Search results for: multiwalled carbon nano tubes

Authors: Minh Nguyen

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Today, QR or Quick Response Codes are prevalent, and mobile/smart devices can efficiently read and understand them. Therefore, we can see their appearance in many areas, such as storing web pages/websites, business phone numbers, redirecting to an app download, business location, social media. The popularity of the QR Code is mainly because of its many advantages, such as it can hold a good amount of information, is small, easy to scan and read by a general RGB camera, and it can still work with some damages on its surface. However, there are still some issues. For instance, some areas needed to be kept untouched for its successful decode (e.g., the “Finder Patterns,” the “Quiet Zone,” etc.), the capability of built-in auto-correction is not robust enough, and it is not flexible enough for many application such as Augment Reality (AR). We proposed a new Colour Quick Response Code that has several advantages over the original ones: (1) there is no untouchable area, (2) it allows up to 40% of the entire code area to be damaged, (3) it is more beneficial for Augmented Reality applications, and (4) it is back-compatible and readable by available QR Code scanners such as Pyzbar. From our experience, our Colour Quick Response Code is significantly more flexible on damage compared to the original QR Code. Our code is believed to be suitable in situations where standard 2D Barcodes fail to work, such as curved and shiny surfaces, for instance, medical blood test sample tubes and syringes.

Keywords: QR code, computer vision, image processing, 2D barcode

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Authors: Nivedita Sharma

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The global demand for fossil fuels is very high, but their use is not sustainable since its reserves are declining. Additionally, fossil fuels are responsible for the accumulation of greenhouse gases. The emission of greenhouse gases from the transport sector can be reduced by substituting fossil fuels by biofuels. Thus, renewable fuels capable of sequestering carbon dioxide are in high demand. Second‐generation biofuels, which require lignocellulosic biomass as a substrate and ultimately producing ethanol, fall largely in this category. Bioethanol is a favorable and near carbon-neutral renewable biofuel leading to reduction in tailpipe pollutant emission and improving the ambient air quality. Lignocellulose consists of three main components: cellulose, hemicellulose and lignin which can be converted to ethanol with the help of microbial enzymes. Enzymatic hydrolysis of lignocellulosic biomass in 1st step is considered as the most efficient and least polluting methods for generating fermentable hexose and pentose sugars which subsequently are fermented to power alcohol by yeasts in 2nd step of the process. In the present technology, a complete bioconversion process i.e. potential hydrolytic enzymes i.e. cellulase and xylanase producing microorganisms have been isolated from different niches, screened for enzyme production, identified using phenotyping and genotyping, enzyme production, purification and application of enzymes for saccharification of different lignocellulosic biomass followed by fermentation of hydrolysate to ethanol with high yield is to be presented in detail.

Keywords: cellulase, xylanase, lignocellulose, bioethanol, microbial enzymes

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Authors: Sai Snehitha Yadavalli, K. Sruthi, Swati Ghosh Acharyya

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Heavy metal ions are toxic to humans and all living species when exposed in large quantities or for long durations. Though Fe acts as a nutrient, when intake is in large quantities, it becomes toxic. These toxic heavy metal ions, when consumed through water, will cause many disorders and are harmful to all flora and fauna through biomagnification. Specifically, humans are prone to innumerable diseases ranging from skin to gastrointestinal, neurological, etc. In higher quantities, they even cause cancer in humans. Detection of these toxic heavy metal ions in water is thus important. Traditionally, the detection of heavy metal ions in water has been done by techniques like Inductively Coupled Plasma Mass Spectroscopy (ICPMS) and Atomic Absorption Spectroscopy (AAS). Though these methods offer accurate quantitative analysis, they require expensive equipment and cannot be used for on-site measurements. Anodic Stripping Voltammetry is a good alternative as the equipment is affordable, and measurements can be made at the river basins or lakes. In the current study, Square Wave Anodic Stripping Voltammetry (SWASV) was used to detect the heavy metal ions in water. Literature reports various electrodes on which deposition of heavy metal ions was carried out like Bismuth, Polymers, etc. The working electrode used in this study is a polyvinyl chloride (PVC) modified glassy carbon electrode (GCE). Ag/AgCl reference electrode and Platinum counter electrode were used. Biologic Potentiostat SP 300 was used for conducting the experiments. Through this work of simultaneous detection, four heavy metal ions were successfully detected at a time. The influence of modifying GCE with PVC was studied in comparison with unmodified GCE. The simultaneous detection of Cd⁺², Fe⁺², Co⁺², Pb⁺² heavy metal ions was done using PVC modified GCE by drop casting 1 wt.% of PVC dissolved in Tetra Hydro Furan (THF) solvent onto GCE. The concentration of all heavy metal ions was 0.2 mg/L, as shown in the figure. The scan rate was 0.1 V/s. Detection parameters like pH, scan rate, temperature, time of deposition, etc., were optimized. It was clearly understood that PVC helped in increasing the sensitivity and selectivity of detection as the current values are higher for PVC-modified GCE compared to unmodified GCE. The peaks were well defined when PVC-modified GCE was used.

Keywords: cadmium, cobalt, electrochemical sensing, glassy carbon electrodes, heavy metal Ions, Iron, lead, polyvinyl chloride, potentiostat, square wave anodic stripping voltammetry

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Authors: Hamza Benyahia, Mostapha Tarfaoui, Ahmed El-Moumen, Djamel Ouinas

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Composite pipes are commonly used in the oil industry, and extreme flow of hot and cold gas fluid can cause degradation of their mechanical performance and properties. Therefore, it is necessary to consider thermomechanical behavior as an important parameter in designing these tubular structures. In this paper, an experimental study is conducted on composite glass/epoxy tubes, with a thickness of 6.2 mm and 86 mm internal diameter made by filament winding of (Փ = ± 55°), to investigate the effects of extreme thermal condition on their mechanical properties b over a temperature range from -40 to 80°C. The climatic chamber is used for the thermal aging and then, combine split disk system is used to perform tensile tests on these composite pies. Thermal aging is carried out for 8hr but each specimen was subjected to various temperature ranges and then, uniaxial tensile test is conducted to evaluate their mechanical performance. Experimental results show degradation in the mechanical properties of composite pipes with an increase in temperature. The rigidity of pipes increases progressively with a decrease in thermal load and results in a radical decrease in their elongation before fracture, thus, decreasing their ductility. However, with an increase in the temperature, there is a decrease in the yield strength and an increase in yield strain, which confirmed an increase in the plasticity of composite pipes.

Keywords: composite pipes, thermal-mechanical properties, filament winding, thermal degradation

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Authors: Un-Hwan Park, Jun-Hyeok Heo, In-Sung Lee, Seong-Jin Cho, Tae-Hyeon Oh, Dae-Kyu Park

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Sound absorption coefficient is considered important when designing because noise affects emotion quality of car. It is designed with lots of experiment tunings in the field because it is unreliable to predict it for multi-layer material. In this paper, we present the design of sound absorption for automotive interior material with multiple layers using estimation software of sound absorption coefficient for reverberation chamber. Additionally, we introduce the method for estimation of physical properties required to predict sound absorption coefficient of car interior materials with multiple layers too. It is calculated by inverse algorithm. It is very economical to get information about physical properties without expensive equipment. Correlation test is carried out to ensure reliability for accuracy. The data to be used for the correlation is sound absorption coefficient measured in the reverberation chamber. In this way, it is considered economical and efficient to design automotive interior materials. And design optimization for sound absorption coefficient is also easy to implement when it is designed.

Keywords: sound absorption coefficient, optimization design, inverse algorithm, automotive interior material, multiple layers nonwoven, scaled reverberation chamber, sound impedance tubes

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Authors: Pola Goldberg Oppenheimer, Stephan Hofmann, Sumeet Mahajan

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Owing to its fingerprint molecular specificity and high sensitivity, surface-enhanced Raman scattering (SERS) is an established analytical tool for chemical and biological sensing capable of single-molecule detection. A strong Raman signal can be generated from SERS-active platforms given the analyte is within the enhanced plasmon field generated near a noble-metal nanostructured substrate. The key requirement for generating strong plasmon resonances to provide this electromagnetic enhancement is an appropriate metal surface roughness. Controlling nanoscale features for generating these regions of high electromagnetic enhancement, the so-called SERS ‘hot-spots’, is still a challenge. Significant advances have been made in SERS research, with wide-ranging techniques to generate substrates with tunable size and shape of the nanoscale roughness features. Nevertheless, the development and application of SERS has been inhibited by the irreproducibility and complexity of fabrication routes. The ability to generate straightforward, cost-effective, multiplex-able and addressable SERS substrates with high enhancements is of profound interest for miniaturised sensing devices. Carbon nanotubes (CNTs) have been concurrently, a topic of extensive research however, their applications for plasmonics has been only recently beginning to gain interest. CNTs can provide low-cost, large-active-area patternable substrates which, coupled with appropriate functionalization capable to provide advanced SERS-platforms. Herein, advanced methods to generate CNT-based SERS active detection platforms will be discussed. First, a novel electrohydrodynamic (EHD) lithographic technique will be introduced for patterning CNT-polymer composites, providing a straightforward, single-step approach for generating high-fidelity sub-micron-sized nanocomposite structures within which anisotropic CNTs are vertically aligned. The created structures are readily fine-tuned, which is an important requirement for optimizing SERS to obtain the highest enhancements with each of the EHD-CNTs individual structural units functioning as an isolated sensor. Further, gold-functionalized VACNTFs are fabricated as SERS micro-platforms. The dependence on the VACNTs’ diameters and density play an important role in the Raman signal strength, thus highlighting the importance of structural parameters, previously overlooked in designing and fabricating optimized CNTs-based SERS nanoprobes. VACNTs forests patterned into predesigned pillar structures are further utilized for multiplex detection of bio-analytes. Since CNTs exhibit electrical conductivity and unique adsorption properties, these are further harnessed in the development of novel chemical and bio-sensing platforms.

Keywords: carbon nanotubes (CNTs), EHD patterning, SERS, vertically aligned carbon nanotube forests (VACNTF)

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Authors: Shu Tao

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Based on a global fuel consumption data product (PKU-FUEL-2007) compiled recently and a series of databases for emission factors of various sources, global emission inventories of a number of greenhouse gases and air pollutants, including CO2, CO, SO2, NOx, primary particulate matter (total, PM 10, and PM 2.5), black carbon, organic carbon, mercury, volatile organic carbons, and polycyclic aromatic hydrocarbons, from combustion sources have been developed. The inventories feather high spatial and sectorial resolutions. The spatial resolution of the inventories are 0.1 by 0.1 degree, based on a sub-national disaggregation approach to reduce spatial bias due to uneven distribution of per person fuel consumption within countries. The finely resolved inventories provide critical information for chemical transport modeling and exposure modeling. Emissions from more than 60 sources in energy, industry, agriculture, residential, transportation, and wildfire sectors were quantified in this study. With the detailed sectorial information, the inventories become an important tool for policy makers. For residential sector, a set of models were developed to simulate temporal variation of fuel consumption, consequently pollutant emissions. The models can be used to characterize seasonal as well as inter-annual variations in the emissions in history and to predict future changes. The models can even be used to quantify net change of fuel consumption and pollutant emissions due to climate change. The inventories has been used for model ambient air quality, population exposure, and even health effects. A few examples of the applications are discussed.

Keywords: air pollutants, combustion, emission inventory, sectorial information

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Authors: Helen Dilman, Eyal Oz, Shmuel Hayun, Nahum Frage

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The conventional approach for manufacturing silicon carbide and boron carbide reaction bonded composites is based on infiltrating a ceramic porous preform with molten silicon. The relatively high melting temperature of the silicon infiltrating medium is a drawback of the process. The present contribution is concerned with an approach that allows obtaining reaction bonded composites by pressure-less infiltration at a significantly lower (850-1000oC) temperature range. This approach was applied for the fabrication of fully dense SiC/(Si-Al) and (SiC+B4C)/(Si-Al) composites. The key feature of the approach is based on using Si alloys with low melting temperature and the Mg-vapor atmosphere, under which an adequate wetting between ceramics and liquid alloys for the infiltration process is achieved. In the first set of the experiments ceramic performs compacted from multimodal SiC powders (with the green density of about 27 vol. %) without free carbon addition were infiltrated by Si-20%Al alloy at 950oC. In the second set, 19 vol. % of a fine boron carbide powder was added to SiC powders as a source of carbon. The green density of the SiC-B4C preforms was about 23-25 vol. %. In both cases, successful infiltration was achieved and the composites were fully dense. The density of the composites was about 3g/cm3. For the SiC based composites the hardness value was 750±150HV, Young modulus-280GPa and bending strength-240±30MPa. These values for (SiC-B4C)/(Si-Al) composites (1460±200HV, 317GPa and 360±20MPa) were significantly higher due to the formation of novel ceramics phases. Microstructural characteristics of the composites and their phase composition will be discussed.

Keywords: boron carbide, composites, infiltration, low temperatures, silicon carbide

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Authors: Van Tran Thi Thuy, Dukjoon Kim

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A series of pH- and thermosensitive poly(N-isopropyl acrylamide-co-acrylic acid) were synthesized by radical polymerization and grafted on poly succinimide backbones. The poly succinimide derivatives synthesized were coated on iron oxide magnetic nanoparticles for potential applications in drug delivery systems with theranostic and molecular imaging. The structure of polymer shell was confirmed by FT-IR, H-NMR spectroscopies. Its thermal behavior was tested by UV-Vis spectroscopy. The particle size and its distribution are measured by dynamic light scattering (DLS) and transmission electron microscope (TEM). The mean diameter of the core-shell structure is from 20 to 80 nm.

Keywords: magnetic, nano, PNIPAM, polysuccinimide

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Authors: Akram Abi, Mohammad Hossein Sarrafzadeh

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Because of their several advantages over chemical surfactants, biosurfactants have given rise to a growing interest in the past decades. Advantages such as lower toxicity, higher biodegradability, higher selectivity and applicable at extreme temperature and pH which enables them to be used in a variety of applications such as: enhanced oil recovery, environmental and pharmaceutical applications, etc. Bacillus subtilis produces a cyclic lipopeptide, called surfactin, which is one of the most powerful biosurfactants with ability to decrease surface tension of water from 72 mN/m to 27 mN/m. In addition to its biosurfactant character, surfactin exhibits interesting biological activities such as: inhibition of fibrin clot formation, lyses of erythrocytes and several bacterial spheroplasts, antiviral, anti-tumoral and antibacterial properties. Surfactin is an antibiotic substance and has been shown recently to possess anti-HIV activity. However, application of biosurfactants is limited by their high production cost. The cost can be reduced by optimizing biosurfactant production using cheap feed stock. Utilization of inexpensive substrates and unconventional carbon sources like urban or agro-industrial wastes is a promising strategy to decrease the production cost of biosurfactants. With suitable engineering optimization and microbiological modifications, these wastes can be used as substrates for large-scale production of biosurfactants. As an effort to fulfill this purpose, in this work we have tried to utilize olive oil as second carbon source and also yeast extract as second nitrogen source to investigate the effect on both biomass and biosurfactant production improvement in Bacillus subtilis cultures. Since the turbidity of the culture was affected by presence of the oil, optical density was compromised and no longer could be used as an index of growth and biomass concentration. Therefore, cell Dry Weight measurements with applying necessary tactics for removing oil drops to prevent interference with biomass weight were carried out to monitor biomass concentration during the growth of the bacterium. The surface tension and critical micelle dilutions (CMD-1, CMD-2) were considered as an indirect measurement of biosurfactant production. Distinctive and promising results were obtained in the cultures containing olive oil compared to cultures without it: more than two fold increase in biomass production (from 2 g/l to 5 g/l) and considerable reduction in surface tension, down to 40 mN/m at surprisingly early hours of culture time (only 5hr after inoculation). This early onset of biosurfactant production in this culture is specially interesting when compared to the conventional cultures at which this reduction in surface tension is not obtained until 30 hour of culture time. Reducing the production time is a very prominent result to be considered for large scale process development. Furthermore, these results can be used to develop strategies for utilization of agro-industrial wastes (such as olive oil mill residue, molasses, etc.) as cheap and easily accessible feed stocks to decrease the high costs of biosurfactant production.

Keywords: agro-industrial waste, bacillus subtilis, biosurfactant, fermentation, second carbon and nitrogen source, surfactin

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Authors: Danielle Slomberg, Jerome Labille, Riccardo Catalano, Jean-Claude Hubaud, Alexandra Lopes, Alice Tagliati, Teresa Fernandes

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In the assessment and management of cosmetics and personal care products, sunscreens are of emerging concern regarding both human and environmental health. Organic UV blockers in many sunscreens have been evidenced to undergo rapid photodegradation, induce dermal allergic reactions due to skin penetration, and to cause adverse effects on marine systems. While mineral UV-blockers may offer a safer alternative, their fate and impact and resulting regulation are still under consideration, largely related to the potential influence of nanotechnology-based products on both consumers and the environment. Nanometric titanium dioxide (TiO₂) UV-blockers have many advantages in terms of sun protection and asthetics (i.e., transparency). These UV-blockers typically consist of rutile nanoparticles coated with a primary mineral layer (silica or alumina) aimed at blocking the nanomaterial photoactivity and can include a secondary organic coating (e.g., stearic acid, methicone) aimed at favouring dispersion of the nanomaterial in the sunscreen formulation. The nanomaterials contained in the sunscreen can leave the skin either through a bathing of everyday usage, with subsequent release into rivers, lakes, seashores, and/or sewage treatment plants. The nanomaterial behaviour, fate and impact in these different systems is largely determined by its surface properties, (e.g. the nanomaterial coating type) and lifetime. The present work aims to develop the eco-design of sunscreens through the minimisation of risks associated with nanomaterials incorporated into the formulation. All stages of the sunscreen’s life cycle must be considered in this aspect, from its manufacture to its end-of-life, through its use by the consumer to its impact on the exposed environment. Reducing the potential release and/or toxicity of the nanomaterial from the sunscreen is a decisive criterion for its eco-design. TiO₂ UV-blockers of varied size and surface coating (e.g., stearic acid and silica) have been selected for this study. Hydrophobic TiO₂ UV-blockers (i.e., stearic acid-coated) were incorporated into a typical water-in-oil (w/o) formulation while hydrophilic, silica-coated TiO₂ UV-blockers were dispersed into an oil-in-water (o/w) formulation. The resulting sunscreens were characterised in terms of nanomaterial localisation, sun protection factor, and photo-passivation. The risk to the direct aquatic environment was assessed by evaluating the release of nanomaterials from the sunscreen through a simulated laboratory aging procedure. The size distribution, surface charge, and degradation state of the nano-composite by-products, as well as their nanomaterial concentration and colloidal behaviour were determined in a variety of aqueous environments (e.g., seawater and freshwater). Release of the hydrophobic nanocomposites into the aqueous environment was driven by oil droplet formation while hydrophilic nano-composites were readily dispersed. Ecotoxicity of the sunscreen by-products (from both w/o and o/w formulations) and their risk to marine organisms were assessed using coral symbiotes and tropical corals, evaluating both lethal and sublethal toxicities. The data dissemination and provided risk knowledge from the present work will help guide regulation related to nanomaterials in sunscreen, provide better information for consumers, and allow for easier decision-making for manufacturers.

Keywords: alteration, environmental fate, sunscreens, titanium dioxide nanoparticles

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Authors: Sanjay Singh, Parameswara Rao Vuddanda

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The aim of the present study is study the factual benefit of nano size and surface coating of p-gp efflux inhibitor on enhancement of bioavailability of Berberine chloride (BBR); a p-gp substrate. In addition, 28 days sub acute oral toxicity study was also conducted to assess the toxicity of the formulation on chronic administration. BBR loaded polymeric nanoparticles (BBR-NP) were prepared by nanoprecipitation method. BBR NP were surface coated (BBR-SCNP) with the 1 % w/v of vitamin E TPGS. For bioavailability study, total five groups (n=6) of rat were treated as follows first; pure BBR, second; physical mixture of BBR, carrier and vitamin E TPGS, third; BBR-NP, fourth; BBR-SCNP and fifth; BBR and verapamil (widely used p-gp inhibitor). Blood was withdrawn at pre-set timing points in 24 hrs study and drug was quantified by HPLC method. In oral chronic toxicity study, total four groups (n=6) were treated as follows first (control); water, second; pure BBR, third; BBR surface coated nanoparticles and fourth; placebo BBR surface coated nanoparticles. Biochemical levels of liver (AST, ALP and ALT) and kidney (serum urea and creatinine) along with their histopathological studies were also examined (0-28 days). The AUC of BBR-SCNP was significantly 3.5 folds higher compared to all other groups. The AUC of BBR-NP was 3.23 and 1.52 folds higher compared to BBR solution and BBR with verapamil group, respectively. The physical mixture treated group showed slightly higher AUC than BBR solution treated group but significantly low compared to other groups. It indicates that encapsulation of BBR in nanosize form can circumvent P-gp efflux effect. BBR-NP showed pharmacokinetic parameters (Cmax and AUC) which are near to BBR-SCNP. However, the difference in values of T1/2 and clearance indicate that surface coating with vitamin E TPGS not only avoids the P-gp efflux at its absorption site (intestine) but also at organs which are responsible for metabolism and excretion (kidney and liver). It may be the reason for observed decrease in clearance of BBR-SCNP. No toxicity signs were observed either in biochemical or histopathological examination of liver and kidney during toxicity studies. The results indicate that administration of BBR in surface coated nanoformulation would be beneficial for enhancement of its bioavailability and longer retention in systemic circulation. Further, sub acute oral dose toxicity studies for 28 days such as evaluation of intestine, liver and kidney histopathology and biochemical estimations indicated that BBR-SCNP developed were safe for long use.

Keywords: bioavailability, berberine nanoparticles, p-gp efflux inhibitor, nanoprecipitation method

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Authors: Sudheer Kumar Gundati, Umasankar Patro

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Carbon nanotube (CNT) – polymer composites have been extensively studied due to their exceptional electrical and mechanical properties. In the present study, poly(vinylidene fluoride) (PVDF) – multi-walled CNT composites were prepared by melt-blending technique using pristine (ufCNT) and a modified dilute nitric acid-treated CNTs (fCNT). Due to this dilute acid-treatment, the fCNTs were found to show significantly improved dispersion and retained their electrical property. The fCNT showed an electrical percolation threshold (PT) of 0.15 wt% in the PVDF matrix as against 0.35 wt% for ufCNT. The composites were made into films of thickness ~0.3 mm by compression-molding and the resulting composite films were subjected to various property evaluations. It was found that the water contact angle (WCA) of the films increased with CNT weight content in composites and the composite film surface became hydrophobic (e.g., WCA ~104° for 4 wt% ufCNT and 111.5° for 0.5 wt% fCNT composites) in nature; while the neat PVDF film showed hydrophilic behavior (WCA ~68°). Significant enhancements in the mechanical properties were observed upon CNT incorporation and there is a progressive increase in the tensile strength and modulus with increase in CNT weight fraction in composites. The composite films were tested for strain-sensing applications. For this, a simple and non-destructive method was developed to demonstrate the strain-sensing properties of the composites films. In this method, the change in electrical resistance was measured using a digital multimeter by applying bending strain by oscillation. It was found that by applying dynamic bending strain, there is a systematic change in resistance and the films showed piezo-resistive behavior. Due to the high flexibility of these composite films, the change in resistance was reversible and found to be marginally affected, when large number of tests were performed using a single specimen. It is interesting to note that the composites with CNT content notwithstanding their type near the percolation threshold (PT) showed better strain-sensing properties as compared to the composites with CNT contents well-above the PT. On account of the excellent combination of the various properties, the composite films offer a great promise as strain-sensors for structural health-monitoring.

Keywords: carbon nanotubes, electrical percolation threshold, mechanical properties, poly(vinylidene fluoride), strain-sensor, water contact angle

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Authors: Saeid Eshghi, Neeraj Saxena, Abdulmajeed Alsultan

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Carbon dioxide (CO₂) alongside other gas emissions in the atmosphere cause a greenhouse effect, resulting in an increase of the average temperature of the planet. Transportation vehicles are among the main contributors of CO₂ emission. Stationary vehicles with initiated motors produce more emissions than mobile ones. Intersections with traffic lights that force the vehicles to become stationary for a period of time produce more CO₂ pollution than other parts of the road. This paper focuses on analyzing the CO₂ produced by the traffic flow at Anzac Parade Road - Barker Street intersection in Sydney, Australia, before and after the implementation of Light rail transport (LRT). The data are gathered during the construction phase of the LRT by collecting the number of vehicles on each path of the intersection for 15 minutes during the evening rush hour of 1 week (6-7 pm, July 04-31, 2018) and then multiplied by 4 to calculate the flow of vehicles in 1 hour. For analyzing the data, the microscopic simulation software “VISSIM” has been used. Through the analysis, the traffic flow was processed in three stages: before and after implementation of light rail train, and one during the construction phase. Finally, the traffic results were input into another software called “EnViVer”, to calculate the amount of CO₂ during 1 h. The results showed that after the implementation of the light rail, CO₂ will drop by a minimum of 13%. This finding provides an evidence that light rail is a sustainable mode of transport.

Keywords: carbon dioxide, emission modeling, light rail, microscopic model, traffic flow

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Authors: Aida Rafat, Ramazan Kahraman, Mert Atilhan

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The aggressive corrosion behavior of conventional amine solvents is one of main barriers against large scale commerizaliation of amine absorption process for carbon capture application. Novel CO2 absorbents that exhibit minimal corrosivity against operation conditions are essential to lower corrosion damage and control and ensure more robustness in the capture plant. This work investigated corrosion behavior of carbon steel CS1018 in various CO2 absrobent solvents. The tested solvents included the classical amines MEA, DEA and MDEA, piperazine activated solvents MEA/PZ, MDEA/PZ and MEA/MDEA/PZ as well as mixtures of MEA and Room Temperature Ionic Liquids RTIL, namely MEA/[C4MIM][BF4] and MEA/[C4MIM][Otf]. Electrochemical polarization technique was used to determine the system corrosiveness in terms of corrosion rate and polarization behavior. The process parameters of interest were CO2 loading and solution temperature. Electrochemical resulted showed corrosivity order of classical amines at 40°C is MDEA> MEA > DEA wherase at 80°C corrosivity ranking changes to MEA > DEA > MDEA. Corrosivity rankings were mainly governed by CO2 absorption capacity at the test temperature. Corrosivity ranking for activated amines at 80°C was MEA/PZ > MDEA/PZ > MEA/MDEA/PZ. Piperazine addition seemed to have a dual advanatge in terms of enhancing CO2 absorption capacity as well as nullifying corrosion. For MEA/RTIL mixtures, the preliminary results showed that the partial repalcement of aqueous phase in MEA solution by the more stable nonvolatile RTIL solvents reduced corrosion rates considerably.

Keywords: corrosion, amines, CO2 capture, piperazine, ionic liquids

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Authors: Saad Mohamed Elsaid, Nabil Anwar, Mahmoud Rushdi

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One of the reasons for the intensive use of pesticides is to protect agricultural crops and orchards from pests or agricultural worms. The period of time that pesticides stay inside the soil is estimated at about (2) to (12) weeks. Perhaps the most important reason that led to groundwater pollution is the easy leakage of these harmful pesticides from the soil into the aquifers. This research aims to find the best ways to use traded activated charcoal with gold nitrate solution; for removing the deadly pesticides from the aqueous solution by adsorption phenomenon. The most used pesticides in Egypt were selected, such as Malathion, Methomyl Abamectin and, Thiamethoxam. Activated charcoal doped with gold ions was prepared by applying chemical and thermal treatments to activated charcoal using gold nitrate solution. Adsorption of studied pesticide onto activated carbon /Au was mainly by chemical adsorption, forming a complex with the gold metal immobilized on activated carbon surfaces. In addition, the gold atom was considered as a catalyst to cracking the pesticide molecule. Gold activated charcoal is a low cost material due to the use of very low concentrations of gold nitrate solution. its notice the great ability of activated charcoal in removing selected pesticides due to the presence of the positive charge of the gold ion, in addition to other active groups such as functional oxygen and lignin cellulose. The presence of pores of different sizes on the surface of activated charcoal is the driving force for the good adsorption efficiency for the removal of the pesticides under study The surface area of the prepared char as well as the active groups, were determined using infrared spectroscopy and scanning electron microscopy. Some factors affecting the ability of activated charcoal were applied in order to reach the highest adsorption capacity of activated charcoal, such as the weight of the charcoal, the concentration of the pesticide solution, the time of the experiment, and the pH. Experiments showed that the maximum limit revealed by the batch adsorption study for the adsorption of selected insecticides was in contact time (80) minutes at pH (7.70). These promising results were confirmed, and by establishing the practical application of the developed system, the effect of various operating factors with equilibrium, kinetic and thermodynamic studies is evident, using the Langmuir application on the effectiveness of the absorbent material with absorption capacities higher than most other adsorbents.

Keywords: waste water, pesticides pollution, adsorption, activated carbon

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Authors: O. Sunantha, S. Zhenfeng, S. Phattraporn, A. Zeeshan

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The decline of soil organic carbon (SOC) in global agriculture is a critical issue requiring rapid and accurate estimation for informed policymaking. While it is recognized that SOC predictors vary significantly when derived from remote sensing data and environmental variables, identifying the specific parameters most suitable for accurately estimating SOC in diverse agricultural areas remains a challenge. This study utilizes remote sensing data to precisely estimate SOC and identify influential factors in diverse agricultural areas, such as paddy, corn, sugarcane, cassava, and perennial crops. Extreme gradient boosting (XGBoost), random forest (RF), and support vector regression (SVR) models are employed to analyze these factors' impact on SOC estimation. The results show key factors influencing SOC estimation include slope, vegetation indices (EVI), spectral reflectance indices (red index, red edge2), temperature, land use, and surface soil moisture, as indicated by their averaged importance scores across XGBoost, RF, and SVR models. Therefore, using different machine learning algorithms for SOC estimation reveals varying influential factors from remote sensing data and environmental variables. This approach emphasizes feature selection, as different machine learning algorithms identify various key factors from remote sensing data and environmental variables for accurate SOC estimation.

Keywords: factors influencing SOC estimation, remote sensing data, environmental variables, machine learning

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Authors: Hafsi Khebab, Zirari Mounir, Mohamed Nadjib Bouaziz

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High Global Warming Potential refrigerants (HydroFluroCarbons) are one of the worst greenhouse gases used in a wide variety of applications, including refrigeration and air-conditioning. Nanotechnology is a promising field in sustainable energy to reduce energy and ecological resource consumption for HVACR (heat, ventilation, air conditioning, and refrigeration) systems. Most researchers reported an improvement in heat transfer coefficient, Coefficient of performance. In this report, a brief summary has been done on the performance enhancement of the Vapor Compression Refrigeration system using HFC134a with nano refrigerants.

Keywords: nanorefrigerant, HFCs, greenhouse gases, GWP, HVACR systems, energy saving

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Authors: Thirasak Panyaphirawat, Pairoj Sapsmarnwong, Teeratas Pornyungyuen

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This paper presents the findings of an experimental investigation of important machining parameters for the horizontal boring tool modified to mouth with a horizontal lathe machine to bore an overlength workpiece. In order to verify a usability of a modified tool, design of experiment based on Taguchi method is performed. The parameters investigated are spindle speed, feed rate, depth of cut and length of workpiece. Taguchi L9 orthogonal array is selected for four factors three level parameters in order to minimize surface roughness (Ra and Rz) of S45C steel tubes. Signal to noise ratio analysis and analysis of variance (ANOVA) is performed to study an effect of said parameters and to optimize the machine setting for best surface finish. The controlled factors with most effect are depth of cut, spindle speed, length of workpiece, and feed rate in order. The confirmation test is performed to test the optimal setting obtained from Taguchi method and the result is satisfactory.

Keywords: design of experiment, Taguchi design, optimization, analysis of variance, machining parameters, horizontal boring tool

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Authors: O. E. Akinyemi, P. O. Alege, O. O. Ajayi, L. A. Amaghionyediwe, A. A. Ogundipe

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Nigeria as an oil-producing developing country in Africa is one of the many countries that had been subsidizing consumption of fossil fuel. Despite the numerous advantage of this policy ranging from increased energy access, fostering economic and industrial development, protecting the poor households from oil price shocks, political considerations, among others; they have been found to impose economic cost, wasteful, inefficient, create price distortions discourage investment in the energy sector and contribute to environmental pollution. These negative consequences coupled with the fact that the policy had not been very successful at achieving some of its stated objectives, led to a number of organisations and countries such as the Group of 7 (G7), World Bank, International Monetary Fund (IMF), International Energy Agency (IEA), Organisation for Economic Co-operation and Development (OECD), among others call for global effort towards reforming fossil fuel subsidies. This call became necessary in view of seeking ways to harmonise certain existing policies which may by design hamper current effort at tackling environmental concerns such as climate change. This is in addition to driving a green growth strategy and low carbon development in achieving sustainable development. The energy sector is identified to play a vital role. This study thus investigates the prospects of using fuel subsidy reform as a viable tool in driving an economy that de-emphasizes carbon growth in Nigeria. The method used is the Johansen and Engle-Granger two-step Co-integration procedure in order to investigate the existence or otherwise of a long-run equilibrium relationship for the period 1971 to 2011. Its theoretical framework is rooted in the Environmental Kuznet Curve (EKC) hypothesis. In developing three case scenarios (case of subsidy payment, no subsidy payment and effective subsidy), findings from the study supported evidence of a long run sustainable equilibrium model. Also, estimation results reflected that the first and the second scenario do not significantly influence the indicator of environmental quality. The implication of this is that in reforming fuel subsidy to drive environmental quality for an economy like Nigeria, strong and effective regulatory framework (measure that was interacted with fuel subsidy to yield effective subsidy) is essential.

Keywords: environmental quality, fuel subsidy, green growth, low carbon growth strategy

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Authors: Kunal Bhardwaj, Christine Browne

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With the increase in global awareness of the environmental impacts of plastic-based products, there has been a massive drive to reduce our use of these products. Use of plastic-based substrates in electronic circuits has been a matter of concern recently. Plastics provide a very smooth and cheap surface for printing high-performance electronics due to their non-permeability to ink and easy mouldability. In this research, we explore the use of nano cellulose (NC) films in electronics as they provide an advantage of being 100% recyclable and eco-friendly. The main hindrance in the mass adoption of NC film as a substitute for plastic is its higher surface roughness which leads to ink penetration, and dispersion in the channels on the film. This research was conducted to tune the RMS roughness of NC films to a range where they can replace plastics in electronics(310-470nm). We studied the dependence of the surface roughness of the NC film on the following tunable aspects: 1) composition by weight of the NC suspension that is sprayed on a silicon wafer 2) the width and the depth of the channels on the silicon wafer used as a base. Various silicon wafers with channel depths ranging from 6 to 18 um and channel widths ranging from 5 to 500um were used as a base. Spray coating method for NC film production was used and two solutions namely, 1.5wt% NC and a 50-50 NC-CNC (cellulose nanocrystal) mixture in distilled water, were sprayed through a Wagner sprayer system model 117 at an angle of 90 degrees. The silicon wafer was kept on a conveyor moving at a velocity of 1.3+-0.1 cm/sec. Once the suspension was uniformly sprayed, the mould was left to dry in an oven at 50°C overnight. The images of the films were taken with the help of an optical profilometer, Olympus OLS 5000. These images were converted into a ‘.lext’ format and analyzed using Gwyddion, a data and image analysis software. Lowest measured RMS roughness of 291nm was with a 50-50 CNC-NC mixture, sprayed on a silicon wafer with a channel width of 5 µm and a channel depth of 12 µm. Surface roughness values of 320+-17nm were achieved at lower (5 to 10 µm) channel widths on a silicon wafer. This research opened the possibility of the usage of 100% recyclable NC films with an additive (50% CNC) in high-performance electronics. Possibility of using additives like Carboxymethyl Cellulose (CMC) is also being explored due to the hypothesis that CMC would reduce friction amongst fibers, which in turn would lead to better conformations amongst the NC fibers. CMC addition would thus be able to help tune the surface roughness of the NC film to an even greater extent in future.

Keywords: nano cellulose films, electronic circuits, nanocrystals and surface roughness

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Authors: Uche C. Okafor, Nwanneka M. Okpokwu, Felix Nwafor, Carl E. A. Okezie

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Securidaca longepedunculata Fresen (Violet tree) belongs to the family Polygalaceae characterised by papillionaceous purplish flowers. This medicinally valued plant disappears at an alarming rate due to intensified anthropopressure particularly the unregulated manner of subterranean plant parts' collection from natural stands. Some indiscriminately harvested plants bear seeds containing both mature and immature zygotic embryos that are often discarded. Here, such seeds are collected for this experiment. Seeds were collected, washed, de-coated, and dipped in 70 % (v/v) ethanol for 30 s followed by rising in 5 % solution sodium hypochlorite, containing two drops of tween 20, for another 25 min. Mature zygotic embryos (MZEs) were excised from seeds and cultured in two basal media (MS and B5), three carbon sources (sucrose, glucose and fructose) at five concentrations (0-40 g/L) while immature zygotic embryos (iMZEs) were composed on similar basal media and carbon source supplemented with 0-2 mg/L Benzylaminopurine (BAP) and 0-2 mg/L Indole acetic acid (IAA). MZEs cultured on MS + 30g/L sucrose differed significantly from other treatments at p≤0.05 with maximum percent sprouting (85.24± 5.67 %) and shoot length (7.53±0.67 cm). MZEs culture had the maximum percent sprouting (85.24± 5.67 %) and shoot length (7.53±0.67 cm) in medium containing MS+ 30g L-1 sucrose. iMZEs on the other hand had maximum growth on MS + 40g/L sucrose supplemented with 1.5 mg/L IAA+ 1.0 mg/L BAP. This study is a geared towards creating an alternative path for the maximum production of plants in vitro, thereby, preventing the plants from disappearing.

Keywords: Gamborg's medium, Murashige and Skoog medium, Securidaca longepedunculata, zygotic embryos

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Authors: Jean-Philippe Gagnon, Benjamin Saute, Stéphane Boubanga-Tombet

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Infrared thermal imaging is used for a wide range of applications, especially in the combustion domain. However, it is well known that most combustion gases such as carbon dioxide (CO₂), water vapor (H₂O), and carbon monoxide (CO) selectively absorb/emit infrared radiation at discrete energies, i.e., over a very narrow spectral range. Therefore, temperature profiles of most combustion processes derived from conventional broadband imaging are inaccurate without prior knowledge or assumptions about the spectral emissivity properties of the combustion gases. Using spectral filters allows estimating these critical emissivity parameters in addition to providing selectivity regarding the chemical nature of the combustion gases. However, due to the turbulent nature of most flames, it is crucial that such information be obtained without sacrificing temporal resolution. For this reason, Telops has developed a time-resolved multispectral imaging system which combines a high-performance broadband camera synchronized with a rotating spectral filter wheel. In order to illustrate the benefits of using this system to characterize combustion experiments, measurements were carried out using a Telops MS-IR MW on a very simple combustion system: a wood fire. The temperature profiles calculated using the spectral information from the different channels were compared with corresponding temperature profiles obtained with conventional broadband imaging. The results illustrate the benefits of the Telops MS-IR cameras for the characterization of laminar and turbulent combustion systems at a high temporal resolution.

Keywords: infrared, multispectral, fire, broadband, gas temperature, IR camera

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Authors: Shimaa A. Higazy, Olfat E. El-Azabawy, Ahmed M. Al-Sabagh, Notaila M. Nasser, Eman A. Khamis

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In this work, two novel Schiff base polymers (PSB1 and PSB₂) with extra-high protective barrier features were facilely prepared via Polycondensation reactions. They were applied for the first time as effective corrosion inhibitors in the sour corrosive media of petroleum environments containing hydrogen sulfide (H₂S) gas. For studying the polymers' inhibitive action on the carbon steel, numerous corrosion testing methods including potentiodynamic polarization (PDP), open circuit potential, and electrochemical impedance spectroscopy (EIS) have been employed at various temperatures (298-328 K) in the oil wells formation water with H₂S concentrations of 100, 400, and 700 ppm as aggressive media. The activation energy (Ea) and other thermodynamic parameters were computed to describe the mechanism of adsorption. The corrosion morphological traits and steel samples' surfaces composition were analyzed by field emission scanning electron microscope and energy dispersive X-ray analysis. The PSB2 inhibited sour corrosion more effectively than PSB1 when subjected to electrochemical testing. The 100 ppm concentration of PSB2 exhibited 82.18 % and 81.14 % inhibition efficiencies at 298 K in PDP and EIS measurements, respectively. While at 328 K, the inhibition efficiencies were 61.85 % and 67.4 % at the same dosage and measurements. These poly Schiff bases exhibited fascinating performance as corrosion inhibitors in sour environment. They provide a great corrosion inhibition platform for the sustainable future environment.

Keywords: schiff base polymers, corrosion inhibitors, sour corrosive media, potentiodynamic polarization, H₂S concentrations

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Authors: Abdullah Alotaiq, David Wallom, Malcolm McCulloch

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This study presents an archetype-based approach to designing effective strategies for low-carbon transitions in the power sector. To achieve global energy transition goals, a renewable energy transition is critical, and understanding diverse energy landscapes across different countries is essential to design effective renewable energy policies and strategies. Using a clustering approach, this study identifies 12 energy archetypes based on the electricity mix, socio-economic indicators, and renewable energy contribution potential of 187 UN countries. Each archetype is characterized by distinct challenges and opportunities, ranging from high dependence on fossil fuels to low electricity access, low economic growth, and insufficient contribution potential of renewables. Archetype A, for instance, consists of countries with low electricity access, high poverty rates, and limited power infrastructure, while Archetype J comprises developed countries with high electricity demand and installed renewables. The study findings have significant implications for renewable energy policymaking and investment decisions, with policymakers and investors able to use the archetype approach to identify suitable renewable energy policies and measures and assess renewable energy potential and risks. Overall, the archetype approach provides a comprehensive framework for understanding diverse energy landscapes and accelerating decarbonisation of the power sector.

Keywords: fossil fuels, power plants, energy transition, renewable energy, archetypes

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Authors: I. Sin, H. Kim, S. Park

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Fin-tube heat exchangers have grooves inside tubes to improve heat exchange performance. However, during the tube expansion process, heat exchange efficiency is decreased due to large deformation of tube inner grooves. Therefore, the objective of this study is to design a tube expander with groove shapes on its outer surface to minimize deformation of the inner grooves in copper tube expansion for fin-tube heat exchangers. In order to achieve this goal, first, we have tried to calculate tube inner groove deformation by the currently used tube expander without groove shapes on its surface. The tube inner groove deformation was acquired by elastoplastic finite element analysis from the boundary conditions with one tube end fixed and friction between the tube and tube expander (friction coefficient: 0.15). The tube expansion process was simulated by inserting the tube expander into the tube with a speed of 90 mm/s. The analysis results showed that tube inner groove heights were decreased by approximately 8 % from 0.15 mm to 0.138 mm with stress concentrations observed at the groove end, consistent with experimental results. Based on the current results, we are trying to design a novel shape of the tube expander with grooves to further reduce deformation tube inner grooves in copper tube expansion. For this, we will select major design variables of tube expander groove shapes by conducting sensitivity analysis and then optimize the design variables using the Taguchi method.

Keywords: tube expansion, tube expander, heat exchanger, finite element

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Authors: Sanghamitra Acharya, Suwarna Datar

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Extensive use of digital and smart communication createsprolong expose of unwanted electromagnetic (EM) radiations. This harmful radiation creates not only malfunctioning of nearby electronic gadgets but also severely affects a human being. So, a suitable microwave absorbing material (MAM) becomes a necessary urge in the field of stealth and radar technology. Initially, Aluminum based hexa ferrite was prepared by sol-gel technique and for carbon derived composite was prepared by the simple one port chemical reduction method. Finally, composite films of Poly (Vinylidene) Fluoride (PVDF) are prepared by simple gel casting technique. Present work demands that aluminum-based hexaferrite phase conjugated with graphene in PVDF matrix becomes a suitable candidate both in commercially important X and Ku band. The structural and morphological nature was characterized by X-Ray diffraction (XRD), Field emission-scanning electron microscope (FESEM) and Raman spectra which conforms that 30-40 nm particles are well decorated over graphene sheet. Magnetic force microscopy (MFM) and conducting force microscopy (CFM) study further conforms the magnetic and conducting nature of composite. Finally, shielding effectiveness (SE) of the composite film was studied by using Vector network analyzer (VNA) both in X band and Ku band frequency range and found to be more than 30 dB and 40 dB, respectively. As prepared composite films are excellent microwave absorbers.

Keywords: carbon nanocomposite, microwave absorbing material, electromagnetic shielding, hexaferrite

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Authors: Joon Y. Lee, Seung H. Shin, Ho H. Chun, Wan K. Jo

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Poly vinyl acetate (PVA)-based titania (TiO2)–carbon nanotube composite nanofibers (PVA-TCCNs) with various PVA-to-solvent ratios and PVA-based TiO2 composite nanofibers (PVA-TN) were synthesized using an electrospinning process, followed by thermal treatment. The photocatalytic activities of these nanofibers in the degradation of airborne monocyclic aromatics under visible-light irradiation were examined. This study focuses on the application of these photocatalysts to the degradation of the target compounds at sub-part-per-million indoor air concentrations. The characteristics of the photocatalysts were examined using scanning electron microscopy, X-ray diffraction, ultraviolet-visible spectroscopy, and Fourier-transform infrared spectroscopy. For all the target compounds, the PVA-TCCNs showed photocatalytic degradation efficiencies superior to those of the reference PVA-TN. Specifically, the average photocatalytic degradation efficiencies for benzene, toluene, ethyl benzene, and o-xylene (BTEX) obtained using the PVA-TCCNs with a PVA-to-solvent ratio of 0.3 (PVA-TCCN-0.3) were 11%, 59%, 89%, and 92%, respectively, whereas those observed using PVA-TNs were 5%, 9%, 28%, and 32%, respectively. PVA-TCCN-0.3 displayed the highest photocatalytic degradation efficiency for BTEX, suggesting the presence of an optimal PVA-to-solvent ratio for the synthesis of PVA-TCCNs. The average photocatalytic efficiencies for BTEX decreased from 11% to 4%, 59% to 18%, 89% to 37%, and 92% to 53%, respectively, when the flow rate was increased from 1.0 to 4.0 L min1. In addition, the average photocatalytic efficiencies for BTEX increased 11% to ~0%, 59% to 3%, 89% to 7%, and 92% to 13% , respectively, when the input concentration increased from 0.1 to 1.0 ppm. The prepared PVA-TCCNs were effective for the purification of airborne aromatics at indoor concentration levels, particularly when the operating conditions were optimized.

Keywords: mixing ratio, nanofiber, polymer, reference photocatalyst

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Authors: Zhenxiang Zhou

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The triose phosphate utilisation (TPU) limitation to leaf photosynthesis is a biochemical process concerning the sub-foliar carbon sink-source (im)balance, in which photorespiration-associated amino acids exports provide an additional outlet for carbon and increases leaf photosynthetic rate. However, whether this process is regulated by whole-plant sink-source relations and nitrogen budgets remains unclear. We address this question by model analyses of gas-exchange data measured on leaves at three growth stages of rice plants grown at two-nitrogen levels, where three means (leaf-colour modification, adaxial vs abaxial measurements, and panicle pruning) were explored to alter source-sink ratios. Higher specific leaf nitrogen (SLN) resulted in higher rates of TPU and also led to the TPU limitation occurring at a lower intercellular CO2 concentration. Photorespiratory nitrogen assimilation was greater in higher-nitrogen leaves but became smaller in cases associated with yellower-leaf modification, abaxial measurement, or panicle pruning. The feedback inhibition of panicle pruning on rates of TPU was not always observed because panicle pruning blocked nitrogen remobilisation from leaves to grains, and the increased SLN masked the feedback inhibition. The (sub)foliar TPU limitation can be modulated by whole-plant source-sink ratios and nitrogen budgets during rice grain filling, suggesting a close link between sub-foliar and whole-plant sink limitations.

Keywords: triose phosphate utilization, sink limitation, panicle pruning, oryza sativa

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Authors: A. Rezaei, M. Huisman, W. Van Paepegem

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Atomic interactions in molecular systems are mainly studied by particle mechanics. Nevertheless, researches have also put on considerable effort to simulate them using continuum methods. In early 2000, simple equivalent finite element models have been developed to study the mechanical properties of carbon nanotubes and graphene in composite materials. Afterward, many researchers have employed similar structural simulation approaches to obtain mechanical properties of nanostructured materials, to simplify interface behavior of fiber-reinforced composites, and to simulate defects in carbon nanotubes or graphene sheets, etc. These structural approaches, however, are limited to small deformations due to complicated local rotational coordinates. This article proposes a method for the finite element simulation of molecular mechanics. For ease in addressing the approach, here it is called Structural Finite Element Molecular Modeling (SFEMM). SFEMM method improves the available structural approaches for large deformations, without using any rotational degrees of freedom. Moreover, the method simulates molecular conformation, which is a big advantage over the previous approaches. Technically, this method uses nonlinear multipoint constraints to simulate kinematics of the atomic multibody interactions. Only truss elements are employed, and the bond potentials are implemented through constitutive material models. Because the equilibrium bond- length, bond angles, and bond-torsion potential energies are intrinsic material parameters, the model is independent of initial strains or stresses. In this paper, the SFEMM method has been implemented in ABAQUS finite element software. The constraints and material behaviors are modeled through two Fortran subroutines. The method is verified for the bond-stretch, bond-angle and bond-torsion of carbon atoms. Furthermore, the capability of the method in the conformation simulation of molecular structures is demonstrated via a case study of a graphene sheet. Briefly, SFEMM builds up a framework that offers more flexible features over the conventional molecular finite element models, serving the structural relaxation modeling and large deformations without incorporating local rotational degrees of freedom. Potentially, the method is a big step towards comprehensive molecular modeling with finite element technique, and thereby concurrently coupling an atomistic domain to a solid continuum domain within a single finite element platform.

Keywords: finite element, large deformation, molecular mechanics, structural method

Procedia PDF Downloads 140