites with the robustness and electronic conductivity of metals. Little is known about their stability and structural features....

View of an Ordered Nanoporous Metal (ONM), a crystalline solid created by the gradual introduction of metal atoms within the pores of porous structures such as supertetrahedral solids and Metal-Organics Frameworks. Once these sacrificial templating structures are removed, we are left with porous metallic solids with an ordered arrangement of pores,...

In this paper, we investigate the thermostructural properties of a type of silicon-based nanomaterials, which we refer to as SiC@Si nanocomposites, formed by SiC crystalline nanoparticles (with the cubic phase), embedded within an amorphous Si matrix. We have followed an in silico approach to characterize the mechanical and thermal behaviour of the...

The development of new interatomic potentials to model metallic systems is a difficult task, due in part to the dependence between the parameters that desbribe the electron density and the short-range interactions. The problem of finding adequate parameters becomes very complicated, and the iterative methods commonly employed to do that can get stu...

Among many other applications, room-temperature ionic liquids (ILs) are used as electrolytes for storage and energy-conversion devices. In this work, we investigate, at the microscopic level, the structural and dynamical properties of 1-methyl-1-butyl-pyrrolidinium bis(trifluoromethanesulfonyl) imide [C4 PYR]+ [Tf2 N]- IL-based electrolytes for met...

The Inside Cover picture displays the crucial link that exists between microscopic structure and the depletion of conductivity upon lithium and sodium addition in ionic liquids electrolytes for battery applications found in quantum and classical molecular dynamics.More information can be found in the Full Paper J. A. Anta and co-workers (DOI: 10.10...

Compositional effects in the transport properties of electrolytes for batteries based on Room-Temperature Ionic Liquids (ILs) are well-known. However, understanding is required about the molecular origin of these effects. In this work we investigate the use of ILs in batteries, by means of both classical (MD) and quantum molecular dynamics (AIMD)....

The thermostructural properties of Ni-Cr materials, as bulk and nanoparticle (NP) systems, have been predicted with a newly developed interatomic potential, for Ni/Cr ratios from 100/0 to 60/40. The potential, which has been fitted using experimental data and further validated using Density Functional Theory (DFT), describes correctly the variation...