Search results for: water crises
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 8943

Search results for: water crises

4023 Investigating the Effect of Plant Root Exudates and of Saponin on Polycyclic Aromatic Hydrocarbons Solubilization in Brownfield Contaminated Soils

Authors: Marie Davin, Marie-Laure Fauconnier, Gilles Colinet

Abstract:

In Wallonia, there are 6,000 estimated brownfields (rising to over 3.5 million in Europe) that require remediation. Polycyclic Aromatic Hydrocarbons (PAHs) are a class of recalcitrant carcinogenic/mutagenic organic compounds of major concern as they accumulate in the environment and represent 17% of all encountered pollutants. As an alternative to environmentally aggressive, expensive and often disruptive soil remediation strategies, a lot of research has been directed to developing techniques targeting organic pollutants. The following experiment, based on the observation that PAHs soil content decreases in the presence of plants, aimed at improving our understanding of the underlying mechanisms involved in phytoremediation. It focusses on plant root exudates and whether they improve PAHs solubilization, which would make them more available for bioremediation by soil microorganisms. The effect of saponin, a natural surfactant found in some plant roots such as members of the Fabaceae family, on PAHs solubilization was also investigated as part of the implementation of the experimental protocol. The experiments were conducted on soil collected from a brownfield in Saint-Ghislain (Belgium) and presenting weathered PAHs contamination. Samples of soil were extracted with different solutions containing either plant root exudates or commercial saponin. Extracted PAHs were determined in the different aqueous solutions using High-Performance Liquid Chromatography and Fluorimetric Detection (HPLC-FLD). Both root exudates of alfalfa (Medicago sativa L.) or red clover (Trifolium pratense L.) and commercial saponin were tested in different concentrations. Distilled water was used as a control. First of all, results show that PAHs are more extracted using saponin solutions than distilled water and that the amounts generally rise with the saponin concentration. However, the amount of each extracted compound diminishes as its molecular weight rises. Also, it appears that passed a certain surfactant concentration, PAHs are less extracted. This suggests that saponin might be investigated as a washing agent in polluted soil remediation techniques, either for ex-situ or in-situ treatments, as an alternative to synthetic surfactants. On the other hand, preliminary results on experiments using plant root exudates also show differences in PAHs solubilization compared to the control solution. Further results will allow discussion as to whether or not there are differences according to the exudates provenance and concentrations.

Keywords: brownfield, Medicago sativa, phytoremediation, polycyclic aromatic hydrocarbons, root exudates, saponin, solubilization, Trifolium pratense

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4022 Preparation of hydrophobic silica membranes supported on alumina hollow fibers for pervaporation applications

Authors: Ami Okabe, Daisuke Gondo, Akira Ogawa, Yasuhisa Hasegawa, Koichi Sato, Sadao Araki, Hideki Yamamoto

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Membrane separation draws attention as the energy-saving technology. Pervaporation (PV) uses hydrophobic ceramic membranes to separate organic compounds from industrial wastewaters. PV makes it possible to separate organic compounds from azeotropic mixtures and from aqueous solutions. For the PV separation of low concentrations of organics from aqueous solutions, hydrophobic ceramic membranes are expected to have high separation performance compared with that of conventional hydrophilic membranes. Membrane separation performance is evaluated based on the pervaporation separation index (PSI), which depends on both the separation factor and the permeate flux. Ingenuity is required to increase the PSI such that the permeate flux increases without reducing the separation factor or to increase the separation factor without reducing the flux. A thin separation layer without defects and pinholes is required. In addition, it is known that the flux can be increased without reducing the separation factor by reducing the diffusion resistance of the membrane support. In a previous study, we prepared hydrophobic silica membranes by a molecular templating sol−gel method using cetyltrimethylammonium bromide (CTAB) to form pores suitable for permitting the passage of organic compounds through the membrane. We separated low-concentration organics from aqueous solutions by PV using these membranes. In the present study, hydrophobic silica membranes were prepared on a porous alumina hollow fiber support that is thinner than the previously used alumina support. Ethyl acetate (EA) is used in large industrial quantities, so it was selected as the organic substance to be separated. Hydrophobic silica membranes were prepared by dip-coating porous alumina supports with a -alumina interlayer into a silica sol containing CTAB and vinyltrimethoxysilane (VTMS) as the silica precursor. Membrane thickness increases with the lifting speed of the sol in the dip-coating process. Different thicknesses of the γ-alumina layer were prepared by dip-coating the support into a boehmite sol at different lifting speeds (0.5, 1, 3, and 5 mm s-1). Silica layers were subsequently formed by dip-coating using an immersion time of 60 s and lifting speed of 1 mm s-1. PV measurements of the EA (5 wt.%)/water system were carried out using VTMS hydrophobic silica membranes prepared on -alumina layers of different thicknesses. Water and EA flux showed substantially constant value despite of the change of the lifting speed to form the γ-alumina interlayer. All prepared hydrophobic silica membranes showed the higher PSI compared with the hydrophobic membranes using the previous alumina support of hollow fiber.

Keywords: membrane separation, pervaporation, hydrophobic, silica

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4021 Adsorption Studies of Lead from Aqueos Solutions on Cocount Shell Activated Carbon

Authors: G. E. Sharaf El-Deen, S. E. A. Sharaf El-Deen

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Activated carbon was prepared from coconut shell (ACS); a discarded agricultural waste was used to produce bioadsorbent through easy and environmental friendly processes. This activated carbon based biosorbent was evaluated for adsorptive removal of lead from water. The characterisation results showed this biosorbent had very high specific surface area and functional groups. The adsorption equilibrium data was well described by Langmuir, whilst kinetics data by pseudo-first order, pseudo-second order and Intraparticle diffusion models. The adsorption process could be described by the pseudo-second order kinetic.

Keywords: coconut shell, activated carbon, adsorption isotherm and kinetics, lead removal

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4020 Investigation of Zinc Corrosion in Tropical Soil Solution

Authors: M. Lebrini, L. Salhi, C. Deyrat, C. Roos, O. Nait-Rabah

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The paper presents a large experimental study on the corrosion of zinc in tropical soil and in the ground water at the various depths. Through this study, the corrosion rate prediction was done on the basis of two methods the electrochemical method and the gravimetric. The electrochemical results showed that the corrosion rate is more important at the depth levels 0 m to 0.5 m and 0.5 m to 1 m and beyond these depth levels, the corrosion rate is less important. The electrochemical results indicated also that a passive layer is formed on the zinc surface. The found SEM and EDX micrographs displayed that the surface is extremely attacked and confirmed that a zinc oxide layer is present on the surface whose thickness and relief increase as the contact with soil increases.

Keywords: soil corrosion, galvanized steel, electrochemical technique, SEM and EDX

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4019 Removal of Perchloroethylene, a Common Pollutant, in Groundwater Using Activated Carbon

Authors: Marianne Miguet, Gaël Plantard, Yves Jaeger, Vincent Goetz

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The contamination of groundwater is a major concern. A common pollutant, the perchloroethylene, is the target contaminant. Water treatment process as Granular Activated Carbons are very efficient but requires pilot-scale testing to determine the full-scale GAC performance. First, the batch mode was used to get a reliable experimental method to estimate the adsorption capacity of a common volatile compound is settled. The Langmuir model is acceptable to fit the isotherms. Dynamic tests were performed with three columns and different operating conditions. A database of concentration profiles and breakthroughs were obtained. The resolution of the set of differential equations is acceptable to fit the dynamics tests and could be used for a full-scale adsorber.

Keywords: activated carbon, groundwater, perchloroethylene, full-scale

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4018 Kuwait Environmental Remediation Program: Fresh Groudwater Risk Assessement from Tarcrete Material across the Raudhatain and Sabriyah Oil Fields, North Kuwait

Authors: Nada Al-Qallaf, Aisha Al-Barood, Djamel Lekmine, Srinivasan Vedhapuri

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Kuwait Oil Company (KOC) under the supervision of Kuwait National Focal Point (KNFP) is planning to remediate 26 million (M) m3 of oil-contaminated soil in oil fields of Kuwait as a direct and indirect fallout of the Gulf War during 1990-1991. This project is funded by the United Nations Compensation Commission (UNCC) under the Kuwait Environmental Remediation Program (KERP). Oil-contamination of the soil occurred due to the destruction of the oil wells and spilled crude oil across the land surface and created ‘oil lakes’ in low lying land. Aerial fall-out from oil spray and combustion products from oil fires combined with the sand and gravel on the ground surface to form a layer of hardened ‘Tarcrete’. The unique fresh groundwater lenses present in the Raudhatain and Sabriya subsurface areas had been impacted by the discharge and/or spills of dissolved petroleum constituents. These fresh groundwater aquifers were used for drinking water purposes until 1990, prior to invasion. This has significantly damages altered the landscape, ecology and habitat of the flora and fauna and in Kuwait Desert. Under KERP, KOC is fully responsible for the planning and execution of the remediation and restoration projects in KOC oil fields. After the initial recommendation of UNCC to construct engineered landfills for containment and disposal of heavily contaminated soils, two landfills were constructed, one in North Kuwait and another in South East Kuwait of capacity 1.7 million m3 and 0.5 million m3 respectively. KOC further developed the Total Remediation Strategy in conjunction with KNFP and has obtained UNCC approval. The TRS comprises of elements such as Risk Based Approach (RBA), Bioremediation of low Contaminated Soil levels, Remediation Treatment Technologies, Sludge Disposal via Beneficial Recycling or Re-use and Engineered landfills for Containment of untreatable materials. Risk Based Assessment as a key component to avoid any unnecessary remedial works, where it can be demonstrated that human health and the environment are sufficiently protected in the absence of active remediation. This study demonstrates on the risks of tarcrete materials spread over areas 20 Km2 on the fresh Ground water lenses/catchment located beneath the Sabriyah and Raudhatain oil fields in North Kuwait. KOC’s primary objective is to provide justification of using RBA, to support a case with the Kuwait regulators to leave the tarcrete material in place, rather than seek to undertake large-scale removal and remediation. The large-scale coverage of the tarcrete in the oil fields and perception that the residual contamination associated with this source is present in an environmentally sensitive area essentially in ground water resource. As part of this assessment, conceptual site model (CSM) and complete risk-based and fate and transport modelling was carried out which includes derivation of site-specific assessment criteria (SSAC) and quantification of risk to identified waters resource receptors posed by tarcrete impacted areas. The outcome of this assessment was determined that the residual tarcrete deposits across the site area shall not create risks to fresh groundwater resources and the remedial action to remove and remediate the surficial tarcrete deposits is not warranted.

Keywords: conceptual site model, fresh groundwater, oil-contaminated soil, tarcrete, risk based assessment

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4017 Decolorization and Phenol Removal of Palm Oil Mill Effluent by Termite-Associated Yeast

Authors: P. Chaijak, M. Lertworapreecha, C. Sukkasem

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A huge of dark color palm oil mill effluent (POME) cannot pass the discharge standard. It has been identified as the major contributor to the pollution load into ground water. Here, lignin-degrading yeast isolated from a termite nest was tested to treat the POME. Its lignin-degrading and decolorizing ability was determined. The result illustrated that Galactomyces sp. was successfully grown in POME. The decolorizing test demonstrated that 40% of Galactomyces sp. could reduce the color of POME (50% v/v) about 74-75% in 5 days without nutrient supplement. The result suggested that G. reessii has a potential to apply for decolorizing the dark wastewater like POME and other industrial wastewaters.

Keywords: decolorization, palm oil mill effluent, termite, yeast

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4016 Experimental Analysis of Tuned Liquid Damper (TLD) with Embossments Subject to Random Excitation

Authors: Mohamad Saberi, Arash Sohrabi

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Tuned liquid damper is one the passive structural control ways which has been used since mid-1980 decade for seismic control in civil engineering. This system is made of one or many tanks filled with fluid, mostly water that installed on top of the high raised structure and used to prevent structure vibration. In this article we will show how to make seismic table contain TLD system and analysis the result of using this system in our structure. Results imply that when frequency ratio approaches 1 this system can perform its best in both dissipate energy and increasing structural damping. And also results of these serial experiments are proved compatible with Hunzer linear theory behaviour.

Keywords: TLD, seismic table, structural system, Hunzer linear behaviour

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4015 Towards Development of Superior Brassica juncea by Pyramiding of Genes of Diverse Pathways for Value Addition, Stress Alleviation and Human Health

Authors: Deepak Kumar, Ravi Rajwanshi, Mohd. Aslam Yusuf, Nisha Kant Pandey, Preeti Singh, Mukesh Saxena, Neera Bhalla Sarin

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Global issues are leading to concerns over food security. These include climate change, urbanization, increase in population subsequently leading to greater energy and water demand. Futuristic approach for crop improvement involves gene pyramiding for agronomic traits that empower the plants to withstand multiple stresses. In an earlier study from the laboratory, the efficacy of overexpressing γ-tocopherol methyl transferase (γ-TMT) gene from the vitamin E biosynthetic pathway has been shown to result in six-fold increase of the most biologically active form, the α-tocopherol in Brassica juncea which resulted in alleviation of salt, heavy metal and osmoticum induced stress by the transgenic plants. The glyoxalase I (gly I) gene from the glyoxalase pathway has also been earlier shown by us to impart tolerance against multiple abioitc stresses by detoxification of the cytotoxic compound methylglyoxal in Brassica juncea. Recently, both the transgenes were pyramided in Brassica juncea lines through sexual crosses involving two stable Brassica juncea lines overexpressing γ-TMT and gly I genes respectively. The transgene integration was confirmed by PCR analysis and their mRNA expression was evident by RT-PCR analysis. Preliminary physiological investigations showed ~55% increased seed germination under 200 mM NaCl stress in the pyramided line and 81% higher seed germination under 200 mM mannitol stress as compared to the WT control plants. The pyramided lines also retained more chlorophyll content when the leaf discs were floated on NaCl (200, 400 and 600 mM) or mannitol (200, 400 and 600 mM) compared to the WT control plants. These plants had higher Relative Water Content and greater solute accumulation under stress compared to the parental plants having γ-TMT or the glyI gene respectively. The studies revealed the synergy of two components from different metabolic pathways in enhancing stress hardiness of the transgenic B. juncea plants. It was concluded that pyramiding of genes (γ-TMT and glyI) from diverse pathways can lead to enhanced tolerance to salt and mannitol stress (simulating drought conditions). This strategy can prove useful in enhancing the crop yields under various abiotic stresses.

Keywords: abiotic stress, brassica juncea, glyoxalase I, α-tocopherol

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4014 Synthesis of MIPs towards Precursors and Intermediates of Illicit Drugs and Their following Application in Sensing Unit

Authors: K. Graniczkowska, N. Beloglazova, S. De Saeger

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The threat of synthetic drugs is one of the most significant current drug problems worldwide. The use of drugs of abuse has increased dramatically during the past three decades. Among others, Amphetamine-Type Stimulants (ATS) are globally the second most widely used drugs after cannabis, exceeding the use of cocaine and heroin. ATS are potent central nervous system (CNS) stimulants, capable of inducing euphoric static similar to cocaine. Recreational use of ATS is widespread, even though warnings of irreversible damage of the CNS were reported. ATS pose a big problem and their production contributes to the pollution of the environment by discharging big volumes of liquid waste to sewage system. Therefore, there is a demand to develop robust and sensitive sensors that can detect ATS and their intermediates in environmental water samples. A rapid and simple test is required. Analysis of environmental water samples (which sometimes can be a harsh environment) using antibody-based tests cannot be applied. Therefore, molecular imprinted polymers (MIPs), which are known as synthetic antibodies, have been chosen for that approach. MIPs are characterized with a high mechanical and thermal stability, show chemical resistance in a broad pH range and various organic or aqueous solvents. These properties make them the preferred type of receptors for application in the harsh conditions imposed by environmental samples. To the best of our knowledge, there are no existing MIPs-based sensors toward amphetamine and its intermediates. Also not many commercial MIPs for this application are available. Therefore, the aim of this study was to compare different techniques to obtain MIPs with high specificity towards ATS and characterize them for following use in a sensing unit. MIPs against amphetamine and its intermediates were synthesized using a few different techniques, such as electro-, thermo- and UV-initiated polymerization. Different monomers, cross linkers and initiators, in various ratios, were tested to obtain the best sensitivity and polymers properties. Subsequently, specificity and selectivity were compared with commercially available MIPs against amphetamine. Different linkers, such as lipoic acid, 3-mercaptopioponic acid and tyramine were examined, in combination with several immobilization techniques, to select the best procedure for attaching particles on sensor surface. Performed experiments allowed choosing an optimal method for the intended sensor application. Stability of MIPs in extreme conditions, such as highly acidic or basic was determined. Obtained results led to the conclusion about MIPs based sensor applicability in sewage system testing.

Keywords: amphetamine type stimulants, environment, molecular imprinted polymers, MIPs, sensor

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4013 Influence of Maternal Factors on Growth Patterns of Schoolchildren in a Rural Health and Demographic Surveillance Site in South Africa: A Mixed Method Study

Authors: Perpetua Modjadji, Sphiwe Madiba

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Background: The growth patterns of children are good nutritional indicators of their nutritional status, health, and socioeconomic level. However, the maternal factors and the belief system of the society affect the growth of children promoting undernutrition. This study determined the influence of maternal factors on growth patterns of schoolchildren in a rural site. Methods: A convergent mixed method study was conducted among 508 schoolchildren and their mothers in Dikgale Health and Demographic Surveillance System Site, South Africa. Multistage sampling was used to select schools (purposive) and learners (random), who were paired with their mothers. Anthropometry was measured and socio-demographic, obstetrical, household information, maternal influence on children’s nutrition, and growth were assessed using an interviewer administered questionnaire (quantitative). The influence of the cultural beliefs and practices of mothers on the nutrition and growth of their children was explored using focus group discussions (qualitative). Narratives of mothers were used to best understand growth patterns of schoolchildren (mixed method). Data were analyzed using STATA 14 (quantitative) and Nvivo 11 (qualitative). Quantitative and qualitative data were merged for integrated mixed method analysis using a joint display analysis. Results: Mean age of children was 10 ± 2 years, ranging from 6 to 15 years. Substantial percentages of thinness (25%), underweight (24%), and stunting (22%) were observed among the children. Mothers had a mean age of 37 ± 7 years, and 75% were overweight or obese. A depressed socio-economic status indicated by a higher rate of unemployment with no income (82.3%), and dependency on social grants (86.8%) was observed. Determinants of poor growth patterns were child’s age and gender, maternal age, height and BMI, access to water supply, and refrigerator use. The narratives of mothers suggested that the children in most of their households were exposed to poverty and the inadequate intake of quality food. Conclusion: Poor growth patterns were observed among schoolchildren while their mothers were overweight or obese. Child’s gender, school grade, maternal body mass index, and access to water were the main determinants. Congruence was observed between most qualitative themes and quantitative constructs. A need for a multi sectoral approach considering an evidence based and feasible nutrition programs for schoolchildren, especially those in rural settings and educating mothers, cannot be over-emphasized.

Keywords: growth patterns, maternal factors, rural context, schoolchildren, South Africa

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4012 Synthesis and Analytical Characterisation of Polymer-Silica Nanoparticles Composite for the Protection and Preservation of Stone Monuments

Authors: Sayed M. Ahmed, Sawsan S. Darwish, Nagib A. Elmarzugi, Mohammad A. Al-Dosari, Mahmoud A. Adam, Nadia A. Al-Mouallimi

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Historical stone surfaces and architectural heritage may undergo unwanted changes due to the exposure to many physical and chemical deterioration factors, the innovative properties of the nano - materials can have advantageous application in the restoration and conservation of the cultural heritage with relation to the tailoring of new products for protection and consolidation of stone. The current work evaluates the effectiveness of inorganic compatible treatments; based on nanosized particles of silica (SiO2) dispersed in silicon based product, commonly used as a water-repellent/ consolidation for the construction materials affected by different kinds of decay. The nanocomposites obtained by dispersing the silica nanoparticles in polymeric matrices SILRES® BS OH 100 (solventless mixtures of ethyl silicates), in order to obtain a new nanocomposite, with hydrophobic and consolidation properties, to improve the physical and mechanical properties of the stone material. The nanocomposites obtained and pure SILRES® BS OH 100 were applied by brush Experimental stone blocks. The efficacy of the treatments has been evaluated after consolidation and artificial Thermal aging, through capillary water absorption measurements, Ultraviolet-light exposure to evaluate photo-induced and the hydrophobic effects of the treated surface, Scanning electron microscopy (SEM) examination is performed to evaluate penetration depth, re-aggregating effects of the deposited phase and the surface morphology before and after artificialaging. Sterio microscopy investigation is performed to evaluate the resistant to the effects of the erosion, acids and salts. Improving of stone mechanical properties were evaluated by compressive strength tests, colorimetric measurements were used to evaluate the optical appearance. All the results get together with the apparent effect that, silica/polymer nanocomposite is efficient material for the consolidation of artistic and architectural sandstone monuments, completely compatible, enhanced the durability of sandstone toward thermal and UV aging. In addition, the obtained nanocomposite improved the stone mechanical properties and the resistant to the effects of the erosion, acids and salts compared to the samples treated with pure SILRES® BS OH 100 without silica nanoparticles.

Keywords: colorimetric measurements, compressive strength, nanocomposites, porous stone consolidation, silica nanoparticles, sandstone

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4011 Rheological and Sensory Attributes of Dough and Crackers Including Amaranth Flour (Amaranthus spp.)

Authors: Claudia Cabezas-Zabala, Jairo Lindarte-Artunduaga, Carlos Mario Zuluaga-Dominguez

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Amaranth is an emerging pseudocereal rich in such essential nutrients as protein and dietary fiber, which was employed as an ingredient in the formulation of crackers to evaluate the rheological performance and sensory acceptability of the obtained food. A completely randomized factorial design was used with two factors: (A) ratio of wheat and amaranth flour used in the preparation of the dough, in proportion 90:10 and 80:20 (% w/w) and (B) two levels of inulin addition of 8.4% and 16.7 %, having two control doughs made from amaranth and wheat flour, respectively. Initially, the functional properties of the formulations mentioned were measured, showing no significant differences in the water absorption capacity (WAC) and swelling power (SP), having mean values between 1.66 and 1.81 g/g for WAC and between 1.75 and 1.86 g/g for SP, respectively. The amaranth flour had the highest water holding capacity (WHR) of 8.41 ± 0.15 g/g and emulsifying activity (EA) of 74.63 ± 1.89 g/g. Moreover, the rheological behavior, measured through the use of farinograph, extensograph, Mixolab, and falling index, showed that the formulation containing 20% of amaranth flour and 7.16% of inulin had a rheological behavior similar to the control produced exclusively with wheat flour, being the former, the one selected for the preparation of crackers. For this formulation, the farinograph showed a mixing tolerance index of 11 UB, indicating a strong and cohesive dough; likewise, the Mixolab showed dough reaches stability at 6.47 min, indicating a good resistance to mixing. On the other hand, the extensograph exhibited a dough resistance of 637 UB, as well as extensibility of 13.4 mm, which corresponds to a strong dough capable of resisting the laminate. Finally, the falling index was 318 s, which indicates the crumb will retain enough air to enhance the crispness of a characteristic cracker. Finally, a sensory consumer test did not show significant differences in the evaluation of aroma between the control and the selected formulation, while this latter had a significantly lower rating in flavor. However, a purchase intention of 70 % was observed among the population surveyed. The results obtained in this work give perspectives for the industrial use of amaranth in baked goods. Additionally, amaranth has been a product typically linked to indigenous populations in the Andean South American countries; therefore, the search for diversification and alternatives of use for this pseudocereal has an impact on the social and economic conditions of such communities. The technological versatility and nutritional quality of amaranth is an advantage for consumers, favoring the consumption of healthy products with important contributions of dietary fiber and protein.

Keywords: amaranth, crackers, rheology, pseudocereals, kneaded products

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4010 System Analysis on Compact Heat Storage in the Built Environment

Authors: Wilko Planje, Remco Pollé, Frank van Buuren

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An increased share of renewable energy sources in the built environment implies the usage of energy buffers to match supply and demand and to prevent overloads of existing grids. Compact heat storage systems based on thermochemical materials (TCM) are promising to be incorporated in future installations as an alternative for regular thermal buffers. This is due to the high energy density (1 – 2 GJ/m3). In order to determine the feasibility of TCM-based systems on building level several installation configurations are simulated and analyzed for different mixes of renewable energy sources (solar thermal, PV, wind, underground, air) for apartments/multistore-buildings for the Dutch situation. Thereby capacity, volume and financial costs are calculated. The simulation consists of options to include the current and future wind power (sea and land) and local roof-attached PV or solar-thermal systems. Thereby, the compact thermal buffer and optionally an electric battery (typically 10 kWhe) form the local storage elements for energy matching and shaving purposes. Besides, electric-driven heat pumps (air / ground) can be included for efficient heat generation in case of power-to-heat. The total local installation provides both space heating, domestic hot water as well as electricity for a specific case with low-energy apartments (annually 9 GJth + 8 GJe) in the year 2025. The energy balance is completed with grid-supplied non-renewable electricity. Taking into account the grid capacities (permanent 1 kWe/household), spatial requirements for the thermal buffer (< 2.5 m3/household) and a desired minimum of 90% share of renewable energy per household on the total consumption the wind-powered scenario results in acceptable sizes of compact thermal buffers with an energy-capacity of 4 - 5 GJth per household. This buffer is combined with a 10 kWhe battery and air source heat pump system. Compact thermal buffers of less than 1 GJ (typically volumes 0.5 - 1 m3) are possible when the installed wind-power is increased with a factor 5. In case of 15-fold of installed wind power compact heat storage devices compete with 1000 L water buffers. The conclusion is that compact heat storage systems can be of interest in the coming decades in combination with well-retrofitted low energy residences based on the current trends of installed renewable energy power.

Keywords: compact thermal storage, thermochemical material, built environment, renewable energy

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4009 Evaluation of Sequential Polymer Flooding in Multi-Layered Heterogeneous Reservoir

Authors: Panupong Lohrattanarungrot, Falan Srisuriyachai

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Polymer flooding is a well-known technique used for controlling mobility ratio in heterogeneous reservoirs, leading to improvement of sweep efficiency as well as wellbore profile. However, low injectivity of viscous polymer solution attenuates oil recovery rate and consecutively adds extra operating cost. An attempt of this study is to improve injectivity of polymer solution while maintaining recovery factor, enhancing effectiveness of polymer flooding method. This study is performed by using reservoir simulation program to modify conventional single polymer slug into sequential polymer flooding, emphasizing on increasing of injectivity and also reduction of polymer amount. Selection of operating conditions for single slug polymer including pre-injected water, polymer concentration and polymer slug size is firstly performed for a layered-heterogeneous reservoir with Lorenz coefficient (Lk) of 0.32. A selected single slug polymer flooding scheme is modified into sequential polymer flooding with reduction of polymer concentration in two different modes: Constant polymer mass and reduction of polymer mass. Effects of Residual Resistance Factor (RRF) is also evaluated. From simulation results, it is observed that first polymer slug with the highest concentration has the main function to buffer between displacing phase and reservoir oil. Moreover, part of polymer from this slug is also sacrificed for adsorption. Reduction of polymer concentration in the following slug prevents bypassing due to unfavorable mobility ratio. At the same time, following slugs with lower viscosity can be injected easily through formation, improving injectivity of the whole process. A sequential polymer flooding with reduction of polymer mass shows great benefit by reducing total production time and amount of polymer consumed up to 10% without any downside effect. The only advantage of using constant polymer mass is slightly increment of recovery factor (up to 1.4%) while total production time is almost the same. Increasing of residual resistance factor of polymer solution yields a benefit on mobility control by reducing effective permeability to water. Nevertheless, higher adsorption results in low injectivity, extending total production time. Modifying single polymer slug into sequence of reduced polymer concentration yields major benefits on reducing production time as well as polymer mass. With certain design of polymer flooding scheme, recovery factor can even be further increased. This study shows that application of sequential polymer flooding can be certainly applied to reservoir with high value of heterogeneity since it requires nothing complex for real implementation but just a proper design of polymer slug size and concentration.

Keywords: polymer flooding, sequential, heterogeneous reservoir, residual resistance factor

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4008 Removal of Brilliant Green in Environmental Samples by Poly Ethylene Terephthalate Granule

Authors: Homayon Ahmad Panahi, Nika Shakerin, Farahnaz Zolriasatain, Elham Moniri

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In this research, poly-ethylene terephthalate granule was prepared from Tak Corporation. The granule was characterized by fourier transform infra-red spectroscopy. Then the effects of various parameters on brilliant green sorption such as pH, contact time were studied. The optimum pH value for sorption of brilliant green was 6. The sorption capacity of the granule for brilliant green was 4.6 mg g−1. The profile of brilliant green uptake on this sorbent reflects a good accessibility of the chelating sites in the poly-ethylene terephthalate granule. The developed method was utilized for the determination of brilliant green in environmental water samples by UV/Vis spectrophotometry with satisfactory results.

Keywords: poly-ethylene terephthalate granule, brilliant green, environmental sample, removal

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4007 Freshwater Source of Sapropel for Healthcare

Authors: Ilona Pavlovska, Aneka Klavina, Agris Auce, Ivars Vanadzins, Alise Silova, Laura Komarovska, Linda Paegle, Baiba Silamikele, Linda Dobkevica

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Freshwater sapropel is a common material formed by complex biological transformations of Holocene sediments in the water basement of the lakes in Latvia that has the potential to be used as medical mud. Sapropel forms over a long period in shallow waters by slowly decomposing organic sediment and has different compositions depending on the location of the source, surroundings, the water regime, etc. Official geological survey of Latvia lakes, from Latvian lake database (ezeri.lv), used in the selection of the area of the exploration. The multifunctional effect of sapropel on the whole organism explained by its complex chemical and biological structure. This unique, organic substance and its ability to maintain heat for a long time ensures deep tissue warming and has a positive effect on the treatment of various joint and skin diseases. Sapropel is a valuable resource with multiple areas of application. Investigation of sapropel sediments and survey of the five sites selected according to the criteria performed in the current study. Also, our study includes sampling at different depths and their initial treatment, evaluation of external signs, and study of physical-chemical parameters, as well as analysis of biochemical parameters and evaluation of microbiological indicators. The main selection criteria were sapropel deposits depth, hydrological regime, the history of agriculture next to the lake, and the potential exposure to industrial waste. One hundred and five sapropel samples obtained from five lakes (Audzelu, Dunakla, Ivusku, Zielu, and Mazars Kivdalova) during the wintertime. The main goal of the study is to carry out detailed and systematic research on the medical properties of sapropel to be obtained in Latvia, to promote its scientifically based use in balneology, to develop new medical procedures and services, and to promote the development of new exportable products. Latvian freshwater sapropel could be used as raw material for getting sapropel extract and use it as a remedy. All mentioned above brings us to the main question for sapropel usage in medicine, balneology, and pharmacy “how to develop quality criteria for raw sapropel and its extracts. The research was co-financed by the project "Analysis of characteristics of medical sapropel and its usage for medical purposes and elaboration of industrial extraction methods" No.1.1.1.1/16/A/165.

Keywords: balneology, extracts, freshwater sapropel, Latvian lakes, medical mud, sapropel

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4006 Production of Geopolymers for Structural Applications from Fluidized Bed Combustion Bottom Ash

Authors: Thapelo Aubrey Motsieng

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Fluidized bed combustion (FBC) is a clean coal technology used in the combustion of low-grade coals for power generation. The production of large solid wastes such as bottom ashes from this process is a problem. The bottom ash contains some toxic elements which can leach out soils and contaminate surface and ground water; for this reason, they can neither be disposed of in landfills nor lagoons anymore. The production of geopolymers from bottom ash for structural and concrete applications is an option for their disposal. In this study, the waste bottom ash obtained from the combustion of three low grade South African coals in a bubbling fluidized bed reactor was used to produce geopolymers. The geopolymers were cured in a household microwave. The results showed that the microwave curing enhanced the reactivity and strength of the geopolymers.

Keywords: bottom ash, geopolymers, coal, compressive strength

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4005 Recognition of Early Enterococcus Faecalis through Image Treatment by Using Octave

Authors: Laura Victoria Vigoya Morales, David Rolando Suarez Mora

Abstract:

The problem of detecting enterococcus faecalis is receiving considerable attention with the new cases of beachgoers infected with the bacteria, which can be found in fecal matter. The process detection of this kind of bacteria would be taking a long time, which waste time and money as a result of closing recreation place, like beach or pools. Hence, new methods for automating the process of detecting and recognition of this bacteria has become in a challenge. This article describes a novel approach to detect the enterococcus faecalis bacteria in water by using an octave algorithm, which embody a network neural. This document shows result of performance, quality and integrity of the algorithm.

Keywords: Enterococcus faecalis, image treatment, octave and network neuronal

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4004 Dose Saving and Image Quality Evaluation for Computed Tomography Head Scanning with Eye Protection

Authors: Yuan-Hao Lee, Chia-Wei Lee, Ming-Fang Lin, Tzu-Huei Wu, Chih-Hsiang Ko, Wing P. Chan

Abstract:

Computed tomography (CT) scan of the head is a good method for investigating cranial lesions. However, radiation-induced oxidative stress can be accumulated in the eyes and promote carcinogenesis and cataract. In this regard, we aimed to protect the eyes with barium sulfate shield(s) during CT scans and investigate the resultant image quality and radiation dose to the eye. Patients who underwent health examinations were selectively enrolled in this study in compliance with the protocol approved by the Ethics Committee of the Joint Institutional Review Board at Taipei Medical University. Participants’ brains were scanned with a water-based marker simultaneously by a multislice CT scanner (SOMATON Definition Flash) under a fixed tube current-time setting or automatic tube current modulation (TCM). The lens dose was measured by Gafchromic films, whose dose response curve was previously fitted using thermoluminescent dosimeters, with or without barium sulfate or bismuth-antimony shield laid above. For the assessment of image quality CT images at slice planes that exhibit the interested regions on the zygomatic, orbital and nasal bones of the head phantom as well as the water-based marker were used for calculating the signal-to-noise and contrast-to-noise ratios. The application of barium sulfate and bismuth-antimony shields decreased 24% and 47% of the lens dose on average, respectively. Under topogram-based TCM, the dose saving power of bismuth-antimony shield was mitigated whereas that of barium sulfate shield was enhanced. On the other hand, the signal-to-noise and contrast-to-noise ratios of DSCT images were decreased separately by barium sulfate and bismuth-antimony shield, resulting in an overall reduction of the CNR. In contrast, the integration of topogram-based TCM elevated signal difference between the ROIs on the zygomatic bones and eyeballs while preferentially decreasing the signal-to-noise ratios upon the use of barium sulfate shield. The results of this study indicate that the balance between eye exposure and image quality can be optimized by combining eye shields with topogram-based TCM on the multislice scanner. Eye shielding could change the photon attenuation characteristics of tissues that are close to the shield. The application of both shields on eye protection hence is not recommended for seeking intraorbital lesions.

Keywords: computed tomography, barium sulfate shield, dose saving, image quality

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4003 Detergent Removal from Rinsing Water by Peroxi Electrocoagulation Process

Authors: A. Benhadji, M. Taleb Ahmed

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Among the various methods of treatment, advanced oxidation processes (AOP) are the most promising ones. In this study, Peroxi Electrocoagulation Process (PEP) was investigated for the treatment of detergent wastewater. The process was compared with electrooxidation treatment. The results showed that chemical oxygen demand (COD) was high 7584 mgO2.L-1, while the biochemical oxygen demand was low (250 mgO2.L-1). This wastewater was hardly biodegradable. Electrochemical process was carried out for the removal of detergent using a glass reactor with a volume of 1 L and fitted with three electrodes. A direct current (DC) supply was used. Samples were taken at various current density (0.0227 A/cm2 to 0.0378 A/cm2) and reaction time (1-2-3-4 and 5 hour). Finally, the COD was determined. The results indicated that COD removal efficiency of PEP was observed to increase with current intensity and reached to 77% after 5 h. The highest removal efficiency was observed after 5 h of treatment.

Keywords: AOP, COD, detergent, PEP, wastewater

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4002 A New Second Tier Screening for Congenital Adrenal Hyperplasia Utilizing One Dried Blood Spot

Authors: Engy Shokry, Giancarlo La Marca, Maria Luisa Della Bona

Abstract:

Newborn screening for Congenital Adrenal Hyperplasia (CAH) relies on quantification of 17α-hydroxyprogesterone using enzyme immunoassays. These assays, in spite of being rapid, readily available and easy to perform, its reliability was found questionable due to lack of selectivity and specificity resulting in large number of false-positives, consequently family anxiety and associated hospitalization costs. To improve specificity of conventional 17α-hydroxyprogesterone screening which may experience false transient elevation in preterm, low birth weight or acutely ill neonates, steroid profiling by LC-MS/MS as a second-tier test was implemented. Unlike the previously applied LC-MS/MS methods, with the disadvantage of requiring a relatively high number of blood drops. Since newborn screening tests are increasing, it is necessary to minimize the sample volume requirement to make the maximum use of blood samples collected on filter paper. The proposed new method requires just one 3.2 mm dried blood spot (DBS) punch. Extraction was done using methanol: water: formic acid (90:10:0.1, v/v/v) containing deuterium labelled internal standards. Extracts were evaporated and reconstituted in 10 % acetone in water. Column switching strategy for on-line sample clean-up was applied to improve the chromatographic run. The first separative step retained the investigated steroids and passed through the majority of high molecular weight impurities. After the valve switching, the investigated steroids are back flushed from the POROS® column onto the analytical column and separated using gradient elution. Found quantitation limits were 5, 10 and 50 nmol/L for 17α-hydroxyprogesterone, androstenedione and cortisol respectively with mean recoveries of between 98.31-103.24 % and intra-/ inter-assay CV% < 10 % except at LLOQ. The method was validated using standard addition calibration and isotope dilution strategies. Reference ranges were determined by analysing samples from 896 infants of various ages at the time of sample collection. The method was also applied on patients with confirmed CAH. Our method represents an attractive combination of low sample volume requirement, minimal sample preparation time without derivatization and quick chromatography (5 min). The three steroid profile and the concentration ratios (17OHP + androstenedione/cortisol) allowed better screening outcomes of CAH reducing false positives, associated costs and anxiety.

Keywords: congenital adrenal hyperplasia (CAH), 17α-hydroxyprogesterone, androstenedione, cortisol, LC-MS/MS

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4001 Nude Cosmetic Water-Rich Compositions for Skin Care and Consumer Emotions

Authors: Emmanuelle Merat, Arnaud Aubert, Sophie Cambos, Francis Vial, Patrick Beau

Abstract:

Basically, consumers are sensitive to many stimuli when applying a cream: brand, packaging and indeed formulation compositions. Many studies demonstrated the influence of some stimuli such as brand, packaging, formula color and odor (e.g. in make-up applications). Those parameters influence perceived quality of the product. The objective of this work is to further investigate the relationship between nude skincare basic compositions with different textures and consumer experience. A tentative final step will be to connect the consumer feelings with key ingredients in the compositions. A new approach was developed to better understand touch-related subjective experience in consumers based on a combination of methods: sensory analysis with ten experts, preference mapping on one hundred female consumers and emotional assessments on thirty consumers (verbal and non-verbal through prosody and gesture monitoring). Finally, a methodology based on ‘sensorial trip’ (after olfactory, haptic and musical stimuli) has been experimented on the most interesting textures with 10 consumers. The results showed more or less impact depending on compositions and also on key ingredients. Three types of formulation particularly attracted the consumer: an aqueous gel, an oil-in-water emulsion, and a patented gel-in-oil formulation type. Regarding these three formulas, the preferences were both revealed through sensory and emotion tests. One was recognized as the most innovative in consumer sensory test whereas the two other formulas were discriminated in emotions evaluation. The positive emotions were highlighted especially in prosody criteria. The non-verbal analysis, which corresponds to the physical parameters of the voice, showed high pitch and amplitude values; linked to positive emotions. Verbatim, verbal content of responses (i.e., ideas, concepts, mental images), confirmed the first conclusion. On the formulas selected for their positive emotions generation, the ‘sensorial trip’ provided complementary information to characterize each emotional profile. In the second step, dedicated to better understand ingredients power, two types of ingredients demonstrated an obvious input on consumer preference: rheology modifiers and emollients. As a conclusion, nude cosmetic compositions with well-chosen textures and ingredients can positively stimulate consumer emotions contributing to capture their preference. For a complete achievement of the study, a global approach (Asia, America territories...) should be developed.

Keywords: sensory, emotion, cosmetic formulations, ingredients' influence

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4000 Importance of Cryptosporidiosis in Dairy Calves

Authors: Mohammad Asadpour

Abstract:

Cryptosporidium spp. is zoonotic pathogens transmissible from a variety of animals to humans and is a considerable public health concern. Calves have been identified in numerous reports as a major source of environmental contamination with this pathogen. Parasite has a different species that are the cases of zoonotic disease in immunodeficient people and neonatal calves. Cryptosporidium oocysts are extremely resistant to chlorine and other physical cases that commonly used in drinking water. Reproduction of resistant oocytes is a way for this monoxenous parasite to remain in the environment. Cryptosporidium parvum is the most important species that has human and cattle genotypes. Cryptosporidium is one of the most important causes of diarrhea in neonatal calves and also, one of the four causes of diarrhea symptoms in pre-weaned calves. Because of the incompetent immune system in calves, Cryptosporidium infection is the cause of a lot of problems in raising farms.

Keywords: Cryptosporidium spp, dairy calves, importance, veterinary medicine

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3999 Analysis of Some Solutions to Protect the Western Tombolo of Giens

Authors: Yves Lacroix, Van Van Than, Didier Léandri, Pierre Liardet

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The tombolo of Giens is located in the town of Hyères (France). We recall the history of coastal erosion, and prominent factors affecting the evolution of the western tombolo. We then discuss the possibility of stabilizing the western tombolo. Our argumentation relies on a coupled model integrating swells, currents, water levels and sediment transport. We present the conclusions of the simulations of various scenarios, including pre-existing propositions from coastal engineering offices. We conclude that beach replenishment seems to be necessary but not sufficient for the stabilization of the beach. Breakwaters reveal effective particularly in the most exposed northern area. Some solutions fulfill conditions so as to be elected as satisfactory. We give a comparative analysis of the efficiency of 14 alternatives for the protection of the tombolo.

Keywords: breakwaters, coupled models, replenishment, silting

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3998 Wildlife Habitat Corridor Mapping in Urban Environments: A GIS-Based Approach Using Preliminary Category Weightings

Authors: Stefan Peters, Phillip Roetman

Abstract:

The global loss of biodiversity is threatening the benefits nature provides to human populations and has become a more pressing issue than climate change and requires immediate attention. While there have been successful global agreements for environmental protection, such as the Montreal Protocol, these are rare, and we cannot rely on them solely. Thus, it is crucial to take national and local actions to support biodiversity. Australia is one of the 17 countries in the world with a high level of biodiversity, and its cities are vital habitats for endangered species, with more of them found in urban areas than in non-urban ones. However, the protection of biodiversity in metropolitan Adelaide has been inadequate, with over 130 species disappearing since European colonization in 1836. In this research project we conceptualized, developed and implemented a framework for wildlife Habitat Hotspots and Habitat Corridor modelling in an urban context using geographic data and GIS modelling and analysis. We used detailed topographic and other geographic data provided by a local council, including spatial and attributive properties of trees, parcels, water features, vegetated areas, roads, verges, traffic, and census data. Weighted factors considered in our raster-based Habitat Hotspot model include parcel size, parcel shape, population density, canopy cover, habitat quality and proximity to habitats and water features. Weighted factors considered in our raster-based Habitat Corridor model include habitat potential (resulting from the Habitat Hotspot model), verge size, road hierarchy, road widths, human density, and presence of remnant indigenous vegetation species. We developed a GIS model, using Python scripting and ArcGIS-Pro Model-Builder, to establish an automated reproducible and adjustable geoprocessing workflow, adaptable to any study area of interest. Our habitat hotspot and corridor modelling framework allow to determine and map existing habitat hotspots and wildlife habitat corridors. Our research had been applied to the study case of Burnside, a local council in Adelaide, Australia, which encompass an area of 30 km2. We applied end-user expertise-based category weightings to refine our models and optimize the use of our habitat map outputs towards informing local strategic decision-making.

Keywords: biodiversity, GIS modeling, habitat hotspot, wildlife corridor

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3997 In situ Stabilization of Arsenic in Soils with Birnessite and Goethite

Authors: Saeed Bagherifam, Trevor Brown, Chris Fellows, Ravi Naidu

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Over the last century, rapid urbanization, industrial emissions, and mining activities have resulted in widespread contamination of the environment by heavy metal(loid)s. Arsenic (As) is a toxic metalloid belonging to group 15 of the periodic table, which occurs naturally at low concentrations in soils and the earth’s crust, although concentrations can be significantly elevated in natural systems as a result of dispersion from anthropogenic sources, e.g., mining activities. Bioavailability is the fraction of a contaminant in soils that is available for uptake by plants, food chains, and humans and therefore presents the greatest risk to terrestrial ecosystems. Numerous attempts have been made to establish in situ and ex-situ technologies of remedial action for remediation of arsenic-contaminated soils. In situ stabilization techniques are based on deactivation or chemical immobilization of metalloid(s) in soil by means of soil amendments, which consequently reduce the bioavailability (for biota) and bioaccessibility (for humans) of metalloids due to the formation of low-solubility products or precipitates. This study investigated the effectiveness of two different types of synthetic manganese and iron oxides (birnessite and goethite) for stabilization of As in a soil spiked with 1000 mg kg⁻¹ of As and treated with 10% dosages of soil amendments. Birnessite was made using HCl and KMnO₄, and goethite was synthesized by the dropwise addition of KOH into Fe(NO₃) solution. The resulting contaminated soils were subjected to a series of chemical extraction studies including sequential extraction (BCR method), single-step extraction with distilled (DI) water, 2M HNO₃ and simplified bioaccessibility extraction tests (SBET) for estimation of bioaccessible fractions of As in two different soil fractions ( < 250 µm and < 2 mm). Concentrations of As in samples were measured using inductively coupled plasma mass spectrometry (ICP-MS). The results showed that soil with birnessite reduced bioaccessibility of As by up to 92% in both soil fractions. Furthermore, the results of single-step extractions revealed that the application of both birnessite and Goethite reduced DI water and HNO₃ extractable amounts of arsenic by 75, 75, 91, and 57%, respectively. Moreover, the results of the sequential extraction studies showed that both birnessite and goethite dramatically reduced the exchangeable fraction of As in soils. However, the amounts of recalcitrant fractions were higher in birnessite, and Goethite amended soils. The results revealed that the application of both birnessite and goethite significantly reduced bioavailability and the exchangeable fraction of As in contaminated soils, and therefore birnessite and Goethite amendments might be considered as promising adsorbents for stabilization and remediation of As contaminated soils.

Keywords: arsenic, bioavailability, in situ stabilisation, metalloid(s) contaminated soils

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3996 Potential Ecological Risk Index of the Northern Egyptian Lagoons, South of Mediterranean Sea, Egypt

Authors: Mohamed El-Bady

Abstract:

The Northern Egyptian Lagoons are (from east to west) Bardawil Lagoon, Manzala Lagoon, Burullus Lagoon, Edku Lagoons and Mariute Lagoon. These lagoons have been received the bulk of drainage water from the lands of Delta and from the other coastal areas. Where, the heavy metals can occur in Lagoons environments through a variety of sources, including industries, wastewaters and domestic effluents. The potential ecological risk index (RI) calculation of the bottom sediments of the northern lagoons depends on contamination factor (CF), potential ecological risk factor and proposed toxic response factor (Tr). Each lagoon with special indices according to its conditions.

Keywords: Northern Lagoons, Nile Delta, ecological risk index, contamination factor

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3995 GAC Adsorption Modelling of Metsulfuron Methyl from Water

Authors: Nathaporn Areerachakul

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In this study, the adsorption capacity of GAC with metsulfuron methyl was evaluated by using adsorption equilibrium and a fixed bed. Mathematical modelling was also used to simulate the GAC adsorption behavior. Adsorption equilibrium experiment of GAC was conducted using a constant concentration of metsulfuron methyl of 10 mg/L. The purpose of this study was to find the single component equilibrium concentration of herbicide. The adsorption behavior was simulated using the Langmuir, Freundlich, and Sips isotherm. The Sips isotherm fitted the experimental data reasonably well with an error of 6.6 % compared with 15.72 % and 7.07% for the Langmuir isotherm and Freudrich isotherm. Modelling using GAC adsorption theory could not replicate the experimental results in fixed bed column of 10 and 15 cm bed depths after a period more than 10 days of operation. This phenomenon is attributed to the formation of micro-organism (BAC) on the surface of GAC in addition to GAC alone.

Keywords: isotherm, adsorption equilibrium, GAC, metsulfuron methyl

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3994 Theoretical Study of Gas Adsorption in Zirconium Clusters

Authors: Rasha Al-Saedi, Anthony Meijer

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The progress of new porous materials has increased rapidly over the past decade for use in applications such as catalysis, gas storage and removal of environmentally unfriendly species due to their high surface area and high thermal stability. In this work, a theoretical study of the zirconium-based metal organic framework (MOFs) were examined in order to determine their potential for gas adsorption of various guest molecules: CO2, N2, CH4 and H2. The zirconium cluster consists of an inner Zr6O4(OH)4 core in which the triangular faces of the Zr6- octahedron are alternatively capped by O and OH groups which bound to nine formate groups and three benzoate groups linkers. General formula is [Zr(μ-O)4(μ-OH)4(HCOO)9((phyO2C)3X))] where X= CH2OH, CH2NH2, CH2CONH2, n(NH2); (n = 1-3). Three types of adsorption sites on the Zr metal center have been studied, named according to capped chemical groups as the ‘−O site’; the H of (μ-OH) site removed and added to (μ-O) site, ‘–OH site’; (μ-OH) site removed, the ‘void site’ where H2O molecule removed; (μ-OH) from one site and H from other (μ-OH) site, in addition to no defect versions. A series of investigations have been performed aiming to address this important issue. First, density functional theory DFT-B3LYP method with 6-311G(d,p) basis set was employed using Gaussian 09 package in order to evaluate the gas adsorption performance of missing-linker defects in zirconium cluster. Next, study the gas adsorption behaviour on different functionalised zirconium clusters. Those functional groups as mentioned above include: amines, alcohol, amide, in comparison with non-substitution clusters. Then, dispersion-corrected density functional theory (DFT-D) calculations were performed to further understand the enhanced gas binding on zirconium clusters. Finally, study the water effect on CO2 and N2 adsorption. The small functionalized Zr clusters were found to result in good CO2 adsorption over N2, CH4, and H2 due to the quadrupole moment of CO2 while N2, CH4 and H2 weakly polar or non-polar. The adsorption efficiency was determined using the dispersion method where the adsorption binding improved as most of the interactions, for example, van der Waals interactions are missing with the conventional DFT method. The calculated gas binding strengths on the no defect site are higher than those on the −O site, −OH site and the void site, this difference is especially notable for CO2. It has been stated that the enhanced affinity of CO2 of no defect versions is most likely due to the electrostatic interactions between the negatively charged O of CO2 and the positively charged H of (μ-OH) metal site. The uptake of the gas molecule does not enhance in presence of water as the latter binds to Zr clusters more strongly than gas species which attributed to the competition on adsorption sites.

Keywords: density functional theory, gas adsorption, metal- organic frameworks, molecular simulation, porous materials, theoretical chemistry

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