Ab initio quantum mechanical study of γ-AlOOH boehmite: structure and vibrational spectrum

The structure and vibrational spectrum of boehmite have been investigated at the quantum-mechanical level with the CRYSTAL code, using a Gaussian-type basis set and the B3LYP Hamiltonian. Three space groups are considered in this study: Cmcm, Cmc2₁, P2₁/c. Cmcm turns out to correspond to a transition state, whereas Cmc2₁ and P2₁/c are minimum energy structures. The difference among them is the position of H atoms only, the Al-O frame being essentially the same. Harmonic frequencies at the Γ point have been computed. The comparison between calculated and experimental frequencies shows a good agreement for the Al-O part of the spectrum (under 790 cm⁻¹). For the Al-OH bending modes (800–1,300 cm⁻¹) an absolute differences of 50–100 cm⁻¹ is observed; for the OH stretching modes (3,200–3,500 cm⁻¹) it increases to 120–200 cm⁻¹: anharmonicity is large because OH groups are involved in strong hydrogen bonds.     

Evaluation of hydrogeochemical processes and groundwater quality for suitability of drinking and irrigation purposes: a case study in the Aosta Valley region,Italy

The present study aims to discuss the hydrogeochemical processes in the Aosta Valley region and assess the quality of its groundwater for suitability of drinking and irrigation purposes. One hundred twenty-two samples were collected from the Aosta Valley region in the years 2007 and 2008 (61 per year), and analysed for pH, electrical conductivity, total dissolved solids (TDS), total hardness, major cations and anions. The pH of the samples in both years indicated a near-neutral to alkaline nature of the groundwater. The cation and anion chemistry showed the general ionic abundance as: Ca²⁺ > Mg²⁺ > Na⁺ > K⁺ and HCO₃ ^?>SO₄ ^2?>Cl^?>NO₃ ^?>F^? in both years. Ca²⁺-Mg²⁺-HCO₃ ^? and Ca²⁺-Mg²⁺-Cl^?-SO₄ ^2? were the dominant hydrogeochemical facies. The computed saturation indices demonstrated that the groundwater was supersaturated with respect to dolomite and calcite in both years. The groundwater chemistry of the study area was mainly controlled by the dissolution of carbonate, sulphate and silicate minerals, as well as ion exchange processes. A comparison of the groundwater quality in relation to drinking water standards showed that most of the water samples were suitable for drinking and domestic uses. The computed water quality index (WQI) values of the study area groundwater ranged from 24 to 84 in the year 2007 and from 22 to 82 in the year 2008, and all the location fell under the Excellent to Good category. Quality assessment for irrigation uses revealed that the groundwater was good to permissible quality for irrigation; however, locally higher salinity, residual sodium carbonate (RSC) and magnesium hazard (MH) restricted its suitability for irrigation at a few sites. These results will be useful in implementing future measures in groundwater resource management at regional and national level.     

Multidisciplinary inferences on a newly recognized active east‐dipping extensional system in Central Italy

We use a multidisciplinary approach to gather preliminary evidence for a Quaternary east‐dipping extensional detachment in Central Italy. This structure crops out in the Sabini‐Eastern Simbruini (SES) and would be hidden at mid‐crustal depths beneath the L'Aquila 2009 (M_w6.3) epicentral area. The SES geometry is reconstructed through geological mapping, structural analysis and seismic line interpretation. The geometry of the mid‐crustal segment, referred to as the Ocre Segment (OS), is interpreted through seismological analyses of the largest aftershock (M_w5.4) of the L'Aquila 2009 sequence. The kinematic compatibility between the SES and the OS under a common SW–NE tensional field is tested through stress inversion of both geological and seismological data. The reliability of OS activation is tested through slip tendency analysis. Like other Italian cases, the SES and the OS are preliminarily interpreted as expressions at different depths of the same unknown east‐dipping extensional detachment, characterized by a ramp–flat–ramp geometry.     

Laboratory determination of mechanical and hydraulic properties of chemically grouted sands

The purpose of this paper is to investigate mechanical and hydraulic properties of sands treated with mineral-based grouts through the results of a laboratory test programme consisting of unconfined compression tests (UCS), triaxial bender element tests (BeT) and constant flow permeability tests in triaxial apparatus. An improved apparatus was set up for obtaining high quality, multiple grouted specimens from a single column. Two selected natural sands having different grain sizes were grouted with two mineral-based silica grouts, resulting in different levels of improvement. The behaviour of the sands treated by mineral grouts, in terms of strength, initial stiffness and permeability, was compared with that exhibited by more traditional silicate grouts. The results of this study indicate that sands treated with mineral grouts result in higher strengths, higher initial shear modulus and lower permeability values than the sands treated with the silicate solution. The effect of grout type, effective confining pressure, and sand particle-size on small-strain shear modulus of grouted sand specimens was evaluated. Based on test results, the small strain shear modulus increment from treated to untreated specimens has been correlated with the unconfined compressive strength, obtaining a unique relationship regardless of grout type and grain-size of tested sands.     

Time-course evaluation of ROS-mediated toxicity in mussels, Mytilus galloprovincialis, during a field translocation experiment

Harbours can be considered as model environments for developing and validating field monitoring procedures and to investigate mechanistic relationships between different biological responses. In this study several biomarkers were investigated in marine mussels caged for 4 weeks (June-July 2001) into an industrialized harbour of NW Italy. Organisms were collected at different time-intervals to better characterize the sensitivity, temporal variations and interactions of analysed responses. Besides single antioxidants the total oxyradical scavenging capacity (TOSC) assay was used to analyse the capability of the whole antioxidant system to neutralize specific forms of radicals: these data were further integrated by measurement of DNA integrity, oxidized bases and the impairment of lysosomal membrane stability in haemocytes. Results showed a biphasic trend for single antioxidants and TOSC, with an increase during the first 2 weeks of exposure to the polluted site followed by a progressive decrease up to a severe depletion in the final part of the experiment.     

Transport and dispersion of particulate Hg associated with a river plume in coastal Northern Adriatic environments

The role of suspended particulate matter (SPM) as an important carrier of mercury (Hg) dispersed into the Gulf of Trieste and in the adjacent Grado lagoon (Northern Adriatic Sea) was studied during a high Isonzo River inflow and the resulting river plume formation. Despite the fact that extreme flood events are rare during the year, they account for most of the PHg influx (37-112 ngL(-1)) into the Gulf of Trieste. When the river plume is diverted to the SW under the influence of an E-NE wind, the tidal flux acts as a "transport belt" carrying the PHg, mostly inorganic, into the Grado lagoon. A preliminary estimation indicates that the amount of PHg entrapped in the lagoon basin following a tidal semi-cycle accounts for 1.4 kg/12h, which corresponds to about 49% of the total Hg carried by the tidal flow. These findings should be considered in future remediation strategies in the lagoon environment.