Correction to: Chronology and characteristics of groundwater along the United Arab Emirates-Oman arid region: a guide for regional sustainability

Journal of Radioanalytical and Nuclear Chemistry - In the original publication of the article, the eighth author’s name and Figure 1 were published incorrectly.     

Radioactivity in groundwater along the borders of Oman and UAE

Characterizing the quality and radioactivity of groundwater is vital as it represents valuable resource in arid regions. Here we present radioactivity level in groundwater collected from wells in a region along the border between Sultanate of Oman and United Arab Emirates (UAE). The aquifers are alluvium deposits (silt, sand and gravel) and the measured groundwater radioactivity (including ²³²Th, ²³⁸U, ²³⁵U, ²²⁶Ra, ²²²Rn, gross-α and gross-β) indicates values below the WHO permissible limits for drinking water. The results also show large difference in radioactivity fingerprints, in particular for ²²⁶Ra and ²²²Rn within the investigated aquifers. The data further indicate lower radioactivity in groundwater of the alluviums compared to the carbonate aquifers in the region. This feature makes the alluvium aquifers valuable reservoirs that should be carefully exploited as a source of groundwater. As this is the first investigation on the radioactivity of groundwater in alluvial aquifers in the region, it suggests that other alluvial deposits, particularly those inland and far from the marine water intrusion or seepage from carbonate rocks would have low radioactivity fingerprints.     

Green chemistry and the leisure industry: New business models for sustainability

Chemistry made once expensive leisure activities available to public by providing inexpensive materials for fishing rods, golf equipment etc. Nowadays, eco-minded costumers wish the impact of their leisure activities on environment as little as possible, and thus expect materials to be overall sustainable. Particularly, the hospitality sector has to fulfill the expectations of eco-minded tourists who prefer hotels engaged in activities for protecting natural resources and working against waste accumulation. The recent developments in green chemistry and material design can contribute to the sustainability of leisure industry. In this short review research outcomes regarding the development of materials which can be formed, degraded and reformed into new materials are presented. Finally, a business model called “material leasing” based on the principles of “chemical leasing” for the implementation of new materials in the hospitality and leisure sectors is proposed.     

场址地下水特征因子对铀锶吸附的影响研究

为了考察某放射性废物填埋场土壤对待填埋的核素铀锶的阻滞性能,对该填埋场土壤及地下水进行取样分析,根据测量的地下水特性参数,在静态条件下,考察了填埋场地下水主要的阴离子SO42-、CO32和阳离子Ca2、Mg2+、Na+、K+对核素铀锶吸附影响,同时结合填埋场地下水的pH和Eh,考察了溶液pH值对核素的吸附影响;结果表明:当pH在2～3之间时,铀的吸附量突然增大,pH在在4～8之间,铀的吸附量明显变化,在pH＞10,吸附量又出现明显减小;当pH＜6和pH＞8后,锶的迁移分配系数(Kd值)明显的增大,而pH在6～8时,Kd值没有明显的变化;阴离子C032-能明显的增加锶在土壤中的吸附,直接表现为Kd值的明显增大,Kd值增加103数量级;阴离子SO42-、CO32-、C2O42-对铀的吸附的影响表现非常明显,随着离子浓度的增加,几种阴离子明显降低了铀在土壤中的吸附,表现为Kd值大大降低,降低的系数在103数量级;阳离子对锶吸附的影响,Ca2+和Mg2+的影响比Na+要强,Ca2+和Mg2+离子浓度在很小的时候就能明显的降低锶的吸附;阳离子对铀吸附的影响,当Ca2+和Mg2+的浓度较低时对铀的吸附影响不大,当Ca2+达浓度大于1280.0μg·L-1,Kd值出现了较为明显的减小.     

Life cycle assessment and sustainability analysis of products, materials and technologies. Toward a scientific framework for sustainability life cycle analysis

There are many approaches to study the environmental and sustainability aspects of production and consumption. Some of these reside at the level of concepts, e.g., industrial ecology, design for environment, and cleaner production. Other approaches are based on the use of quantitative models, e.g., life cycle assessment, material flow accounting and strategic environmental assessment. This paper focuses on the development of a framework that is able to incorporate different models for environmental analysis, with the option of a broader scope that also includes economic and social aspects, thus covering the three pillars of sustainability. This framework builds on the ISO-framework for life cycle assessment, but takes a broader view, and allows us to move from micro questions on specific products, via meso questions on life styles up to macro questions in which the entire societal structure is part of the analysis.     

Use of 222Rn to trace submarine groundwater discharge in a tidal period along the coast of Xiangshan, Zhejiang, China

²²²Rn is one of the operative tracers for submarine groundwater discharge (SGD), which plays a significant role in the land–ocean interaction of the estuarine and coastal regions. By the distribution pattern of ²²²Rn in atmosphere, groundwater and surface seawater, in a full tidal period (25 h) in March 2012, SGD was estimated along the coast of Xiangshan, Zhejiang, China. ²²²Rn activity in Xiangshan coast was in range of 2.4 × 10⁴–1.7 × 10⁵ Bq/m³ with an average of 9.6 × 10⁴ Bq/m³ for groundwater; 0.2 × 10²–2.8 × 10² Bq/m³ with an average of 1.1 × 10² Bq/m³ for surface seawater. ²²²Rn activities in groundwater were much greater than those in surface water, suggesting that the major source of radon came from coastal groundwater discharge. Rn fluxes of atmospheric emissions, sediment, and of ²²⁶Ra in situ decay can be negligible in this study, but the tidal effects play a crucial role in Rn fluxes. Using a radon inventory equilibrium model, we estimated that the average SGD was 13.2 cm/day and the average terrestrial SGD flux was 1.8 × 10⁸ m³/day. Furthermore, SGD may have a vital impact on the composition and structure of nutrients in seawater, and contribute to eutrophication events occurring in spring season along the coast of the East China Sea.     

Granitic groundwater colloids sampling and characterisation: the strategy for artefact elimination

Colloids were separated by submicro-filtration of granitic groundwater samples collected at-line under in-situ thermodynamic conditions after down-hole groundwater sampling and transfer at the well head. The methodology avoids the generation of artefacts produced by pH changes due to CO(2) exchange, yielding potential carbonate precipitation, or by O(2) contamination yielding oxidized insoluble phases. The enhanced pressure and the anoxic conditions are also maintained through the filtering procedure. This procedure was carried out after a period of regular sampling of groundwater pumped to the ground surface and continuous on-line long-term measurements (weeks, months) of chemical and physical parameters in the unbroken sample water both at the ground surface and at depth down-hole. Colloid samples were characterized on the submicro-filtration membrane by scanning electron microscopy. Under deep granite groundwater conditions, natural colloids occur sparsely. The colloid concentration was determined C(col) approximately 1 and approximately 50 microg L(-1) for sizes ranging from 50 to 200 nm or n(col) approximately 3.9 x 10(9) and 47 x 10(9) L(-1) for sizes larger than 50 nm for KFM11A, Forsmark, and KLX17A, Laxemar, Oskarshamn, respectively, Sweden. These colloids are expected to be clay particles with an average size smaller than 200 nm for the Na-Ca-Cl and Na-Cl groundwaters (pH 7.6 and 8.00, ionic strength approximately 10(-1) and approximately 10(-2) mol L(-1), respectively, for KFM11A and KLX17A), the colloid concentrations were comparable with values previously reported in the literature.     

Tracing the sources of water using stable isotopes: first results along the Mangalore-Udupi region, south-west coast of India

The Mangalore and Udupi region on the south-west coast of India is characterized by small west-flowing rivers (150-250 km in length) originating in the Western Ghats (up to 1940 meters above sea level (m asl)) and joining the Arabian Sea. The area experiences a humid tropical climate with frequent, high-intensity rainfall (4000 mm annual average). Nevertheless, there is a shortage of water during the peak dry season immediately before the onset of monsoon because of a rapid fall in the groundwater level. From the humid high-altitude forests to the intense agriculture in the coastal area, there is an urgent need to understand the movement of water between evapotranspiration, rainfall, river systems and the groundwater compartments in order to achieve better water resource management. Demographic pressure on the area with over half a million inhabitants and industrial activity strongly influence this fragile ecosystem. The coastal area is characterized by shallow open wells, which are particularly sensitive to pollution and eutrophication. Stable water isotopes ((18)O and deuterium) were used for the first time in this region to determine the isotopic characteristics of the different waters. There is a clear seasonal difference in the isotopic ratios and d-excess values between the summer and winter monsoon periods, with a predominance of lighter isotopes in the latter period. No significant variations in isotopic ratios were observed in relation to altitude because of the possible role of mist formation at high altitude. Greater d-excess values were observed in the west-flowing streams than in rivers flowing east on account of the moist westerly oceanic winds and water vapour recycling.     

Distribution characteristics of fission gas along the axial direction for an irradiated fuel rod of a pressurized water reactor (PWR)

In this work, the fission gas distribution of an irradiated oxide fuel was investigated by measuring the fission gas release (FGR) and retained gas from and in an oxide fuel along the axial height of the fuel rod. In addition to the fission gas measurements, other destructive and non-destructive post irradiation examination tests such as gamma scanning, eddy current testing, density and oxide layer thickness measurements, and ceramography/metallography were conducted to review their impact on the FGR and gas retention. A lead rod was extracted from a lead test assembly, which was irradiated to 56.9 GWd/tU during three irradiation cycles for a total exposure of 1,406 effective full power days. Considering the water-side oxide layer thickness and local burnup of the fuel rod, the rod was sectioned into four positions along the axial height and four samples were prepared from these positions. A sample fragment of around 0.1–0.2 g was individually melted to measure its retained krypton and xenon concentration. According to the measurement results, the retained krypton and xenon concentration ranges were 0.114–0.139 cc/gU and 1.073–1.338 cc/gU, respectively, and their retention percentage after normalization of the sample local burnup showed a decreasing trend as the axial height of the fuel rod raised. The water-side oxide layer thickness scope of the tested fuels measured by an observation of the optical microscope images was 13–42 μm, and the thickness was increased along the axial height of the rod. The amount of released krypton and xenon into the rod-free volume was measured as 5.7 and 54.6 cc, respectively, by a rod puncturing/collection procedure, which corresponds to a 1.94 % fractional fission gas release referring to fission gas generation by a code calculation.     

Density functional theory as a guide for the design of pyran dyes for dye-sensitized solar cells

Abstract  

Using density functional theory and hybrids, we examined several derivatives of the dye 4-(dicyanomethylene)-2-methyl-6-(p-dimethylaminostyryl)-4H-pyran, with the objective of identifying modifications which would improve the properties of dyes for dye-sensitized solar cells. We calculated the electronic structure of numerous derivatives at the HOMO and LUMO energy levels, with the hypothesis that directing the flow of excited electrons to the point of the dye at which the molecule attaches to TiO₂ would increase the energy conversion efficiency of the cell. We also examined the UV–visible absorption spectra of the dyes, with the objective of capturing the maximum amount of solar light. By use of the derivatives we compared the use of two electron-donating groups instead of one, extension of the conjugated chain leading to the attachment point of the dye, use of oxygen versus sulfur or selenium in the dye, and the use of different electron-donating groups. We identified several promising donating groups and determined that the other modifications to the dye are likely to increase solar cell efficiency.     

尿嘧啶及其5位取代物分子的指纹区间的非谐性振动特征

在B3LYP/6-311++G~(**)水平上利用振动二阶微扰理论对2-吡啶酮,尿嘧啶及其5-取代物:5-溴-尿嘧啶、5-氯-尿嘧啶、5-氟-尿嘧啶、5-三氟甲基-尿嘧啶、5-腈-尿嘧啶、5-羟基-尿嘧啶(排斥式和氢键式)、胸腺嘧啶分子做了非谐性计算,研究这些分子在1 600~1 850 cm-1指纹区间振动模式的非谐性频率,非谐性常数与取代基影响的关系,并计算了费米共振峰,用振动激子模型模拟了耦合常数.和2-吡啶酮中的C=O和C=C伸缩振动相比,不同的5位取代基引起嘧啶分子中C=O跃迁偶极矩波动,取代基的电负性使C=C伸缩的跃迁偶极矩增加,并使得嘧啶分子中C=O和C=C伸缩振动之间的相互作用值改变显著,跃迁偶极耦合常数值和跃迁振动电子立方密度充分说明电子相互作用对模式间的耦合起着关键作用.     

Concept of optical channel as a guide for tuning the optical properties of insulating materials

The utility of the concept of optical channel in understanding the optical properties of insulating materials was briefly reviewed by considering how the indices of refraction n of the seven TiO₂ allotropes, TiOF₂, TiF₄ and the binary compounds MQ (M = Zn, Cd; Q = O, S, Se, Te) are related to their total absorption power per formula unit I(ɛ₂) × V and their formula unit volume V. Important factors governing the optical properties of insulating materials are discussed.     

The use of quantum molecular calculations to guide a genetic algorithm: a way to search for new chemistry

The process of gene-based molecular evolution has been simulated in silico by using massively parallel density functional theory quantum calculations, coupled with a genetic algorithm, to test for fitness with respect to a target chemical reaction in populations of genetically encoded molecules. The goal of this study was the identification of transition-metal complexes capable of mediating a known reaction, namely the cleavage of N(2) to give the metal nitride. Each complex within the search space was uniquely specified by a nanogene consisting of an eight-digit number. Propagation of an individual nanogene into successive generations was determined by the fitness of its phenotypic molecule to perform the target reaction and new generations were created by recombination and mutation of surviving nanogenes. In its simplest implementation, the quantum-directed genetic algorithm (QDGA) quickly located a local minimum on the evolutionary fitness hypersurface, but proved incapable of progressing towards the global minimum. A strategy for progressing beyond local minima consistent with the Darwinian paradigm by the use of environmental variations coupled with mass extinctions was therefore developed. This allowed for the identification of nitriding complexes that are very closely related to known examples from the chemical literature. Examples of mutations that appear to be beneficial at the genetic level but prove to be harmful at the phenotypic level are described. As well as revealing fundamental aspects of molecular evolution, QDGA appears to be a powerful tool for the identification of lead compounds capable of carrying out a target chemical reaction.