Vacancy-induced magnetism in graphene and graphene ribbons

We address the electronic structure and magnetic properties of vacancies and voids both in graphene and graphene ribbons. By using a mean-field Hubbard model, we study the appearance of magnetic textures associated with removing a single atom (vacancy) and multiple adjacent atoms (voids) as well as the magnetic interactions between them. A simple set of rules, based on the Lieb theorem, link the atomic structure and the spatial arrangement of the defects to the emerging magnetic order. The total spin S of a given defect depends on its sublattice imbalance, but some defects with S=0 can still have local magnetic moments. The sublattice imbalance also determines whether the defects interact ferromagnetically or antiferromagnetically with one another and the range of these magnetic interactions is studied in some simple cases. We find that in semiconducting armchair ribbons and two-dimensional graphene without global sublattice imbalance, there is a maximum defect density above which local magnetization disappears. Interestingly, the electronic properties of semiconducting graphene ribbons with uncoupled local moments are very similar to those of diluted magnetic semiconductors, presenting giant Zeeman splitting.

Magnetism in graphene nanoislands

We study the magnetic properties of nanometer-sized graphene structures with triangular and hexagonal shapes terminated by zigzag edges. We discuss how the shape of the island, the imbalance in the number of atoms belonging to the two graphene sublattices, the existence of zero-energy states, and the total and local magnetic moment are intimately related. We consider electronic interactions both in a mean-field approximation of the one-orbital Hubbard model and with density functional calculations. Both descriptions yield values for the ground state total spin S consistent with Lieb’s theorem for bipartite lattices. Triangles have a finite S for all sizes whereas hexagons have S=0 and develop local moments above a critical size of ≈1.5  nm.

Electroadsorption of arsenic from natural water in granular activated carbon

The adsorption and electroadsorption of arsenic from a natural water has been studied in a filter-press electrochemical cell using a commercial granular activated carbon as adsorbent and Pt/Ti and graphite as electrodes. A significant reduction of the arsenic concentration is achieved when current is imposed between the electrodes, especially when the activated carbon was located in the vicinity of the anode. This enhancement can be explained in terms of the presence of electrostatic interactions between the polarized carbon surface and the arsenic ions, and changes in the distribution of most stable species of arsenic in solution due to As(III) to As(V) oxidation. In summary, electrochemical adsorption on a filter-press cell can be used for enhancement the arsenic remediation with activated carbon in the treatment of a real groundwater.

Mesoporous materials for clean energy technologies

Alternative energy technologies are greatly hindered by significant limitations in materials science. From low activity to poor stability, and from mineral scarcity to high cost, the current materials are not able to cope with the significant challenges of clean energy technologies. However, recent advances in the preparation of nanomaterials, porous solids, and nanostructured solids are providing hope in the race for a better, cleaner energy production. The present contribution critically reviews the development and role of mesoporosity in a wide range of technologies, as this provides for critical improvements in accessibility, the dispersion of the active phase and a higher surface area. Relevant examples of the development of mesoporosity by a wide range of techniques are provided, including the preparation of hierarchical structures with pore systems in different scale ranges. Mesoporosity plays a significant role in catalysis, especially in the most challenging processes where bulky molecules, like those obtained from biomass or highly unreactive species, such as CO2 should be transformed into most valuable products. Furthermore, mesoporous materials also play a significant role as electrodes in fuel and solar cells and in thermoelectric devices, technologies which are benefiting from improved accessibility and a better dispersion of materials with controlled porosity.

Simulation of the secondary electrons energy deposition produced by proton beams in PMMA: influence of the target electronic excitation description

We have studied the radial dependence of the energy deposition of the secondary electron generated by swift proton beams incident with energies T = 50 keV–5 MeV on poly(methylmethacrylate) (PMMA). Two different approaches have been used to model the electronic excitation spectrum of PMMA through its energy loss function (ELF), namely the extended-Drude ELF and the Mermin ELF. The singly differential cross section and the total cross section for ionization, as well as the average energy of the generated secondary electrons, show sizeable differences at T ⩽ 0.1 MeV when evaluated with these two ELF models. In order to know the radial distribution around the proton track of the energy deposited by the cascade of secondary electrons, a simulation has been performed that follows the motion of the electrons through the target taking into account both the inelastic interactions (via electronic ionizations and excitations as well as electron-phonon and electron trapping by polaron creation) and the elastic interactions. The radial distribution of the energy deposited by the secondary electrons around the proton track shows notable differences between the simulations performed with the extended-Drude ELF or the Mermin ELF, being the former more spread out (and, therefore, less peaked) than the latter. The highest intensity and sharpness of the deposited energy distributions takes place for proton beams incident with T ~ 0.1–1 MeV. We have also studied the influence in the radial distribution of deposited energy of using a full energy distribution of secondary electrons generated by proton impact or using a single value (namely, the average value of the distribution); our results show that differences between both simulations become important for proton energies larger than ~0.1 MeV. The results presented in this work have potential applications in materials science, as well as hadron therapy (due to the use of PMMA as a tissue phantom) in order to properly consider the generation of electrons by proton beams and their subsequent transport and energy deposition through the target in nanometric scales.

The minimum number of measurements for colour, sparkle, and graininess characterisation in gonio-apparent panels

Materials with new visual appearances have emerged over the last few years. In the automotive industry in particular there is a growing interest in materials with new effect finishes, such as metallic, pearlescent, sparkle, and graininess effects. Typically, for solid colours the mean of three measurements with repetitions is sufficient to obtain a representative measurement for colour characterisation. However, gonio-apparent panels have non-homogeneous colours, and there are no studies that recommend the minimum number of repetitions for colour, sparkle, and graininess characterisation of this type of panel. We assume that colour panels incorporating special-effect pigments in their colour recipes will require a higher minimum number of measurements than solid colour panels. Therefore, the purpose of this study is to verify this assumption by using a multiangle BYK-mac spectrophotometer, given that it is currently the only commercial device that can measure colour, sparkle, and graininess values simultaneously. In addition, a possible methodology is given for establishing the minimum number of measurements when characterising gonio-apparent materials using a specific instrument, able to be implemented in future instruments when determining multiple appearance attributes (colour, gloss, sparkle, etc.) for many coloration technologies. Thus, we studied the minimum number of measurements needed to characterise the colour, sparkle, and graininess of three types of sample with solid, metallic, and pearlescent coatings respectively. Twenty measurements were made at twenty random positions (different target areas) of 90 samples. The minimum number of measurements for all these variables was determined on the basis of the point at which the cumulative mean value became constant. Thus, applying new statistical tools, it is clearly shown that metallic and pearlescent panels require more colour measurements than solid panels, in particular when geometries are being measured in a specular direction. As regards texture (sparkle and graininess), more measurements are needed for graininess than for sparkle, and more for metallic panels than for pearlescent panels.

No evolution but revolution: The future of the Dutch terraced house

Dealing with the environmental problems is one of the biggest challenges within the field of architectural technology. Solutions to this problem are mostly exclusively sought in materials and computer technology. However, far more attention should be paid to humans and their role in this problem. This paper presents a small part of our bachelor thesis, which started as an investigation on the Dutch terraced house and through research ended as a study on the human behaviour and motivation. The first part of this paper, the evolution, is focussed on the traditional way of problem solving. The second part, the revolution, is focussed on human behaviour and motivation. These two studies put together lead to our conclusion: The only way to structurally solve our environmental problem is to revolutionize our way of building by involving the human interaction into our solution instead of forcing it out.