Recent Developments to the SimSphere Land Surface Modelling Tool for the Study of Land-Atmosphere Interactions.

Soil-Vegetation-Atmosphere Transfer (SVAT) models are a promising avenue towards gaining a better insight into land surface interactions and Earth's system dynamics. One such model developed for the academic and research community is the SimSphere SVAT model, a popular software toolkit employed for simulating interactions among the layers of vegetation, soil, and atmosphere on the land surface. The aim of the present review is two-fold: (1) to deliver a critical assessment of the model's usage by the scientific and wider community over the last 15 years, and (2) to provide information on current software developments implemented in the model. From the review conducted herein, it is clearly evident that from the models' inception to current day, SimSphere has received notable interest worldwide, and the dissemination of the model has continuously grown over the years. SimSphere has been used so far in several applications to study land surface interactions. The validation of the model performed worldwide has shown that it is able to produce realistic estimates of land surface parameters that have been validated, whereas detailed sensitivity analysis experiments conducted with the model have further confirmed its structure and architectural coherence. Furthermore, the recent inclusion of novel functionalities in the model, as outlined in the present review, has clearly resulted in improving its capabilities and in opening up new opportunities for its use by the wider community. SimSphere developments are also ongoing in different aspects, and its use as a toolkit towards advancing our understanding of land surface interactions from both educational and research points of view is anticipated to grow in the coming years.

Effects of Ga on the structural, mechanical and electronic properties of ß-Ti-45Nb alloy by experiments and ab initio calculations.

This work aims to investigate the structural, mechanical and electronic properties of four novel ß-type (100-x)(Ti-45Nb)-xGa alloys (x = 2, 4, 6, 8 wt%) for implant applications by means of experimental and theoretical (ab initio) methods. All alloys retain the bcc ß phase in the solution-treated and quenched state while the lattice parameter decreases with increase in Ga content. This is due to its smaller atomic radius compared to Ti and Nb, in line with the present density functional theory (DFT) calculations. Tensile and microhardness tests indicate a clear strengthening effect with increasing Ga content, with yield strengths in the range 551 ÷ 681 MPa and microhardness in the range 174 ÷ 232 HV0.1, mainly attributed to grain refinement and solid solution strengthening. Ga also positively affects ductility, with a maximum value of tensile strain at fracture of 32%. Non-destructive ultrasonic measurements and DFT calculations reveal that the bulk modulus is unaffected by the Ga presence. This phenomenon might be due to the fact that Ga introduced bonding and anti-bonding electron low energy states which balance the average bond strength among the atoms in the metallic matrix. Nevertheless, the introduction of new Ga-Ti super sp-like bonding orbitals along the [110] and [-110] directions in the Ga neighborhood could explain the increase of the Young's modulus upon Ga addition (73 ÷ 82.5 GPa) that was found experimentally in the present work. Hence, Ga addition to Ti-45Nb leads to a suitable balance between increased strength and low Young's modulus.

Exploring the spatial patterns of soil salinity and organic carbon in agricultural areas of Lesvos Island, Greece, using geoinformation technologies.

The salt-affected soils national map of Greece was recently made available within the initiative of the Global Soil Partnership (GSP) of Food and Agriculture Organization of the United Nations FAO. The present study explores the development of higher resolution soil property maps included in this national scale product adopting a modified version of the FAO methodology and a logistic regression (LR) method based on ground and satellite data. Furthermore, it also investigates the correlation between saline soils and soil organic carbon (SOC) using geospatial analysis methods. The island of Lesvos in Greece has been selected as a case study. A probabilistic model for saline soils in the agricultural land of Lesvos is produced by exploiting geoinformation technologies. As a result, the spatial distribution of saline soils in the croplands of Lesvos was obtained. Indicatively, areas with p > 0.80 for the occurrence of saline soils accounting for ∼20% of a total area of 169.51 km2 of the croplands in Lesvos. The Nagelkerke R2 coefficient showed that the probabilistic model interprets 11.3% of the variance of the dependent variable from the independent factors. The model accuracy was assessed adopting the receiver operating characteristic (ROC) curve, which showed a reasonable adaptability with area under curve (equal to 0.73). The methodological approach proposed herein can support decision-making on agricultural land protection and planning activities which are key priority today due to environmental instability, food security, and climate change.

Electronic Origin of α″ to ß Phase Transformation in Ti-Nb-Based Thin Films upon Hf Microalloying.

We present results on thin Ti-Nb-based films containing Hf at various concentrations grown by magnetron sputtering. The films exhibit α" patterns at Hf concentrations up to 11 at.%, while at 16 at.% Hf, the ß-phase emerges as a stable structure. These findings were consolidated by ab initio calculations, according to which the α"-ß transformation is manifested in the calculation of the electronic band energies for Hf contents between 11 and 18 at.%. It turns out that the ß-phase transition originates from the Hf 5d contributions at the Fermi level and the Hf 6s hybridizations at low energies in the electronic density of states. Bonding-anti-bonding first neighbor features existing in the shifted plane destabilize the α″-phase, especially at high Hf concentrations, while the covalent-like features in the first neighborhood stabilize the corresponding plane of the ß-phase. Thin films measurements and bulk total energy calculations agree that the lattice constants of both α″ and ß phases increase upon Hf substitution. These results are important for the understanding of ß-Ti-based alloys formation mechanisms and can be used for the design of suitable biocompatible materials.

Understanding zinc(II) chelation with quercetin and luteolin: a combined NMR and theoretical study.

The Zn(II) chelation with natural flavonoids, quercetin and luteolin, was investigated by the use of NMR spectroscopy and various levels of ab initio calculations. Very sharp phenolic OH (1)H resonances in DMSO-d6 were observed for both free and complexed quercetin which allowed (i) the unequivocal assignment with the combined use of (1)H-(13)C HSQC and HMBC experiments and (ii) the determination of complexation sites which were found to be the CO-4 carbonyl oxygen and the deprotonated C-5 OH group of quercetin and CO-4 carbonyl oxygen and the deprotonated C-5 OH group of luteolin. DOSY experiments allowed the determination of the effective molecular weight of the Zn-quercetin complex which was shown to be mainly 1:1. DFT calculations of the 1:1 complex in the gas phase demonstrated that the C-3 O(-) and CO-4 sites are favored for quercetin at both GGA and LDA approximations and the C-5 O(-) and CO-4 groups of luteolin at the LDA approximation. Quantum chemical calculations were also performed by means of the conductor polarizable model in DMSO by employing various functionals. The energetically favored Zn chelation sites of the 1:1 complex were found to be either the C-3 O(-) and CO-4 or C-5 O(-) and CO-4 sites, depending on the functional used, for quercetin and the C-5 O(-) and CO-4 sites for luteolin.

Elastic softening of ß-type Ti-Nb alloys by indium (In) additions.

Recent developments showed that ß-type Ti-Nb alloys are good candidates for hard tissue replacement and repair. However, their elastic moduli are still to be further reduced to match Young׳s modulus values of human bone, in order to avoid stress shielding. In the present study, the effect of indium (In) additions on the structural characteristics and elastic modulus of Ti-40 Nb was investigated by experimental and theoretical (ab initio) methods. Several ß-type (Ti-40 Nb)-xIn alloys (with x ≤ 5.2 wt%) were produced by cold-crucible casting and subsequent heat treatments (solid solutioning in the ß-field followed by water quenching). All studied alloys completely retain the ß-phase in the quenched condition. Room temperature mechanical tests revealed ultimate compressive strengths exceeding 770 MPa, large plastic strains (>20%) and a remarkable strain hardening. The addition of up to 5.2 wt% indium leads to a noticeable decrease of the elastic modulus from 69 GPa to 49 GPa, which is closer to that of cortical bone (<30 GPa). Young's modulus is closely related to the bcc lattice stability and bonding characteristics. The presence of In atoms softens the parent bcc crystal lattice, as reflected by a lower elastic modulus and reduced yield strength. Ab initio and XRD data agree that upon In substitution the bcc unit cell volume increases almost linearly. The bonding characteristics of In were studied in detail, focusing on the energies that appeared from the EDOSs significant for possible hybridizations. It came out that minor In additions introduce low energy states with s character that present antibonding features with the Ti first neighboring atoms as well as with the Ti-Nb second neighboring atoms thus weakening the chemical bonds and leading to elastic softening. These results could be of use in the design of low rigidity ß-type Ti-alloys with non-toxic additions, suitable for orthopedic applications.

Controlling the orientation, edge geometry, and thickness of chemical vapor deposition graphene.

We report that the shape, orientation, edge geometry, and thickness of chemical vapor deposition graphene domains can be controlled by the crystallographic orientations of Cu substrates. Under low-pressure conditions, single-layer graphene domains align with zigzag edges parallel to a single <101> direction on Cu(111) and Cu(101), while bilayer domains align to two directions on Cu(001). Under atmospheric pressure conditions, hexagonal domains also preferentially align. This discovery can be exploited to generate high-quality, tailored graphene with controlled domain thickness, orientations, edge geometries, and grain boundaries.