Search results for: carbon nano tubes

Authors: Ling-Ling E, Lin Feng, Hong-Chen Liu, Dong-Sheng Wang, Zhanping Shi, Juncheng Wang, Wei Luo, Yan Lv

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The objective of this study was to compare the effects of the two calcium phosphate composite scaffolds on the attachment, proliferation and osteogenic differentiation of rabbit dental pulp stem cells (DPSCs). One nano-hydroxyapatite/collagen/poly (L-lactide) (nHAC/PLA), imitating the composition and the micro-structure characteristics of the natural bone, was made by Beijing Allgens Medical Science & Technology Co., Ltd. (China). The other beta-tricalcium phosphate (β-TCP), being fully interoperability globular pore structure, was provided by Shanghai Bio-lu Biomaterials Co, Ltd. (China). We compared the absorption water rate and the protein adsorption rate of two scaffolds and the characterization of DPSCs cultured on the culture plate and both scaffolds under osteogenic differentiation media (ODM) treatment. The constructs were then implanted subcutaneously into the back of severe combined immunodeficient (SCID) mice for 8 and 12 weeks to compare their bone formation capacity. The results showed that the ODM-treated DPSCs expressed osteocalcin (OCN), bone sialoprotein (BSP), type I collagen (COLI) and osteopontin (OPN) by immunofluorescence staining. Positive alkaline phosphatase (ALP) staining, calcium deposition and calcium nodules were also observed on the ODM-treated DPSCs. The nHAC/PLA had significantly higher absorption water rate and protein adsorption rate than ß-TCP. The initial attachment of DPSCs seeded onto nHAC/PLA was significantly higher than that onto ß-TCP; and the proliferation rate of the cells was significantly higher than that of ß-TCP on 1, 3 and 7 days of cell culture. DPSCs+ß-TCP had significantly higher ALP activity, calcium/phosphorus content and mineral formation than DPSCs+nHAC/PLA. When implanted into the back of SCID mice, nHAC/PLA alone had no new bone formation, newly formed mature bone and osteoid were only observed in β-TCP alone, DPSCs+nHAC/PLA and DPSCs+β-TCP, and this three groups displayed increased bone formation over the 12-week period. The percentage of total bone formation area had no difference between DPSCs+β-TCP and DPSCs+nHAC/PLA at each time point，but the percentage of mature bone formation area of DPSCs+β-TCP was significantly higher than that of DPSCs+nHAC/PLA. Our results demonstrated that the DPSCs on nHAC/PLA had a better proliferation and that the DPSCs on β-TCP had a more mineralization in vitro, much more newly formed mature bones in vivo were presented in DPSCs+β-TCP group. These findings have provided a further knowledge that scaffold architecture has a different influence on the attachment, proliferation and differentiation of cells. This study may provide insight into the clinical periodontal bone tissue repair with DPSCs+β-TCP construct.

Keywords: dental pulp stem cells, nano-hydroxyapatite/collagen/poly(L-lactide), beta-tricalcium phosphate, periodontal tissue engineering, bone regeneration

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Authors: João Costa, Francisco Albuquerque, Ricardo J. Santos, Madalena M. Dias, José Carlos B. Lopes, Marcelo Costa

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Nowadays, it is well recognized that carbon dioxide emissions, together with other greenhouse gases, are responsible for the dramatic climate changes that have been occurring over the past decades. Gas hydrates are currently seen as a promising and disruptive set of materials that can be used as a basis for developing new technologies for CO₂ capture and storage. Its potential as a clean and safe pathway for CCS is tremendous since it requires only water and gas to be mixed under favorable temperatures and mild high pressures. However, the hydrates formation process is highly exothermic; it releases about 2 MJ per kilogram of CO₂, and it only occurs in a narrow window of operational temperatures (0 - 10 °C) and pressures (15 to 40 bar). Efficient continuous hydrate production at a specific temperature range necessitates high heat transfer rates in mixing processes. Past technologies often struggled to meet this requirement, resulting in low productivity or extended mixing/contact times due to inadequate heat transfer rates, which consistently posed a limitation. Consequently, there is a need for more effective continuous hydrate production technologies in industrial applications. In this work, a network mixing continuous production technology has been shown to be viable for producing CO₂ hydrates. The structured mixer used throughout this work consists of a network of unit cells comprising mixing chambers interconnected by transport channels. These mixing features result in enhanced heat and mass transfer rates and high interfacial surface area. The mixer capacity emerges from the fact that, under proper hydrodynamic conditions, the flow inside the mixing chambers becomes fully chaotic and self-sustained oscillatory flow, inducing intense local laminar mixing. The device presents specific heat transfer rates ranging from 107 to 108 W⋅m⁻³⋅K⁻¹. A laboratory scale pilot installation was built using a device capable of continuously capturing 1 kg⋅h⁻¹ of CO₂, in an aqueous slurry of up to 20% in mass. The strong mixing intensity has proven to be sufficient to enhance dissolution and initiate hydrate crystallization without the need for external seeding mechanisms and to achieve, at the device outlet, conversions of 99% in CO₂. CO₂ dissolution experiments revealed that the overall liquid mass transfer coefficient is orders of magnitude larger than in similar devices with the same purpose, ranging from 1 000 to 12 000 h⁻¹. The present technology has shown itself to be capable of continuously producing CO₂ hydrates. Furthermore, the modular characteristics of the technology, where scalability is straightforward, underline the potential development of a modular hydrate-based CO₂ capture process for large-scale applications.

Keywords: network, mixing, hydrates, continuous process, carbon dioxide

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Authors: Zahreddine Hafsi, Manoranjan Mishra , Sami Elaoud

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Ensuring the maximum recovery rate of oil from reservoir rocks is a challenging task that requires preliminary numerical analysis of different techniques used to enhance the recovery process. After conventional oil recovery processes and in order to retrieve oil left behind after the primary recovery phase, water flooding in one of several techniques used for enhanced oil recovery (EOR). In this research work, EOR via water flooding is numerically modeled, and hydrodynamic instabilities resulted from immiscible oil-water flow in reservoir rocks are investigated. An oil reservoir is a porous medium consisted of many fractures of tiny dimensions. For modeling purposes, the oil reservoir is considered as a collection of capillary tubes which provides useful insights into how fluids behave in the reservoir pore spaces. Equations governing oil-water flow in oil reservoir rocks are developed and numerically solved following a finite element scheme. Numerical results are obtained using Comsol Multiphysics software. The two phase Darcy module of COMSOL Multiphysics allows modelling the imbibition process by the injection of water (as wetting phase) into an oil reservoir. Van Genuchten, Brooks Corey and Levrett models were considered as retention models and obtained flow configurations are compared, and the governing parameters are discussed. For the considered retention models it was found that onset of instabilities viz. fingering phenomenon is highly dependent on the capillary pressure as well as the boundary conditions, i.e., the inlet pressure and the injection velocity.

Keywords: capillary pressure, EOR process, immiscible flow, numerical modelling

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Authors: Tejaswi Agarwal, Amritansh Agarwal

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Forest ecosystem plays very important role in the global carbon cycle. It stores about 80% of all above ground and 40% of all below ground terrestrial organic carbon. There is much interest in the extent of tropical forests and their rates of deforestation for two reasons: greenhouse gas contributions and the impact of profoundly negative biodiversity. Deforestation has many ecological, social and economic consequences, one of which is the loss of biological diversity. The rapid deployment of remote sensing (RS) satellites and development of RS analysis techniques in the past three decades have provided a reliable, effective, and practical way to characterize terrestrial ecosystem properties. Global estimates of tropical deforestation vary widely and range from 50,000 to 170,000km2 /yr Recent FAO tropical deforestation estimates for 1990–1995 cite 116,756km2 / yr globally. Remote Sensing can prove to be a very useful tool in monitoring of forests and associated deforestation to a sufficient level of accuracy without the need of physically surveying the forest areas as many of them are physically inaccessible. The methodology for the assessment of forest cover using digital image processing (ERDAS) has been followed. The satellite data for the study was procured from Indian institute of remote Sensing (IIRS), Dehradoon in the digital format. While procuring the satellite data, care was taken to ensure that the data was cloud free and did not belong to dry and leafless season. The Normalized Difference Vegetation Index (NDVI) has been used as a numerical indicator of the reduction in ground biomass. NDVI = (near I.R - Red)/ (near I.R + Red). After calculating the NDVI variations and associated mean, we have analysed the change in ground biomass. Through this paper, we have tried to indicate the rate of deforestation over a given period of time by comparing the forest cover at different time intervals. With the help of remote sensing and GIS techniques, it is clearly shown that the total forest cover is continuously degrading and transforming into various land use/land cover category.

Keywords: remote sensing, deforestation, supervised classification, NDVI, change detection

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Authors: Mark Joseph Quinto, Roan Beronilla, Guiller Damian, Eliza Camaso, Ronaldo Alberto

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Forest inventories are essential to assess the composition, structure and distribution of forest vegetation that can be used as baseline information for management decisions. Classical forest inventory is labor intensive and time-consuming and sometimes even dangerous. The use of Light Detection and Ranging (LiDAR) in forest inventory would improve and overcome these restrictions. This study was conducted to determine the possibility of using LiDAR derived data in extracting high accuracy forest biophysical parameters and as a non-destructive method for forest status analysis of San Manual, Pangasinan. Forest resources extraction was carried out using LAS tools, GIS, Envi and .bat scripts with the available LiDAR data. The process includes the generation of derivatives such as Digital Terrain Model (DTM), Canopy Height Model (CHM) and Canopy Cover Model (CCM) in .bat scripts followed by the generation of 17 composite bands to be used in the extraction of forest classification covers using ENVI 4.8 and GIS software. The Diameter in Breast Height (DBH), Above Ground Biomass (AGB) and Carbon Stock (CS) were estimated for each classified forest cover and Tree Count Extraction was carried out using GIS. Subsequently, field validation was conducted for accuracy assessment. Results showed that the forest of San Manuel has 73% Forest Cover, which is relatively much higher as compared to the 10% canopy cover requirement. On the extracted canopy height, 80% of the tree’s height ranges from 12 m to 17 m. CS of the three forest covers based on the AGB were: 20819.59 kg/20x20 m for closed broadleaf, 8609.82 kg/20x20 m for broadleaf plantation and 15545.57 kg/20x20m for open broadleaf. Average tree counts for the tree forest plantation was 413 trees/ha. As such, the forest of San Manuel has high percent forest cover and high CS.

Keywords: carbon stock, forest inventory, LiDAR, tree count

Procedia PDF Downloads 378

Authors: Amritansh Agarwal, Tejaswi Agarwal

Abstract:

Forest ecosystem plays very important role in the global carbon cycle. It stores about 80% of all above ground and 40% of all below ground terrestrial organic carbon. There is much interest in the extent of tropical forests and their rates of deforestation for two reasons: greenhouse gas contributions and the impact of profoundly negative biodiversity. Deforestation has many ecological, social and economic consequences, one of which is the loss of biological diversity. The rapid deployment of remote sensing (RS) satellites and development of RS analysis techniques in the past three decades have provided a reliable, effective, and practical way to characterize terrestrial ecosystem properties. Global estimates of tropical deforestation vary widely and range from 50,000 to 170,000 km2 /yr Recent FAO tropical deforestation estimates for 1990–1995 cite 116,756km2 / yr globally. Remote Sensing can prove to be a very useful tool in monitoring of forests and associated deforestation to a sufficient level of accuracy without the need of physically surveying the forest areas as many of them are physically inaccessible. The methodology for the assessment of forest cover using digital image processing (ERDAS) has been followed. The satellite data for the study was procured from USGS website in the digital format. While procuring the satellite data, care was taken to ensure that the data was cloud and aerosol free by making using of FLAASH atmospheric correction technique. The Normalized Difference Vegetation Index (NDVI) has been used as a numerical indicator of the reduction in ground biomass. NDVI = (near I.R - Red)/ (near I.R + Red). After calculating the NDVI variations and associated mean we have analysed the change in ground biomass. Through this paper we have tried to indicate the rate of deforestation over a given period of time by comparing the forest cover at different time intervals. With the help of remote sensing and GIS techniques it is clearly shows that the total forest cover is continuously degrading and transforming into various land use/land cover category.

Keywords: remote sensing, deforestation, supervised classification, NDVI change detection

Procedia PDF Downloads 395

Authors: Wen-Chyan Tsai, Syed S. H. Rizvi

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Organic solvent residues are always associated with liposomes produced by the traditional techniques like the thin film hydration and reverse phase evaporation methods, which limit the applications of these vesicles in the pharmaceutical, food and cosmetic industries. Our objective was to develop a novel and benign process of liposomal microencapsulation by using supercritical carbon dioxide (SC-CO2) as the sole phospholipid-dissolving medium and a green substitute for organic solvents. This process consists of supercritical fluid extraction followed by rapid expansion via a nozzle and automatic cargo suction. Lecithin and cholesterol mixed in 10:1 mass ratio were dissolved in SC-CO2 at 20 ± 0.5 MPa and 60 oC. After at least two hours of equilibrium, the lecithin/cholesterol-laden SC-CO2 was passed through a 1000-micron nozzle and immediately mixed with the cargo solution to form liposomes. Liposomal micro-encapsulation was conducted at three pressures (8.27, 12.41, 16.55 MPa), three temperatures (75, 83 and 90 oC) and two flow rates (0.25 ml/sec and 0.5 ml/sec). Liposome size, zeta potential and encapsulation efficiency were characterized as functions of the operating parameters. The average liposomal size varied from 400-500 nm to 1000-1200 nm when the pressure was increased from 8.27 to 16.55 MPa. At 12.41 MPa, 90 oC and 0.25 ml per second of 0.2 M glucose cargo loading rate, the highest encapsulation efficiency of 31.65 % was achieved. Under a confocal laser scanning microscope, large unilamellar vesicles and multivesicular vesicles were observed to make up a majority of the liposomal emulsion. This new approach is a rapid and continuous process for bulk production of liposomes using a green solvent. Based on the results to date, it is feasible to apply this technique to encapsulate hydrophilic compounds inside the aqueous core as well as lipophilic compounds in the phospholipid bilayers of the liposomes for controlled release, solubility improvement and targeted therapy of bioactive compounds.

Keywords: liposome, micro encapsulation, supercritical carbon dioxide, non-toxic process

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Authors: Marcin Zielinski, Marcin Debowski, Paulina Rusanowska, Magda Dudek

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As a result of sonification, the destruction of complex biomass structures results in an increase in the biogas yield from the conditioned material. First, the amount of organic matter released into the solution due to disintegration was determined. This parameter was determined by changes in the carbon content in liquid phase of the conditioned substrate. The amount of carbon in the liquid phase increased with the prolongation of the sonication time to 16 min. Further increase in the duration of sonication did not cause a statistically significant increase in the amount of organic carbon in the liquid phase. The disintegrated material was then used for respirometric measurements for determination of the impact of the conditioning process used on methane fermentation effectiveness. The relationship between the amount of energy introduced into the lignocellulosic substrate and the amount of biogas produced has been demonstrated. Statistically significant increase in the amount of biogas was observed until sonication of 16 min. Further increase in energy in the conditioning process did not significantly increase the production of biogas from the treated substrate. The biogas production from the conditioned substrate was 17% higher than from the reference biomass at that time. The ultrasonic disintegration method did not significantly affect the observed biogas composition. In all series, the methane content in the produced biogas from the conditioned substrate was similar to that obtained with the raw substrate sample (51.1%). Another method of substrate conditioning was hydrothermal depolymerization. This method consists in application of increased temperature and pressure to substrate. These phenomena destroy the structure of the processed material, the release of organic compounds to the solution, which should lead to increase the amount of produced biogas from such treated biomass. The hydrothermal depolymerization was conducted using an innovative microwave heating method. Control measurements were performed using conventional heating. The obtained results indicate the relationship between depolymerization temperature and the amount of biogas. Statistically significant value of the biogas production coefficients increased as the depolymerization temperature increased to 150°C. Further raising the depolymerization temperature to 180°C did not significantly increase the amount of produced biogas in the respirometric tests. As a result of the hydrothermal depolymerization obtained using microwave at 150°C for 20 min, the rate of biogas production from the Sida silage was 780 L/kg VS, which accounted for nearly 50% increase compared to 370 L/kg VS obtained from the same silage but not depolymerised. The study showed that by microwave heating it is possible to effectively depolymerized substrate. Significant differences occurred especially in the temperature range of 130-150ºC. The pre-treatment of Sida hermaphrodita silage (biogas substrate) did not significantly affect the quality of the biogas produced. The methane concentration was about 51.5% on average. The study was carried out in the framework of the project under program BIOSTRATEG funded by the National Centre for Research and Development No. 1/270745/2/NCBR/2015 'Dietary, power, and economic potential of Sida hermaphrodita cultivation on fallow land'.

Keywords: disintegration, biogas, methane fermentation, Virginia fanpetals, biomass

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Authors: A. A. Gadgeel, S. T. Mhaske

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Hexadecyltrimethylammonium bromide (HTAB) modified nano silica were used as pore stabilizer for the preparation of interconnected macroporous copolymer foam of glycidyl methacrylate (GMA), divinylbenzene (DVB) and tert-butyl acrylate (BA). The polymerization of air infused aqueous foam is carried out through free radical thermal initiator. The porosity of the polymerized foam depends on the concentration of HTAB used to control the hydrophobic and hydrophilic behavior of silica nanoparticle. Modified silica particle results to form closed cell foam with 74% of porosity for 60% of air infusion during aqueous foaming. The preliminary structure of microfoam was observed through optical microscopy, whereas for a better understanding of morphology SEM was used. The proposed route is an eco-friendly route for synthesizing polymeric microporous polymer as compared to other chemical and additive-based routes available.

Keywords: air-infused, interconnected microporous, porosity, aqueous foam

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Authors: Antònio Inês, Davide Silva, Filipa Carvalho, Luís Filipe-Riberiro, Fernando M. Nunes, Luís Abrunhosa, Fernanda Cosme

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The presence of mycotoxins in foodstuff is a matter of concern for food safety. Mycotoxins are toxic secondary metabolites produced by certain molds, being ochratoxin A (OTA) one of the most relevant. Wines can also be contaminated with these toxicants. Several authors have demonstrated the presence of mycotoxins in wine, especially ochratoxin A. Its chemical structure is a dihydro-isocoumarin connected at the 7-carboxy group to a molecule of L-β-phenylalanine via an amide bond. As these toxicants can never be completely removed from the food chain, many countries have defined levels in food in order to attend health concerns. OTA contamination of wines might be a risk to consumer health, thus requiring treatments to achieve acceptable standards for human consumption. The maximum acceptable level of OTA in wines is 2.0 μg/kg according to the Commission regulation No. 1881/2006. Therefore, the aim of this work was to reduce OTA to safer levels using different fining agents, as well as their impact on white wine physicochemical characteristics. To evaluate their efficiency, 11 commercial fining agents (mineral, synthetic, animal and vegetable proteins) were used to get new approaches on OTA removal from white wine. Trials (including a control without addition of a fining agent) were performed in white wine artificially supplemented with OTA (10 µg/L). OTA analyses were performed after wine fining. Wine was centrifuged at 4000 rpm for 10 min and 1 mL of the supernatant was collected and added of an equal volume of acetonitrile/methanol/acetic acid (78:20:2 v/v/v). Also, the solid fractions obtained after fining, were centrifuged (4000 rpm, 15 min), the resulting supernatant discarded, and the pellet extracted with 1 mL of the above solution and 1 mL of H2O. OTA analysis was performed by HPLC with fluorescence detection. The most effective fining agent in removing OTA (80%) from white wine was a commercial formulation that contains gelatin, bentonite and activated carbon. Removals between 10-30% were obtained with potassium caseinate, yeast cell walls and pea protein. With bentonites, carboxymethylcellulose, polyvinylpolypyrrolidone and chitosan no considerable OTA removal was verified. Following, the effectiveness of seven commercial activated carbons was also evaluated and compared with the commercial formulation that contains gelatin, bentonite and activated carbon. The different activated carbons were applied at the concentration recommended by the manufacturer in order to evaluate their efficiency in reducing OTA levels. Trial and OTA analysis were performed as explained previously. The results showed that in white wine all activated carbons except one reduced 100% of OTA. The commercial formulation that contains gelatin, bentonite and activated carbon reduced only 73% of OTA concentration. These results may provide useful information for winemakers, namely for the selection of the most appropriate oenological product for OTA removal, reducing wine toxicity and simultaneously enhancing food safety and wine quality.

Keywords: wine, ota removal, food safety, fining

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Authors: Weitao Zhou, Qing Wang, Jianxin He, Shizhong Cui

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Mesoporous Tussah silk fibroin (TSF) spheres were fabricated via the self-assembly of TSF molecules in aqueous solutions. The results showed that TSF particles were approximately three-dimensional spheres with the diameter ranging from 500nm to 6μm without adherence. More importantly, the surface morphology is mesoporous structure with nano-pores of 20nm - 200nm in size. Fourier transform infrared (FT-IR) and X-ray diffraction (XRD) studies demonstrated that mesoporous TSF spheres mainly contained beta-sheet conformation (44.1 %) as well as slight amounts of random coil (13.2 %). Drug release test was performed with 5-fluorouracil (5-Fu) as a model drug and the result indicated the mesoporous TSF microspheres had a good capacity of sustained drug release. It is expected that these stable and high-crystallinity mesoporous TSF sphere produced without organic solvents, which have significantly improved drug release properties, is a very promising material for controlled gene medicines delivery.

Keywords: Tussah silk fibroin, porous materials, microsphere, drug release

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Authors: Joana Margarida Bôto, Belmira Neto, Vera Miguéis, Manuela Meireles, Ada Rocha

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The Mediterranean diet has been recognized as a sustainable model of living with benefits for the environment and human health. However, a complete assessment of its sustainability, encompassing all dimensions and aspects, to our best knowledge, has not yet been realized. This systematic literature review aimed to fill this gap by identifying and describing the indicators used to assess the sustainability of the Mediterranean diet, looking at several dimensions, and presenting the results from their application. The Preferred Reporting Items for Systematic reviews and Meta-Analyses (PRISMA) guidelines methodology was used, and searches were conducted in PubMed, Scopus, Web of Science, and GreenFile. There were identified thirty-two articles evaluating the sustainability of the Mediterranean diet. The environmental impact was quantified in twenty-five of these studies, the nutritional quality was evaluated in seven studies, and the daily cost of the diet was assessed in twelve studies. A total of thirty-three indicators were identified and separated by four dimensions of sustainability, specifically, the environmental dimension (ten indicators, namely carbon, water, and ecological footprint), the nutritional dimension (eight indicators, namely Health score and Nutrient Rich Food Index), the economic dimension (one indicator, the dietary cost), the sociocultural dimension (six indicators – with no results). Only eight of the studies used combined indicators. The Mediterranean diet was considered in all articles as a sustainable dietary pattern with a lower impact than Western diets. The carbon footprint ranged between 0.9 and 6.88 kg CO₂/d per capita, the water footprint between 600 and 5280 m³/d per capita, and the ecological footprint between 2.8 and 53.42 m²/d per capita. The nutritional quality was high, obtaining 122 points using the Health score and 12.95 to 90.6 points using the Nutrient Rich Food Index. The cost of the Mediterranean diet did not significantly differ from other diets and varied between 3.33 and 14.42€/d per capita. A diverse approach to evaluating the sustainability of the Mediterranean diet was found.

Keywords: Mediterranean diet, sustainability, environmental indicators, nutritional indicators

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Authors: Hamda M. Al-Ali

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From addressing fundamental questions about the history of the solar system to exploring other planets for any signs of life have always been the core of human space exploration. This triggered humans to explore whether other planets such as Mars could support human life on them. Therefore, many planned space missions to other planets have been designed and conducted to examine the feasibility of human survival on them. However, space missions are expensive and consume a large number of various resources to be successful. To overcome these problems, material efficiency shall be maximized through the use of reusable launch vehicles (RLV) rather than disposable and expendable ones. Material efficiency is defined as a way to achieve service requirements using fewer materials to reduce CO2 emissions from industrial processes. Materials such as aluminum-lithium alloys, steel, Kevlar, and reinforced carbon-carbon composites used in the manufacturing of spacecrafts could be reused in closed-loop cycles directly or by adding a protective coat. Material efficiency is a fundamental principle of a circular economy. The circular economy aims to cutback waste and reduce pollution through maximizing material efficiency so that businesses can succeed and endure. Five strategies have been proposed to improve material efficiency in the space industry, which includes waste minimization, introduce Key Performance Indicators (KPIs) to measure material efficiency, and introduce policies and legislations to improve material efficiency in the space sector. Another strategy to boost material efficiency is through maximizing resource and energy efficiency through material reusability. Furthermore, the environmental effects associated with the rapid growth in the number of space missions include black carbon emissions that lead to climate change. The levels of emissions must be tracked and tackled to ensure the safe utilization of space in the future. The aim of this research paper is to examine and suggest effective methods used to improve material efficiency in space missions so that space and Earth become more environmentally and economically sustainable. The objectives used to fulfill this aim are to identify the materials used in space missions that are suitable to be reused in closed-loop cycles considering material efficiency indicators and circular economy concepts. An explanation of how spacecraft materials could be re-used as well as propose strategies to maximize material efficiency in order to make RLVs possible so that access to space becomes affordable and reliable is provided. Also, the economic viability of the RLVs is examined to show the extent to which the use of RLVs has on the reduction of space mission costs. The environmental and economic implications of the increase in the number of space missions as a result of the use of RLVs are also discussed. These research questions are studied through detailed critical analysis of the literature, such as published reports, books, scientific articles, and journals. A combination of keywords such as material efficiency, circular economy, RLVs, and spacecraft materials were used to search for appropriate literature.

Keywords: access to space, circular economy, material efficiency, reusable launch vehicles, spacecraft materials

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Authors: Jinhoa Lee

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The relationships between environmental quality, energy use and economic output have created growing attention over the past decades among researchers and policy makers. Focusing on the empirical aspects of the role of CO2 emissions and energy use in affecting the economic output, this paper is an effort to fulfill the gap in a comprehensive case study at a country level using modern econometric techniques. To achieve the goal, this country-specific study examines the short-run and long-run relationships among energy consumption (using disaggregated energy sources: crude oil, coal, natural gas, electricity), carbon dioxide (CO2) emissions and gross domestic product (GDP) for Israel using time series analysis from the year 1980-2010. To investigate the relationships between the variables, this paper employs the Phillips–Perron (PP) test for stationarity, Johansen maximum likelihood method for cointegration and a Vector Error Correction Model (VECM) for both short- and long-run causality among the research variables for the sample. The long-run equilibrium in the VECM suggests significant positive impacts of coal and natural gas consumptions on GDP in Israel. In the short run, GDP positively affects coal consumption. While there exists a positive unidirectional causality running from coal consumption to consumption of petroleum products and the direct combustion of crude oil, there exists a negative unidirectional causality running from natural gas consumption to consumption of petroleum products and the direct combustion of crude oil in the short run. Overall, the results support arguments that there are relationships among environmental quality, energy use and economic output but the associations can to be differed by the sources of energy in the case of Israel over of period 1980-2010.

Keywords: CO2 emissions, energy consumption, GDP, Israel, time series analysis

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Authors: Ozlem Temiz Arpaci, Meryem Tasci, Hakan Goker

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Benzimidazole, a structural isostere of indol and purine nuclei that can interact with biopolymers, can be identified as master key. So that benzimidazole compounds are important fragments in medicinal chemistry because of their wide range of biological activities including antimicrobial activity. We planned to synthesize some benzimidazole compounds for developing new antimicrobial drug candidates. In this study, we put some heterocyclic rings on second position and an amidine group on the fifth position of benzimidazole ring and synthesized them using a multiple step procedure. For the synthesis of the compounds, as the first step, 4-chloro-3-nitrobenzonitrile was reacted with cyclohexylamine in dimethyl formamide. Imidate esters (compound 2) were then prepared with absolute ethanol saturated with dry HCl gas. These imidate esters which were not too stable were converted to compound 3 by passing ammonia gas through ethanol. At the Pd / C catalyst, the nitro group is reduced to the amine group (compound 4). Finally, various aldehyde derivatives were reacted with sodium metabisulfite addition products to give compound 5-20. Melting points were determined on a Buchi B-540 melting point apparatus in open capillary tubes and are uncorrected. Elemental analyses were done a Leco CHNS 932 elemental analyzer. 1H-NMR and 13C-NMR spectra were recorded on a Varian Mercury 400 MHz spectrometer using DMSO-d6. Mass spectra were acquired on a Waters Micromass ZQ using the ESI(+) method. The structures of them were supported by spectral data. The 1H-NMR, 13C NMR and mass spectra and elemental analysis results agree with those of the proposed structures. Antimicrobial activity studies of the synthesized compounds are under the investigation.

Keywords: benzimidazoles, synthesis, structure elucidation, antimicrobial

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Authors: Rainer Goetz, Zahra Ahaliabadeh, Princess S. Llanos, Aliaksandr S. Bandarenka, Tanja Kallio

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In order to understand the electrochemistry of all-solid-state batteries (ASSBs), the use of electrochemical equivalent circuits with a physical meaning is essential. A model battery is needed whose characterization is independent of the influence of the complex battery assembly. Lithium-Ion Conducting Glass-Ceramic (LICGC), a model solid electrolyte, is chosen for its stability in the air, but on the other hand, it is also well-known for its instability against metallic lithium upon direct contact. Hence, as a first step towards a model ASSB, the interface between lithium and the solid electrolyte (SE) is stabilized with thin (5 nm and 10 nm) coatings of titanium oxide (TO) and lithium titanium oxide (LTO). Impedance data shows that both materials are able to protect the SE surface from rapid degradation due to reducing lithium and, therefore, can serve as a protective interlayer on the anode side of a model ASSB.

Keywords: all-solid-state battery, lithium anode, solid electrolytes, interlayers

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Authors: Mahsa Fathollahzadeh

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The quick advancement of nanotechnology necessitates the creation of innovative theoretical approaches to elucidate complex experimental findings and forecast novel capabilities of nanodevices. Therefore, over the past ten years, a difficult task in quantum chemistry has been comprehending electron and spin transport in molecular devices. This thorough evaluation presents a comprehensive overview of current research and its status in the field of molecular electronics, emphasizing the theoretical applications to various device types and including a brief introduction to theoretical methods and their practical implementation plan. The subject matter includes a variety of molecular mechanisms like molecular cables, diodes, transistors, electrical and visual switches, nano detectors, magnetic valve gadgets, inverse electrical resistance gadgets, and electron tunneling exploration. The text discusses both the constraints of the method presented and the potential strategies to address them, with a total of 183 references.

Keywords: chemistry, nanotechnology, quantum, molecule, spin

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Authors: Mahboobeh Hemmati, Tahar Messadi, Hongmei Gu

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Today, life cycle assessment (LCA) is a leading method in mitigating the environmental impacts emerging from the building sector. In this paper, LCA is used to quantify the Green House Gas (GHG) emissions during the construction phase of the largest mass timber residential structure in the United States, Adohi Hall. This building is a 200,000 square foot 708-bed complex located on the campus of the University of Arkansas. The energy used for buildings’ operation is the most dominant source of emissions in the building industry. Lately, however, the efforts were successful at increasing the efficiency of building operation in terms of emissions. As a result, the attention is now shifted to the embodied carbon, which is more noticeable in the building life cycle. Unfortunately, most of the studies have, however, focused on the manufacturing stage, and only a few have addressed to date the construction process. Specifically, less data is available about environmental impacts associated with the construction of mass timber. This study presents, therefore, an assessment of the environmental impact of the construction processes based on the real and newly built mass timber building mentioned above. The system boundary of this study covers modules A4 and A5 based on building LCA standard EN 15978. Module A4 includes material and equipment transportation. Module A5 covers the construction and installation process. This research evolves through 2 stages: first, to quantify materials and equipment deployed in the building, and second, to determine the embodied carbon associated with running equipment for construction materials, both transported to, and installed on, the site where the edifice is built. The Global Warming Potential (GWP) of the building is the primary metric considered in this research. The outcomes of this study bring to the front a better understanding of hotspots in terms of emission during the construction process. Moreover, the comparative analysis of the mass timber construction process with that of a theoretically similar steel building will enable an effective assessment of the environmental efficiency of mass timber.

Keywords: construction process, GWP, LCA, mass timber

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Authors: Gurcan A. B., Baker T. N.

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Due to economic and environmental requirements, it is becoming increasingly important to reduce vehicle weight. The first approach consisted in using light materials with high thermal conductivity, such as aluminium alloys. This choice allowed significant mass reduction and lower temperature but required recourse to ventilated discs. Among aluminium alloys, Al 6xxx series alloys enjoy the highest strength-to-weight ratio and, therefore, have found wide applications in the automobile and aerospace industries. However, these alloys lose their high strength rapidly when they are exposed to elevated temperatures. This rapid decline in the strength is directly related to the coarsening of very fine precipitates which are then not as effective in obstructing the dislocations. The incorporation of micro-scale and nano-scale particulates in aluminium systems can greatly enhance their mechanical characteristics.

Keywords: mechanical and tribological behaviour, scanning electron microscope, optical test, mechanical properties test, experimental test

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Authors: Onkar Nath Verma, Nitish Kumar Singh, Raghvendra, Pravin Kumar, Prabhakar Singh

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The perovskite type electrolyte material LaAlO3 was prepared by solution based auto-combustion method using Al (NO3)3.6H2O, La2O3 with dilute nitrate acid (HNO3) as precursors and citric acid (C6H8O7.H2O) as a fuel. The synthesis protocol gave an easy processing of the LaAlO3 nano-particles. The XRD measurement revealed that the material has single phase with space group R-3c (rhombohedral). Thermal behavior was measured by simultaneous differential thermal analysis and thermo gravimetric analysis (DTA-TGA). The compact pellet density was determined. Also, the surface morphology was studied using scanning electron microscopy (SEM). The conductivity of LaAlO3 was measured employing LCR meter and found to increase with increasing temperature. This increase in conductivity may be attributed to increased mobility of oxide ion.

Keywords: perovskite, LaAlO3, XRD, SEM, DTA-TGA, SOFC

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Authors: Amir Mahmoudi

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In this research the effects of adding silica and alumina nanoparticles on flow ability and compressive strength of cementitious composites based on Portland cement were investigated. In the first stage, the rheological behavior of different samples containing nanosilica, nanoalumina and polypropylene, polyvinyl alcohol and polyethylene fibers were evaluated. With increasing of nanoparticles in fresh samples, the slump flow diameter reduced. Fibers reduced the flow ability of the samples and viscosity increased. With increasing of the micro silica particles to cement ratio from 2/1 to 2/2, the slump flow diameter increased. By adding silica and alumina nanoparticles up to 3% and 2% respectively, the compressive strength increased and after decreased. Samples containing silica nanoparticles and fibers had the highest compressive strength.

Keywords: Portland cement, composite, nanoparticles, compressive strength

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Authors: Aysen Caliskan, Hanzade Haykiri-Acma, Serdar Yaman

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Co-firing of coal and biomass blends is an effective method to reduce carbon dioxide emissions released by burning coals, thanks to the carbon-neutral nature of biomass. Besides, usage of biomass that is renewable and sustainable energy resource mitigates the dependency on fossil fuels for power generation. However, most of the biomass species has negative aspects such as low calorific value, high moisture and volatile matter contents compared to coal. Torrefaction is a promising technique in order to upgrade the fuel properties of biomass through thermal treatment. That is, this technique improves the calorific value of biomass along with serious reductions in the moisture and volatile matter contents. In this context, several woody biomass materials including Rhododendron, hybrid poplar, and ash-tree were subjected to torrefaction process in a horizontal tube furnace at 200°C under nitrogen flow. In this way, the solid residue obtained from torrefaction that is also called as 'biochar' was obtained and analyzed to monitor the variations taking place in biomass properties. On the other hand, some Turkish lignites from Elbistan, Adıyaman-Gölbaşı and Çorum-Dodurga deposits were chosen as coal samples since these lignites are of great importance in lignite-fired power stations in Turkey. These lignites were blended with the obtained biochars for which the blending ratio of biochars was kept at 10 wt% and the lignites were the dominant constituents in the fuel blends. Burning tests of the lignites, biomasses, biochars, and blends were performed using a thermogravimetric analyzer up to 900°C with a heating rate of 40°C/min under dry air atmosphere. Based on these burning tests, properties relevant to burning characteristics such as the burning reactivity and burnout yields etc. could be compared to justify the effects of torrefaction and blending. Besides, some characterization techniques including X-Ray Diffraction (XRD), Fourier Transform Infrared (FTIR) spectroscopy and Scanning Electron Microscopy (SEM) were also conducted for the untreated biomass and torrefied biomass (biochar) samples, lignites and their blends to examine the co-combustion characteristics elaborately. Results of this study revealed the fact that blending of lignite with 10 wt% biochar created synergistic behaviors during co-combustion in comparison to the individual burning of the ingredient fuels in the blends. Burnout and ignition performances of each blend were compared by taking into account the lignite and biomass structures and characteristics. The blend that has the best co-combustion profile and ignition properties was selected. Even though final burnouts of the lignites were decreased due to the addition of biomass, co-combustion process acts as a reasonable and sustainable solution due to its environmentally friendly benefits such as reductions in net carbon dioxide (CO2), SOx and hazardous organic chemicals derived from volatiles.

Keywords: burnout performance, co-combustion, thermal analysis, torrefaction pretreatment

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Authors: Xingguo Feng, Hui Zhou, Kaifeng Zhang, Zhao Jiang, Hanjun Hu, Jun Zheng, Hong Hao

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TiN and TiC films have been prepared on Ti6Al4V alloy substrates by plasma-based ion implantation. The effect of N+C and Ti+N hybrid ion implantation at 50 kV, and Ti+C hybrid ion implantation at 20 kV, 35 kV and 50 kV extraction voltages on mechanical properties at a dose of 2×10¹⁷ ions / cm² was studied. The chemical states and microstructures of the implanted samples were investigated using X-ray photoelectron (XPS), and X-ray diffraction (XRD), together with the mechanical and tribological properties of the samples were characterized using nano-indentation and ball-on-disk tribometer. It was found that the modified layer by Ti+C implanted at 50 kV was composed of mainly TiC and Ti-O bond and the layer of Ti+N implanted at 50 kV was observed to be TiN and Ti-O bond. Hardness tests have shown that the hardness values for N+C, Ti+N, and Ti+C hybrid ion implantation samples were much higher than the un-implanted ones. The results of wear tests showed that both Ti+C and Ti+N ion implanted samples had much better wear resistance compared un-implanted sample. The wear rate of Ti+C implanted at 50 kV sample was 6.7×10⁻⁵mm³ / N.m, which was decreased over one order than unimplanted samples.

Keywords: plasma ion implantation, x-ray photoelectron (XPS), hardness, wear

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Authors: A. Merzouki, N. Haddaoui

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Polymers have a large reputation as electric insulators. These materials are characterized by weak weight, reduced price and a large domain of physical and chemical properties. They conquered new application domains that were until a recent past the exclusivity of metals. In this work, we used some composite materials (polymers/conductive fillers), as electrodes and we try to cover them with metallic lead layers in order to use them as courant collector grids in lead-acid battery plates.

Keywords: electrodeposition, polymer composites, carbon black, acetylene black

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Authors: Alazar Nebyou, Sujata Pandit

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Lactic acid bacteria (LAB) are essential ingredients in probiotic foods, intestinal microflora, and dairy products that are capable of coping up with harsh gastrointestinal tract conditions and are available in a variety of environments. The objective of this study is to evaluate the probiotic property of LAB isolated from bovine milk. Milk samples were collected from local dairy farms. Samples were obtained using sterile test tubes and transported to a laboratory in the icebox for further biochemical characterization. Preliminary physiological and biochemical identification of LAB isolates was conducted by growing on MRS agar after ten-fold serial dilution. Seven of the best isolates were selected for the evaluation of the probiotic property. The LAB isolates were checked for resistance to antibiotics and their antimicrobial activity by disc diffusion assay and agar well diffusion assay respectively. Bile salt hydrolase activity of isolates was studied by growing isolates in a BSH medium with bile salt. Cell surface property of isolates was assayed by studying their autoaggregation and coaggregation percentage with S. aerues. All isolates were found BSH positive. In addition, BCM2 and BGM1 were susceptible to all antibiotic disks except BBM1 which was resistant to all antibiotic disks. BCM1 and BGM1 had the highest autoaggregation and coaggregation potential respectively. Since all LAB isolates showed gastrointestinal tolerance and good cell surface property they could be considered as good potential probiotic candidates for treatment and probiotic starter culture preparation.

Keywords: probiotic, aggregation, lactic acid bacteria, antimicrobial activity

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Authors: Ming-Chan Chung, Wen-Ming Huang, Yi-Chu Liu, Li-Hui Yang, Ming-Jyh Chen

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introduction: Hospital buildings require considerable energy, including air conditioning, lighting, elevators, heating, and medical equipment. Energy consumption in hospitals is expected to increase significantly due to innovative equipment and continuous development plans. Consequently, the environment and climate will be adversely affected. Hospitals should therefore consider transforming from their traditional role of saving lives to being at the forefront of global efforts to reduce carbon dioxide emissions. As healthcare providers, it is our responsibility to provide a high-quality environment while using as little energy as possible. Purpose / Methods: Compare the energy-saving benefits of solar photovoltaic systems and solar hot water systems. The proportion of electricity consumption effectively reduced after the installation of solar photovoltaic systems. To comprehensively assess the potential benefits of utilizing solar energy for both photovoltaic (PV) and solar thermal applications in hospitals, a solar PV system was installed covering a total area of 28.95 square meters in 2021. Approval was obtained from the Taiwan Power Company to integrate the system into the hospital's electrical infrastructure for self-use. To measure the performance of the system, a dedicated meter was installed to track monthly power generation, which was then converted into area output using an electric energy conversion factor. This research aims to compare the energy efficiency of solar PV systems and solar thermal systems. Results: Using the conversion formula between electrical and thermal energy, we can compare the energy output of solar heating systems and solar photovoltaic systems. The comparative study draws upon data from February 2021 to February 2023, wherein the solar heating system generated an average of 2.54 kWh of energy per panel per day, while the solar photovoltaic system produced 1.17 kWh of energy per panel per day, resulting in a difference of approximately 2.17 times between the two systems. Conclusions: After conducting statistical analysis and comparisons, it was found that solar thermal heating systems offer higher energy and greater benefits than solar photovoltaic systems. Furthermore, an examination of literature data and simulations of the energy and economic benefits of solar thermal water systems and solar-assisted heat pump systems revealed that solar thermal water systems have higher energy density values, shorter recovery periods, and lower power consumption than solar-assisted heat pump systems. Through monitoring and empirical research in this study, it has been concluded that a heat pump-assisted solar thermal water system represents a relatively superior energy-saving and carbon-reducing solution for medical institutions. Not only can this system help reduce overall electricity consumption and the use of fossil fuels, but it can also provide more effective heating solutions.

Keywords: sustainable development, energy conservation, carbon reduction, renewable energy, heat pump system

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Authors: Sharon Waichman, Shahaf Froim, Ido Zukerman, Shmuel Barzilai, Shmual Hayun, Avi Raveh

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Boron carbide is a ceramic material with superior properties such as high chemical and thermal stability, high hardness and high wear resistance. Moreover, it has a big cross section for neutron absorption and therefore can be employed in nuclear based applications. However, an efficient attachment of boron carbide to a metal such as aluminum can be very challenging, mainly because of the formation of aluminum-carbon bonds that are unstable in humid environment, the affinity of oxygen to the metal and the different thermal expansion coefficients of the two materials that may cause internal stresses and a subsequent failure of the bond. Here, we aimed to achieving a strong and a durable attachment between the boron carbide coating and the aluminum substrate. For this purpose, we applied Ti as a thin intermediate layer that provides a gradual change in the thermal expansion coefficients of the configured layers. This layer is continuous and therefore prevents the formation of aluminum-carbon bonds. Boron carbide coatings with a thickness of 1-5 µm were deposited on the aluminum substrate by pulse-DC magnetron sputtering. Prior to the deposition of the boron carbide layer, the surface was pretreated by energetic ion plasma followed by deposition of the Ti intermediate adhesive layer in a continuous process. The properties of the Ti intermediate layer were adjusted by the bias applied to the substrate. The boron carbide/aluminum bond was evaluated by various methods and complementary techniques, such as SEM/EDS, XRD, XPS, FTIR spectroscopy and Glow Discharge Spectroscopy (GDS), in order to explore the structure, composition and the properties of the layers and to study the adherence mechanism of the boron carbide/aluminum contact. Based on the interfacial bond characteristics, we propose a desirable solution for improved adhesion of boron carbide to aluminum using a highly efficient intermediate adhesive layer.

Keywords: adhesion, boron carbide coatings, ceramic/metal bond, intermediate layer, pulsed-DC magnetron sputtering

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Authors: Rachel Danielson, Brendan Bohannan, S.M. Tsai, Kyle Meyer, Jorge L.M. Rodrigues

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The Amazon Rainforest is a global diversity hotspot and crucial carbon sink, but approximately 20% of its total extent has been deforested- primarily for the establishment of cattle pasture. Understanding the impact of this large-scale disturbance on soil microbial community composition and activity is crucial in understanding potentially consequential shifts in nutrient or greenhouse gas cycling, as well as adding to the body of knowledge concerning how these complex communities respond to human disturbance. In this study, surface soils (0-10cm) were collected from three forests and three 45-year-old pastures in Rondonia, Brazil (the Amazon state with the greatest rate of forest destruction) in order to determine the impact of forest conversion on microbial communities involved in nitrogen fixation. Soil chemical and physical parameters were paired with measurements of microbial activity and genetic profiles to determine how community composition and process rates relate to environmental conditions. Measuring both the natural abundance of 15N in total soil N, as well as incorporation of enriched 15N2 under incubation has revealed that conversion of primary forest to cattle pasture results in a significant increase in the rate of nitrogen fixation by free-living diazotrophs. Quantification of nifH gene copy numbers (an essential subunit encoding the nitrogenase enzyme) correspondingly reveals a significant increase of genes in pasture compared to forest soils. Additionally, genetic sequencing of both nifH genes and transcripts shows a significant increase in the diversity of the present and metabolically active diazotrophs within the soil community. Levels of both organic and inorganic nitrogen tend to be lower in pastures compared to forests, with ammonium rather than nitrate as the dominant inorganic form. However, no significant or consistent differences in total, extractable, permanganate-oxidizable, or loss-on-ignition carbon are present between the two land-use types. Forest conversion is associated with a 0.5- 1.0 unit pH increase, but concentrations of many biologically relevant nutrients such as phosphorus do not increase consistently. Increases in free-living diazotrophic community abundance and activity appear to be related to shifts in carbon to nitrogen pool ratios. Furthermore, there may be an important impact of transient, low molecular weight plant-root-derived organic carbon on free-living diazotroph communities not captured in this study. Preliminary analysis of nitrogenase gene variant composition using NovoSeq metagenomic sequencing indicates that conversion of forest to pasture may significantly enrich vanadium-based nitrogenases. This indication is complemented by a significant decrease in available soil molybdenum. Very little is known about the ecology of diazotrophs utilizing vanadium-based nitrogenases, so further analysis may reveal important environmental conditions favoring their abundance and diversity in soil systems. Taken together, the results of this study indicate a significant change in nitrogen cycling and diazotroph community composition with the conversion of the Amazon Rainforest. This may have important implications for the sustainability of cattle pastures once established since nitrogen is a crucial nutrient for forage grass productivity.

Keywords: free-living diazotrophs, land use change, metagenomic sequencing, nitrogen fixation

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Authors: Vahid Ramezankhani, Keith J. Stevenson, Stanislav. S. Fedotov

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Lithium-ion batteries (LIBs) play a pivotal role in achieving the key objective “zero-carbon emission” as countries agreed to reach a 1.5ᵒC global warming target according to the Paris agreement. Nowadays, due to the tremendous mobile and stationary consumption of small/large-format LIBs, the demand and consequently the price for such energy storage devices have been raised. The aforementioned challenges originate from the shrinkage of the major applied critical materials in these batteries, such as cobalt (Co), nickel (Ni), Lithium (Li), graphite (G), and manganese (Mn). Therefore, it is imperative to consider alternative elements to address issues corresponding to the limitation of resources around the globe. Potassium (K) is considered an effective alternative to Li since K is a more abundant element, has a higher operating potential, a faster diffusion rate, and the lowest stokes radius in comparison to the closest neighbors in the periodic table (Li and Na). Among all reported materials for metal-ion batteries, some of them possess the general formula AMXO4L [A = Li, Na, K; M = Fe, Ti, V; X = P, S, Si; L= O, F, OH] is of potential to be applied both as anode and cathode and enable researchers to investigate them in the full symmetric battery format. KTiPO4F (KTP structural material) has been previously reported by our group as a promising cathode with decent electronic properties. Herein, we report a synthesis, crystal structure characterization, morphology, as well as K-ion storage properties of KTiPO4F. Our investigation reveals that KTiPO4F delivers discharge capacity > 150 mAh/g at 26.6 mA/g (C/5 current rate) in the potential window of 0.001-3 V. Surprisingly, the cycling performance of C-KTiPO4F//K cell is stable for 1000 cycles at 130 mA/g (C current rate), presenting capacity > 130 mAh/g. More interestingly, we achieved to assemble full symmetric batteries where carbon-coated KTiPO4F serves as both negative and positive electrodes, delivering >70 mAh/g in the potential range of 0.001-4.2V.

Keywords: anode material, potassium battery, chemical characterization, electrochemical properties

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Authors: Audrey Ngambia, Ondrej Masek, Valentina Erastova

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Biochar is an amorphous carbon-rich material generated from the pyrolysis of biomass with multifarious properties and functionality. Biochar has shown proven applications in the treatment of flue gas and organic and inorganic pollutants in soil and water/wastewater as a result of its multiple surface functional groups and porous structures. These properties have also shown potential in energy storage and carbon capture. The availability of diverse sources of biomass to produce biochar has increased interest in it as a sustainable and environmentally friendly material. The properties and porous structures of biochar vary depending on the type of biomass and high heat treatment temperature (HHT). Biochars produced at HHT between 400°C – 800°C generally have lower H/C and O/C ratios, higher porosities, larger pore sizes and higher surface areas with temperature. While all is known experimentally, there is little knowledge on the porous role structure and functional groups play on processes occurring at the atomistic scale, which are extremely important for the optimization of biochar for application, especially in the adsorption of gases. Atomistic simulations methods have shown the potential to generate such amorphous materials; however, most of the models available are composed of only carbon atoms or graphitic sheets, which are very dense or with simple slit pores, all of which ignore the important role of heteroatoms such as O, N, S and pore morphologies. Hence, developing realistic models that integrate these parameters are important to understand their role in governing adsorption mechanisms that will aid in guiding the design and optimization of biochar materials for target applications. In this work, molecular dynamics simulations in the isobaric ensemble are used to generate realistic biochar models taking into account experimentally determined H/C, O/C, N/C, aromaticity, micropore size range, micropore volumes and true densities of biochars. A pore generation approach was developed using virtual atoms, which is a Lennard-Jones sphere of varying van der Waals radius and softness. Its interaction via a soft-core potential with the biochar matrix allows the creation of pores with rough surfaces while varying the van der Waals radius parameters gives control to the pore-size distribution. We focused on microporosity, creating average pore sizes of 0.5 - 2 nm in diameter and pore volumes in the range of 0.05 – 1 cm3/g, which corresponds to experimental gas adsorption micropore sizes of amorphous porous biochars. Realistic biochar models with surface functionalities, micropore size distribution and pore morphologies were developed, and they could aid in the study of adsorption processes in confined micropores.

Keywords: biochar, heteroatoms, micropore size, molecular dynamics simulations, surface functional groups, virtual atoms

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