Search results for: offshore wind energy
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 9113

Search results for: offshore wind energy

4703 Mesocarbon Microbeads Modification of Stainless-Steel Current Collector to Stabilize Lithium Deposition and Improve the Electrochemical Performance of Anode Solid-State Lithium Hybrid Battery

Authors: Abebe Taye

Abstract:

The interest in enhancing the performance of all-solid-state batteries featuring lithium metal anodes as a potential alternative to traditional lithium-ion batteries has prompted exploration into new avenues. A promising strategy involves transforming lithium-ion batteries into hybrid configurations by integrating lithium-ion and lithium-metal solid-state components. This study is focused on achieving stable lithium deposition and advancing the electrochemical capabilities of solid-state lithium hybrid batteries with anodes by incorporating mesocarbon microbeads (MCMBs) blended with silver nanoparticles. To achieve this, mesocarbon microbeads (MCMBs) blended with silver nanoparticles are coated on stainless-steel current collectors. These samples undergo a battery of analyses employing diverse techniques. Surface morphology is studied through scanning electron microscopy (SEM). The electrochemical behavior of the coated samples is evaluated in both half-cell and full-cell setups utilizing an argyrodite-type sulfide electrolyte. The stability of MCMBs in the electrolyte is assessed using electrochemical impedance spectroscopy (EIS). Additional insights into the composition are gleaned through X-ray photoelectron spectroscopy (XPS), Raman spectroscopy, and energy-dispersive X-ray spectroscopy (EDS). At an ultra-low N/P ratio of 0.26, stability is upheld for over 100 charge/discharge cycles in half-cells. When applied in a full-cell configuration, the hybrid anode preserves 60.1% of its capacity after 80 cycles at 0.3 C under a low N/P ratio of 0.45. In sharp contrast, the capacity retention of the cell using untreated MCMBs declines to 20.2% after a mere 60 cycles. The introduction of mesocarbon microbeads (MCMBs) combined with silver nanoparticles into the hybrid anode of solid-state lithium batteries substantially elevates their stability and electrochemical performance. This approach ensures consistent lithium deposition and removal, mitigating dendrite growth and the accumulation of inactive lithium. The findings from this investigation hold significant value in elevating the reversibility and energy density of lithium-ion batteries, thereby making noteworthy contributions to the advancement of more efficient energy storage systems.

Keywords: MCMB, lithium metal, hybrid anode, silver nanoparticle, cycling stability

Procedia PDF Downloads 66
4702 Effect of Rapid Thermal Annealing on the Optical Properties of InAs Quantum Dots Grown on (100) and (311)B GaAs Substrates by Molecular Beam Epitaxy

Authors: Amjad Almunyif, Amra Alhassni, Sultan Alhassan, Maryam Al Huwayz, Saud Alotaibi, Abdulaziz Almalki, Mohamed Henini

Abstract:

The effect of rapid thermal annealing (RTA) on the optical properties of InAs quantum dots (QDs) grown at an As overpressure of 2x 10⁻⁶ Torr by molecular beam epitaxy (MBE) on (100) and (311)B GaAs substrates was investigated using photoluminescence (PL) technique. PL results showed that for the as-grown samples, the QDs grown on the high index plane (311)B have lower PL intensity and lower full width at half maximum (FWHM) than those grown on the conventional (100) plane. The latter demonstrates that the (311)B QDs have better size uniformity than (100) QDs. Compared with as-grown samples, a blue-shift was observed for all samples with increasing annealing temperature from 600°C to 700°C. For (100) samples, a narrowing of the FWHM was observed with increasing annealing temperature from 600°C to 700°C. However, in (311)B samples, the FWHM showed a different behaviour; it slightly increased when the samples were annealed at 600°C and then decreased when the annealing temperature increased to 700°C. As expected, the PL peak intensity for all samples increased when the laser excitation power increased. The PL peak energy temperature dependence showed a strong redshift when the temperature was increased from 10 K to 120 K. The PL peak energy exhibited an abnormal S-shape behaviour as a function of temperature for all samples. Most samples exhibited a significant enhancement in their activation energies when annealed at 600°C and 700°C, suggesting that annealing annihilated defects created during sample growth.

Keywords: RTA, QDs, InAs, MBE

Procedia PDF Downloads 173
4701 On Compression Properties of Honeycomb Structures Using Flax/PLA Composite as Core Material

Authors: S. Alsubari, M. Y. M. Zuhri, S. M. Sapuan, M. R. Ishaks

Abstract:

Sandwich structures based on cellular cores are increasingly being utilized as energy-absorbing components in the industry. However, determining ideal structural configurations remains challenging. This chapter compares the compression properties of flax fiber-reinforced polylactic acid (PLA) of empty honeycomb core, foam-filled honeycomb and double cell wall square interlocking core sandwich structure under quasi-static compression loading. The square interlocking core is fabricated through a slotting technique, whereas the honeycomb core is made using a corrugated mold that was initially used to create the corrugated core composite profile, which is then cut into corrugated webs and assembled to form the honeycomb core. The sandwich structures are tested at a crosshead displacement rate of 2 mm/min. The experimental results showed that honeycomb outperformed the square interlocking core in terms of their strength capability and SEA by around 14% and 34%, respectively. It is observed that the foam-filled honeycomb collapse in a progressive mode, exhibiting noticeable advantages over the empty honeycomb; this is attributed to the interaction between the honeycomb wall and foam filler. Interestingly, the average SEAs of foam-filled and empty honeycomb cores have no significant difference, around 8.7kJ/kg and 8.2kJ/kg, respectively. In contrast, its strength capability is clearly pronounced, in which the foam-filled core outperforms the empty counterparts by around 33%. Finally, the results for empty and foam-filled cores were significantly superior to aluminum cores published in the literature.

Keywords: compressive strength, flax, honeycomb core, specific energy absorption

Procedia PDF Downloads 81
4700 Determination of Cohesive Zone Model’s Parameters Based On the Uniaxial Stress-Strain Curve

Authors: Y. J. Wang, C. Q. Ru

Abstract:

A key issue of cohesive zone models is how to determine the cohesive zone model (CZM) parameters based on real material test data. In this paper, uniaxial nominal stress-strain curve (SS curve) is used to determine two key parameters of a cohesive zone model: the maximum traction and the area under the curve of traction-separation law (TSL). To this end, the true SS curve is obtained based on the nominal SS curve, and the relationship between the nominal SS curve and TSL is derived based on an assumption that the stress for cracking should be the same in both CZM and the real material. In particular, the true SS curve after necking is derived from the nominal SS curve by taking the average of the power law extrapolation and the linear extrapolation, and a damage factor is introduced to offset the true stress reduction caused by the voids generated at the necking zone. The maximum traction of the TSL is equal to the maximum true stress calculated based on the damage factor at the end of hardening. In addition, a simple specimen is simulated by Abaqus/Standard to calculate the critical J-integral, and the fracture energy calculated by the critical J-integral represents the stored strain energy in the necking zone calculated by the true SS curve. Finally, the CZM parameters obtained by the present method are compared to those used in a previous related work for a simulation of the drop-weight tear test.

Keywords: dynamic fracture, cohesive zone model, traction-separation law, stress-strain curve, J-integral

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4699 Ammonia Cracking: Catalysts and Process Configurations for Enhanced Performance

Authors: Frea Van Steenweghen, Lander Hollevoet, Johan A. Martens

Abstract:

Compared to other hydrogen (H₂) carriers, ammonia (NH₃) is one of the most promising carriers as it contains 17.6 wt% hydrogen. It is easily liquefied at ≈ 9–10 bar pressure at ambient temperature. More importantly, NH₃ is a carbon-free hydrogen carrier with no CO₂ emission at final decomposition. Ammonia has a well-defined regulatory framework and a good track record regarding safety concerns. Furthermore, the industry already has an existing transport infrastructure consisting of pipelines, tank trucks and shipping technology, as ammonia has been manufactured and distributed around the world for over a century. While NH₃ synthesis and transportation technological solutions are at hand, a missing link in the hydrogen delivery scheme from ammonia is an energy-lean and efficient technology for cracking ammonia into H₂ and N₂. The most explored option for ammonia decomposition is thermo-catalytic cracking which is, by itself, the most energy-efficient approach compared to other technologies, such as plasma and electrolysis, as it is the most energy-lean and robust option. The decomposition reaction is favoured only at high temperatures (> 300°C) and low pressures (1 bar) as the thermocatalytic ammonia cracking process is faced with thermodynamic limitations. At 350°C, the thermodynamic equilibrium at 1 bar pressure limits the conversion to 99%. Gaining additional conversion up to e.g. 99.9% necessitates heating to ca. 530°C. However, reaching thermodynamic equilibrium is infeasible as a sufficient driving force is needed, requiring even higher temperatures. Limiting the conversion below the equilibrium composition is a more economical option. Thermocatalytic ammonia cracking is documented in scientific literature. Among the investigated metal catalysts (Ru, Co, Ni, Fe, …), ruthenium is known to be most active for ammonia decomposition with an onset of cracking activity around 350°C. For establishing > 99% conversion reaction, temperatures close to 600°C are required. Such high temperatures are likely to reduce the round-trip efficiency but also the catalyst lifetime because of the sintering of the supported metal phase. In this research, the first focus was on catalyst bed design, avoiding diffusion limitation. Experiments in our packed bed tubular reactor set-up showed that extragranular diffusion limitations occur at low concentrations of NH₃ when reaching high conversion, a phenomenon often overlooked in experimental work. A second focus was thermocatalyst development for ammonia cracking, avoiding the use of noble metals. To this aim, candidate metals and mixtures were deposited on a range of supports. Sintering resistance at high temperatures and the basicity of the support were found to be crucial catalyst properties. The catalytic activity was promoted by adding alkaline and alkaline earth metals. A third focus was studying the optimum process configuration by process simulations. A trade-off between conversion and favorable operational conditions (i.e. low pressure and high temperature) may lead to different process configurations, each with its own pros and cons. For example, high-pressure cracking would eliminate the need for post-compression but is detrimental for the thermodynamic equilibrium, leading to an optimum in cracking pressure in terms of energy cost.

Keywords: ammonia cracking, catalyst research, kinetics, process simulation, thermodynamic equilibrium

Procedia PDF Downloads 62
4698 Application of Molecular Materials in the Manufacture of Flexible and Organic Devices for Photovoltaic Applications

Authors: Mariana Gomez Gomez, Maria Elena Sanchez Vergara

Abstract:

Many sustainable approaches to generate electric energy have emerged in the last few decades; one of them is through solar cells. Yet, this also has the disadvantage of highly polluting inorganic semiconductor manufacturing processes. Therefore, the use of molecular semiconductors must be considered. In this work, allene compounds C24H26O4 and C24H26O5 were used as dopants to manufacture semiconductors films based on PbPc by high-vacuum evaporation technique. IR spectroscopy was carried out to determine the phase and any significant chemical changes which may occur during the thermal evaporation. According to UV-visible spectroscopy and Tauc’s model, the deposition process generated thin films with an activation energy range of 1.47 to 1.55 eV for direct transitions and 1.29 to 1.33 eV for indirect transitions. These values place the manufactured films within the range of low bandgap semiconductors. The flexible devices were manufactured: polyethylene terephthalate (PET), Indium tin oxide (ITO)/organic semiconductor/ Cubic Close Packed (CCP). The characterization of the devices was carried out by evaluating electrical conductivity using the four-probe collinear method. I-V curves were obtained under different lighting conditions at room temperature. OS1 (PbPc/C24H26O4) showed an Ohmic behavior, while OS2 (PbPc/C24H26O5) reached higher current values ​​at lower voltages. The results obtained show that the semiconductors devices doped with allene compounds can be used in the manufacture of optoelectronic devices.

Keywords: electrical properties, optical gap, phthalocyanine, thin film.

Procedia PDF Downloads 246
4697 Thermal Insulating Silicate Materials Suitable for Thermal Insulation and Rehabilitation Structures

Authors: Jitka Hroudová, Martin Sedlmajer, Jiří Zach

Abstract:

Problems insulation of building structures is often closely connected with the problem of moisture remediation. In the case of historic buildings or if only part of the redevelopment of envelope of structures, it is not possible to apply the classical external thermal insulation composite systems. This application is mostly effective thermal insulation plasters with high porosity and controlled capillary properties which assures improvement of thermal properties construction, its diffusion openness towards the external environment and suitable treatment capillary properties of preventing the penetration of liquid moisture and salts thereof toward the outer surface of the structure. With respect to the current trend of reducing the energy consumption of building structures and reduce the production of CO2 is necessary to develop capillary-active materials characterized by their low density, low thermal conductivity while maintaining good mechanical properties. The aim of researchers at the Faculty of Civil Engineering, Brno University of Technology is the development and study of hygrothermal behaviour of optimal materials for thermal insulation and rehabilitation of building structures with the possible use of alternative, less energy demanding binders in comparison with conventional, frequently used binder, which represents cement. The paper describes the evaluation of research activities aimed at the development of thermal insulation and repair materials using lightweight aggregate and alternative binders such as metakaolin and finely ground fly ash.

Keywords: thermal insulating plasters, rehabilitation materials, thermal conductivity, lightweight aggregate, alternative binders.

Procedia PDF Downloads 296
4696 System Transformation: Transitioning towards Low Carbon, Resource Efficient, and Circular Economy for Global Sustainability

Authors: Anthony Halog

Abstract:

In the coming decades the world that we know today will be drastically transformed. Population and economic growth, particularly in developing countries, are radically changing the demand for food and natural resources. Due to the transformations caused by these megatrends, especially economic growth which is rapidly expanding the middle class and changing consumption patterns worldwide, it is expected that this will result to an increase of approximately 40 percent in the demand for food, water, energy and other resources in the next decades. To fulfill this demand in a sustainable and efficient manner while avoiding food and water scarcity as well as environmental catastrophes in the near future, some industries, particularly the ones involved in food and energy production, have to drastically change its current production systems towards circular and green economy. In Australia, the agri-food industry has played a very important role in the scenario described above. It is one of the major food exporters in the world, supplying fast growing international markets in Asia and the Middle East. Though the Australian food supply chains are economically and technologically developed, it has been facing enduring challenges about its international competitiveness and environmental burdens caused by its production processes. An integrated framework for sustainability assessment is needed to precisely identify inefficiencies and environmental impacts created during food production processes. This research proposes a combination of industrial ecology and systems science based methods and tools intending to develop a novel and useful methodological framework for life cycle sustainability analysis of the agri-food industry. The presentation highlights circular economy paradigm aiming to implement sustainable industrial processes to transform the current industrial model of agri-food supply chains. The results are expected to support government policy makers, business decision makers and other stakeholders involved in agri-food-energy production system in pursuit of green and circular economy. The framework will assist future life cycle and integrated sustainability analysis and eco-redesign of food and other industrial systems.

Keywords: circular economy, eco-efficiency, agri-food systems, green economy, life cycle sustainability assessment

Procedia PDF Downloads 277
4695 Climate Change and Economic Performance in Selected Oil-Producing African Countries: A Trend Analysis Approach

Authors: Waheed O. Majekodunmi

Abstract:

Climate change is a real global phenomenon and an unquestionable threat to our quest for a healthy and livable planet. It is now regarded as potentially the most monumental environmental challenge people and the planet will be confronted with over the next centuries. Expectedly, climate change mitigation was one of the central themes of COP 28. Despite contributing the least to climate change, Africa is and remains the hardest hit by the negative consequences of climate change including poor growth performance. Currently, it is being hypothesized that the high level of vulnerability and exposure to climate-related disasters, low adaptive capacity against global warming and high mitigation costs of climate change across the continent could be linked to the recent abysmal economic performance of African countries, especially in oil-producing countries where greenhouse gas emissions, is potentially more prevalent. This paper examines the impact of climate change on the economic performance of selected oil-producing countries in Africa using evidence from Nigeria, Algeria and Angola. The objective of the study is to determine whether or not climate change influences the economic performance of oil-producing countries in Africa by examining the nexus between economic growth and climate-related variables. The study seeks to investigate the effect of climate change on the pace of economic growth in African oil-producing countries. To achieve the research objectives, this study utilizes a quantitative approach by using historical and current secondary data sets to determine the relationship between climate-related variables and economic growth variables in the selected countries. The study employed numbers, percentages, tables and trend graphs to explain the trends or common patterns between climate change, economic growth and determinants of economic growth: governance effectiveness, infrastructure, macroeconomic stability and regulatory efficiency. Results from the empirical analysis of data show that the trends of economic growth and climate-related variables in the selected oil-producing countries are in the opposite directions as the increasing share of renewable energy sources in total energy consumption and the reduction in greenhouse gas emissions per capita in the oil-producing countries did not translate to higher economic growth. Further findings show that annual surface temperatures in the selected countries do not share similar trends with the food imports ratio and GDP per capita annual growth rate suggesting that climate change does not impact significantly agricultural productivity and economic growth in oil-producing countries in Africa. Annual surface temperature was also found to not share a similar pattern with governance effectiveness, macroeconomic stability and regulatory efficiency reinforcing the claim that some economic growth variables are independent of climate change. The policy implication of this research is that oil-producing African countries need to focus more on improving the macroeconomic environment and streamlining governance and institutional processes to boost their economic performance before considering the adoption of climate change adaptation and mitigation strategies.

Keywords: climate change, climate vulnerability, economic growth, greenhouse gas emissions per capita, oil-producing countries, share of renewable energy in total energy consumption

Procedia PDF Downloads 46
4694 Production of Biogas from Organic Wastes Using Plastic Biodigesternoura

Authors: Oladipo Oluwaseun Peter

Abstract:

Daily consumption of crude oil is alarming as a result of increasing demand for energy. Waste generation tends to rise with the level of economic advancement of a nation. Hence, this project work researches how wastes which could pose toxic if left unattended to can be processed through biodigestion in order to generate biofuel which could serve as a good substitute for petroleum, a non renewable energy source, so as to reduce over-dependence on petroleum and to prevent environmental pollution. Anaerobic digestion was carried out on organic wastes comprising brewery spent grains, rice husks and poultry droppings in a plastic biodigester of 1000 liters volume using the poultry droppings as a natural inoculums source. The feed composition in ratio 5:3:2, spent grain, rice husks and poultry droppings were mixed with water in the ratio 1:6. Thus, 600 Kg of water was used to prepare the slurry with 100 Kg of feed materials. A plastic biodigester was successfully constructed, and the problem of corrosion and rusting were completely overcome as a result of the use of non-corroding materials of construction. A reasonable quantity of biogas, 33.63m3, was generated over a period of 60 days of biodigestion. The bioslurry was processed through two different process routes; evaporation and filteration. Evaporation process of analysis shows high values of 0.64%, 2.11% and 0.034% for nitrogen, phosphorous and potassium respectively, while filteration process gives 00.61%, 1.93% and 0.026% for nitrogen, phosphorous and potassium respectively.

Keywords: biodigestion, biofuel, digestion, slurry, biogas

Procedia PDF Downloads 373
4693 Degradation of Different Organic Contaminates Using Corona Discharge Plasma

Authors: A. H. El-Shazly, A. El-Tayeb, M. F. Elkady, Mona G. E. Ibrahim, Abdelazim M. Negm

Abstract:

In this paper, corona discharge plasma reactor was used for degradation of organic pollution in aqueous solutions in batch reactor. This work examines the possibility of increasing the organic pollution removal efficiency from wastewater using non-thermal plasma. Three types of organic pollution phenol, acid blue 25 and methylene blue are presented to investigate experimentally the amount of organic pollution removal efficiency from wastewater. Measurement results for phenol degradation percentage are 71% in 35 min and 96% when its residence time is 60 min. In addition, the degradation behavior of acid blue 25 utilizing dual pin-to-plate corona discharge plasma system displays a removal efficiency of 82% in 11 min. The complete decolorization was accomplished in 35 min for concentration of acid blue 25 up to 100 ppm. Furthermore, the methylene blue degradation touched up to 85% during 35 min treatment in corona discharge plasma a batch reactor system. The decolorization ratio, conductivity, corona current and discharge energy are considered at various concentration molarity for AlCl3, CaCl2, KCl and NaCl under different molar concentration. It was observed that the attendance of salts at the same concentration level considerably diminished the rate and the extent of decolorization. The research presented that the corona system could be positively utilized in a diversity of organically contaminated at diverse concentrations. Energy consumption requirements for decolorization was considered. The consequences will be valuable for designing the plasma treatment systems appropriate for industrial wastewaters.

Keywords: wastewater treatment, corona discharge, non-thermal plasma, organic pollution

Procedia PDF Downloads 331
4692 Simulation of Turboexpander Potential in a City Gate Station under Variations of Feed Characteristic

Authors: Tarannom Parhizkar, Halle Bakhteeyar

Abstract:

This paper presents a feasibility assessment of an expansion system applied to the natural gas transportation process in Iran. Power can be generated from the pressure energy of natural gas along its supply chain at various pressure reduction points by using turboexpanders. This technology is being applied in different countries around the world. The system consists of a turboexpander reducing the natural gas pressure and providing mechanical energy to drive electric generator. Moreover, gas pre-heating, required to prevent hydrate formation, is performed upstream of expansion stage using burner. The city gate station (CGS) has a nominal flow rate in range of 45000 to 270000 cubic meters per hour and a pressure reduction from maximum 62 bar at the upstream to 6 bar. Due to variable feed pressure and temperature in this station sensitivity analysis of generated electricity and required heat is performed. Results show that plant gain is more sensible to pressure variation than temperature changes. Furthermore, using turboexpander to reduce the pressure result in an electrical generation of 2757 to 17574 kW with the value of approximately 4 million US$ per year. Moreover, the required heat range to prevent a hydrate formation is almost 2189 to 14157 kW. To provide this heat, a burner is used with a maximum annual cost of 268,640 $ burner fuel. Therefore, the actual annual benefit of proposed plant modification is approximately over 6,5 million US$.

Keywords: feasibility study, simulation, turboexpander, feed characteristic

Procedia PDF Downloads 495
4691 Integrated Evaluation of Green Design and Green Manufacturing Processes Using a Mathematical Model

Authors: Yuan-Jye Tseng, Shin-Han Lin

Abstract:

In this research, a mathematical model for integrated evaluation of green design and green manufacturing processes is presented. To design a product, there can be alternative options to design the detailed components to fulfill the same product requirement. In the design alternative cases, the components of the product can be designed with different materials and detailed specifications. If several design alternative cases are proposed, the different materials and specifications can affect the manufacturing processes. In this paper, a new concept for integrating green design and green manufacturing processes is presented. A green design can be determined based the manufacturing processes of the designed product by evaluating the green criteria including energy usage and environmental impact, in addition to the traditional criteria of manufacturing cost. With this concept, a mathematical model is developed to find the green design and the associated green manufacturing processes. In the mathematical model, the cost items include material cost, manufacturing cost, and green related cost. The green related cost items include energy cost and environmental cost. The objective is to find the decisions of green design and green manufacturing processes to achieve the minimized total cost. In practical applications, the decision-making can be made to select a good green design case and its green manufacturing processes. In this presentation, an example product is illustrated. It shows that the model is practical and useful for integrated evaluation of green design and green manufacturing processes.

Keywords: supply chain management, green supply chain, green design, green manufacturing, mathematical model

Procedia PDF Downloads 804
4690 Large Scale Production of Polyhydroxyalkanoates (PHAs) from Waste Water: A Study of Techno-Economics, Energy Use, and Greenhouse Gas Emissions

Authors: Cora Fernandez Dacosta, John A. Posada, Andrea Ramirez

Abstract:

The biodegradable family of polymers polyhydroxyalkanoates are interesting substitutes for convectional fossil-based plastics. However, the manufacturing and environmental impacts associated with their production via intracellular bacterial fermentation are strongly dependent on the raw material used and on energy consumption during the extraction process, limiting their potential for commercialization. Industrial wastewater is studied in this paper as a promising alternative feedstock for waste valorization. Based on results from laboratory and pilot-scale experiments, a conceptual process design, techno-economic analysis and life cycle assessment are developed for the large-scale production of the most common type of polyhydroxyalkanoate, polyhydroxbutyrate. Intracellular polyhydroxybutyrate is obtained via fermentation of microbial community present in industrial wastewater and the downstream processing is based on chemical digestion with surfactant and hypochlorite. The economic potential and environmental performance results help identifying bottlenecks and best opportunities to scale-up the process prior to industrial implementation. The outcome of this research indicates that the fermentation of wastewater towards PHB presents advantages compared to traditional PHAs production from sugars because the null environmental burdens and financial costs of the raw material in the bioplastic production process. Nevertheless, process optimization is still required to compete with the petrochemicals counterparts.

Keywords: circular economy, life cycle assessment, polyhydroxyalkanoates, waste valorization

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4689 Ab Initio Calculations of Structure and Elastic Properties of BexZn1−xO Alloys

Authors: S. Lakel, F. Elhamra, M. Ibrir, K. Almi

Abstract:

There is a growing interest in Zn1-xBexO (ZBO)/ZnO hetero structures and quantum wells since the band gap energy of Zn1-xBexO solid solutions can be turned over a very large range (3.37–10.6 eV) as a function of the Be composition. ZBO/ZnO has been utilized in ultraviolet light emission diodes and lasers, and may find applications as active elements of various other electronic and optoelectronic devices. Band gap engineering by Be substitution enables the facile preparation of barrier layers and quantum wells in device structures. In addition, ZnO and its ternary alloys, as piezoelectric semiconductors, have been used for high-frequency surface acoustic wave devices in wireless communication systems due to their high acoustic velocities and large electromechanical coupling. However, many important parameters such as elastic constants, bulk modulus, Young’s modulus and band-gap bowing. First-principles calculations of the structural, electrical and elastic properties of Zn1-xBexO as a function of the Be concentration x have been performed within density functional theory using norm-conserving pseudopotentials and local density approximation (LDA) for the exchange and correlation energy. The alloys’ lattice constants may deviate from the Vegard law. As Be concentration increases, the elastic constants, the bulk modulus and Young’s modulus of the alloys increase, the band gap increases with increasing Be concentration and Zn1-xBexO alloys have direct band. Our calculated results are in good agreement with experimental data and other theoretical calculations.

Keywords: DFT calculation, norm-conserving pseudopotentials, ZnBeO alloys, ZnO

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4688 Investigation of Ground Disturbance Caused by Pile Driving: Case Study

Authors: Thayalan Nall, Harry Poulos

Abstract:

Piling is the most widely used foundation method for heavy structures in poor soil conditions. The geotechnical engineer can choose among a variety of piling methods, but in most cases, driving piles by impact hammer is the most cost-effective alternative. Under unfavourable conditions, driving piles can cause environmental problems, such as noise, ground movements and vibrations, with the risk of ground disturbance leading to potential damage to proposed structures. In one of the project sites in which the authors were involved, three offshore container terminals, namely CT1, CT2 and CT3, were constructed over thick compressible marine mud. The seabed was around 6m deep and the soft clay thickness within the project site varied between 9m and 20m. CT2 and CT3 were connected together and rectangular in shape and were 2600mx800m in size. CT1 was 400m x 800m in size and was located on south opposite of CT2 towards its eastern end. CT1 was constructed first and due to time and environmental limitations, it was supported on a “forest” of large diameter driven piles. CT2 and CT3 are now under construction and are being carried out using a traditional dredging and reclamation approach with ground improvement by surcharging with vertical drains. A few months after the installation of the CT1 piles, a 2600m long sand bund to 2m above mean sea level was constructed along the southern perimeter of CT2 and CT3 to contain the dredged mud that was expected to be pumped. The sand bund was constructed by sand spraying and pumping using a dredging vessel. About 2000m length of the sand bund in the west section was constructed without any major stability issues or any noticeable distress. However, as the sand bund approached the section parallel to CT1, it underwent a series of deep seated failures leading the displaced soft clay materials to heave above the standing water level. The crest of the sand bund was about 100m away from the last row of piles. There were no plausible geological reasons to conclude that the marine mud only across the CT1 region was weaker than over the rest of the site. Hence it was suspected that the pile driving by impact hammer may have caused ground movements and vibrations, leading to generation of excess pore pressures and cyclic softening of the marine mud. This paper investigates the probable cause of failure by reviewing: (1) All ground investigation data within the region; (2) Soil displacement caused by pile driving, using theories similar to spherical cavity expansion; (3) Transfer of stresses and vibrations through the entire system, including vibrations transmitted from the hammer to the pile, and the dynamic properties of the soil; and (4) Generation of excess pore pressure due to ground vibration and resulting cyclic softening. The evidence suggests that the problems encountered at the site were primarily caused by the “side effects” of the pile driving operations.

Keywords: pile driving, ground vibration, excess pore pressure, cyclic softening

Procedia PDF Downloads 229
4687 LCA of Waste Disposal from Olive Oil Production: Anaerobic Digestion and Conventional Disposal on Soil

Authors: T. Tommasi, E. Batuecas, G. Mancini, G. Saracco, D. Fino

Abstract:

Extra virgin olive-oil (EVO) production is an important economic activity for several countries, especially in the Mediterranean area such as Spain, Italy, Greece and Tunisia. The two major by-products from olive oil production, solid-liquid Olive Pomace (OP) and the Olive Mill Waste Waters (OMWW), are still mainly disposed on soil, in spite of the existence of legislation which already limits this practice. The present study compares the environmental impacts associated with two different scenarios for the management of waste from olive oil production through a comparative Life Cycle Assessment (LCA). The two alternative scenarios are: (I) Anaerobic Digestion and (II) current Disposal on soil. The analysis was performed through SimaPro software and the assessment of the impact categories was based on International Life Cycle Data and Cumulative Energy Demand methods. Both the scenarios are mostly related to the cultivation and harvesting phase and are highly dependent on the irrigation practice and related energy demand. Results from the present study clearly show that as the waste disposal on soil causes the worst environmental performance of all the impact categories here considered. Important environmental benefits have been identified when anaerobic digestion is instead chosen as the final treatment. It was consequently demonstrated that anaerobic digestion should be considered a feasible alternative for olive mills, to produce biogas from common olive oil residues, reducing the environmental burden and adding value to the olive oil production chain.

Keywords: anaerobic digestion, waste management, agro-food waste, biogas

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4686 Biodiversity and Climate Change: Consequences for Norway Spruce Mountain Forests in Slovakia

Authors: Jozef Mindas, Jaroslav Skvarenina, Jana Skvareninova

Abstract:

Study of the effects of climate change on Norway Spruce (Picea abies) forests has mainly focused on the diversity of tree species diversity of tree species as a result of the ability of species to tolerate temperature and moisture changes as well as some effects of disturbance regime changes. The tree species’ diversity changes in spruce forests due to climate change have been analyzed via gap model. Forest gap model is a dynamic model for calculation basic characteristics of individual forest trees. Input ecological data for model calculations have been taken from the permanent research plots located in primeval forests in mountainous regions in Slovakia. The results of regional scenarios of the climatic change for the territory of Slovakia have been used, from which the values are according to the CGCM3.1 (global) model, KNMI and MPI (regional) models. Model results for conditions of the climate change scenarios suggest a shift of the upper forest limit to the region of the present subalpine zone, in supramontane zone. N. spruce representation will decrease at the expense of beech and precious broadleaved species (Acer sp., Sorbus sp., Fraxinus sp.). The most significant tree species diversity changes have been identified for the upper tree line and current belt of dwarf pine (Pinus mugo) occurrence. The results have been also discussed in relation to most important disturbances (wind storms, snow and ice storms) and phenological changes which consequences are little known. Special discussion is focused on biomass production changes in relation to carbon storage diversity in different carbon pools.

Keywords: biodiversity, climate change, Norway spruce forests, gap model

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4685 Catalytic Thermodynamics of Nanocluster Adsorbates from Informational Statistical Mechanics

Authors: Forrest Kaatz, Adhemar Bultheel

Abstract:

We use an informational statistical mechanics approach to study the catalytic thermodynamics of platinum and palladium cuboctahedral nanoclusters. Nanoclusters and their adatoms are viewed as chemical graphs with a nearest neighbor adjacency matrix. We use the Morse potential to determine bond energies between cluster atoms in a coordination type calculation. We use adsorbate energies calculated from density functional theory (DFT) to study the adatom effects on the thermodynamic quantities, which are derived from a Hamiltonian. Oxygen radical and molecular adsorbates are studied on platinum clusters and hydrogen on palladium clusters. We calculate the entropy, free energy, and total energy as the coverage of adsorbates increases from bridge and hollow sites on the surface. Thermodynamic behavior versus adatom coverage is related to the structural distribution of adatoms on the nanocluster surfaces. The thermodynamic functions are characterized using a simple adsorption model, with linear trends as the coverage of adatoms increases. The data exhibits size effects for the measured thermodynamic properties with cluster diameters between 2 and 5 nm. Entropy and enthalpy calculations of Pt-O2 compare well with previous theoretical data for Pt(111)-O2, and our Pd-H results show similar trends as experimental measurements for Pd-H2 nanoclusters. Our methods are general and may be applied to wide variety of nanocluster adsorbate systems.

Keywords: catalytic thermodynamics, palladium nanocluster absorbates, platinum nanocluster absorbates, statistical mechanics

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4684 Physical Dynamics of Planet Earth and Their Implications for Global Climate Change and Mitigation: A Case Study of Sistan Plain, Balochistan Region, Southeastern Iran

Authors: Hamidoddin Yousefi, Ahmad Nikbakht

Abstract:

The Sistan Plain, situated in the Balochistan region of southeastern Iran, is renowned for its arid climatic conditions and prevailing winds that persist for approximately 120 days annually. The region faces multiple challenges, including drought susceptibility, exacerbated by wind erosion, temperature fluctuations, and the influence of policies implemented by neighboring Afghanistan and Iran. This study focuses on investigating the characteristics of jet streams within the Sistan Plain and their implications for global climate change. Various models are employed to analyze convective mass fluxes, horizontal moisture transport, temporal variance, and the calculation of radiation convective equilibrium within the atmosphere. Key considerations encompass the distribution of relative humidity, dry air, and absolute humidity. Moreover, the research aims to predict the interplay between jet streams and human activities, particularly regarding their environmental impacts and water scarcity. The investigation encompasses both local and global environmental consequences, drawing upon historical climate change data and comprehensive field research. The anticipated outcomes of this study hold substantial potential for mitigating global climate change and its associated environmental ramifications. By comprehending the dynamics of jet streams and their interconnections with human activities, effective strategies can be formulated to address water scarcity and minimize environmental degradation.

Keywords: Sistani plain, Baluchistan, Hamoun lake, climate change, jet streams, environmental impact, water scarcity, mitigation

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4683 Efficient Use of Power Light-Emitting Diode Chips in the Main Lighting System and in Generating Heat in Intelligent Buildings

Authors: Siamak Eskandari, Neda Ebadi

Abstract:

Among common electronic parts which have been invented and have made a great revolution in the lighting system through the world, certainly LEDs have no rival. These small parts with their very low power consumption, very dazzling and powerful light and small size and with their extremely high lifetime- compared to incandescent bulbs and compact fluorescent lamp (CFLs) have undoubtedly revolutionized the lighting industry of the world. Based on conducted studies and experiments, in addition to their acceptable light and low power consumption -compared to incandescent bulbs and CFLs-, they have very low and in some cases zero environmental pollution and negative effects on human beings. Because of their longevity, in the case of using high-quality circuits and proper and consistent use of LEDs in conventional and intelligent buildings, there will be no need to replace the burnout lamps, for a long time (10 years). In this study which was conducted on 10-watt power LEDs with suitable heatsink/cooling, considerable amount of heat was generated during lighting after 5 minutes and 45 seconds. The temperature rose to above 99 degrees Celsius and this amount of heat can raise the water temperature to 60 degrees Celsius and more. Based on conducted experiments, this can provide the heat required for bathing, washing, radiators (in cold seasons) easily and only by imposing very low cost and it will be a big step in the optimization of energy consumption in the future.

Keywords: energy, light, water, optimization of power LED

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4682 Aerodynamic Modeling Using Flight Data at High Angle of Attack

Authors: Rakesh Kumar, A. K. Ghosh

Abstract:

The paper presents the modeling of linear and nonlinear longitudinal aerodynamics using real flight data of Hansa-3 aircraft gathered at low and high angles of attack. The Neural-Gauss-Newton (NGN) method has been applied to model the linear and nonlinear longitudinal dynamics and estimate parameters from flight data. Unsteady aerodynamics due to flow separation at high angles of attack near stall has been included in the aerodynamic model using Kirchhoff’s quasi-steady stall model. NGN method is an algorithm that utilizes Feed Forward Neural Network (FFNN) and Gauss-Newton optimization to estimate the parameters and it does not require any a priori postulation of mathematical model or solving of equations of motion. NGN method was validated on real flight data generated at moderate angles of attack before application to the data at high angles of attack. The estimates obtained from compatible flight data using NGN method were validated by comparing with wind tunnel values and the maximum likelihood estimates. Validation was also carried out by comparing the response of measured motion variables with the response generated by using estimates a different control input. Next, NGN method was applied to real flight data generated by executing a well-designed quasi-steady stall maneuver. The results obtained in terms of stall characteristics and aerodynamic parameters were encouraging and reasonably accurate to establish NGN as a method for modeling nonlinear aerodynamics from real flight data at high angles of attack.

Keywords: parameter estimation, NGN method, linear and nonlinear, aerodynamic modeling

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4681 Perovskite Nanocrystals and Quantum Dots: Advancements in Light-Harvesting Capabilities for Photovoltaic Technologies

Authors: Mehrnaz Mostafavi

Abstract:

Perovskite nanocrystals and quantum dots have emerged as leaders in the field of photovoltaic technologies, demonstrating exceptional light-harvesting abilities and stability. This study investigates the substantial progress and potential of these nano-sized materials in transforming solar energy conversion. The research delves into the foundational characteristics and production methods of perovskite nanocrystals and quantum dots, elucidating their distinct optical and electronic properties that render them well-suited for photovoltaic applications. Specifically, it examines their outstanding light absorption capabilities, enabling more effective utilization of a wider solar spectrum compared to traditional silicon-based solar cells. Furthermore, this paper explores the improved durability achieved in perovskite nanocrystals and quantum dots, overcoming previous challenges related to degradation and inconsistent performance. Recent advancements in material engineering and techniques for surface passivation have significantly contributed to enhancing the long-term stability of these nanomaterials, making them more commercially feasible for solar cell usage. The study also delves into the advancements in device designs that incorporate perovskite nanocrystals and quantum dots. Innovative strategies, such as tandem solar cells and hybrid structures integrating these nanomaterials with conventional photovoltaic technologies, are discussed. These approaches highlight synergistic effects that boost efficiency and performance. Additionally, this paper addresses ongoing challenges and research endeavors aimed at further improving the efficiency, stability, and scalability of perovskite nanocrystals and quantum dots in photovoltaics. Efforts to mitigate concerns related to material degradation, toxicity, and large-scale production are actively pursued, paving the way for broader commercial application. In conclusion, this paper emphasizes the significant role played by perovskite nanocrystals and quantum dots in advancing photovoltaic technologies. Their exceptional light-harvesting capabilities, combined with increased stability, promise a bright future for next-generation solar cells, ushering in an era of highly efficient and cost-effective solar energy conversion systems.

Keywords: perovskite nanocrystals, quantum dots, photovoltaic technologies, light-harvesting, solar energy conversion, stability, device designs

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4680 Thermodynamic Analysis of Wet Compression Integrated with Air-Film Blade Cooling in Gas Turbine Power Plants

Authors: Hassan Athari, Alireza Ruhi Sales, Amin Pourafshar, Seyyed Mehdi Pestei, Marc. A. Rosen

Abstract:

In order to achieve high efficiency and high specific work with lower emissions, the use of advanced gas turbine cycles for power generation is useful and advantageous. Here, evaporative inlet air cooling is analyzed thermodynamically in the form of air film blade cooling of gas turbines. As the ambient temperature increases during summer months, the performance of gas turbines particularly the output power and energy efficiency are significantly decreased. The utilization of evaporative inlet cooling in gas turbine cycles increases gas turbine performance, which can assist to solve the problem in meeting the increasing demands for electrical power and offsetting shortages during peak load times. In the present research, because of the importance of turbine blade cooling, the turbine is investigated with cold compressed air used for cooling the turbine blades. The investigation of the basic and modified cycles shows that, by adding an evaporative cooler to a simple gas turbine cycle, for a turbine inlet temperature of 1400 °C, an ambient temperature of 45 °C and a relative humidity of 15%, the specific work can reach 331 (kJ/kg air), while the maximum specific work of a simple cycle for the same conditions is 273.7 (kJ/kg air). The exergy results reveal that the highest exergy destruction occurs in the combustion chamber, where the large temperature differences and highly exothermic chemical reactions are the main sources of the irreversibility.

Keywords: energy, exergy, wet compression, air-film cooling blade, gas turbine

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4679 Development of Drying System for Dew Collection to Supplement Minimum Water Required for Grazing Plants in Arid Regions

Authors: Mohamed I. Alzarah

Abstract:

Passive dew harvesting and rainwater collection requires a very small financial investment meanwhile they can exploit a free and clean source of water in rural or remote areas. Dew condensation on greenhouse dryer cladding and assorted other surfaces was frequently noticed. Accordingly, this study was performed in order to measure the quantity of condensation in the arid regions. Dew was measured by using three different kinds of collectors which were glass of flat plate solar collector, tempered glass of photovoltaic (PV) and double sloped (25°) acrylic plexiglas of greenhouse dryer. The total amount of dew collection for three different types of collectors was measured during December 2013 to March 2014 in Alahsa, Saudi Arabia. Meteorological data were collected for one year. The condensate dew drops were collected naturally (before scraping) and by scraping once and twice. Dew began to condense most likely between 12:00 am and 6:30 am and its intensity reached the peak at about 45 min before sunrise. The cumulative dew yield on double-sloped test roof was varying with wind speed and direction. Results indicated that, wiping twice gave more dew yield compared to wiping once or collection by gravity. Dew and rain pH were neutral (close to 7) and the total mineralization was considerable. The ions concentration agrees with the World Health Organization recommendations for potable water. Using existing drying system for dew and rain harvesting cold provide a potable water source for arid region.

Keywords: PV module, flat plate solar collector, greenhouse, drying system, dew collection, water vapor, rainwater harvesting

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4678 Dimensionality Control of Li Transport by MOFs Based Quasi-Solid to Solid Electrolyte

Authors: Manuel Salado, Mikel Rincón, Arkaitz Fidalgo, Roberto Fernandez, Senentxu Lanceros-Méndez

Abstract:

Lithium-ion batteries (LIBs) are a promising technology for energy storage, but they suffer from safety concerns due to the use of flammable organic solvents in their liquid electrolytes. Solid-state electrolytes (SSEs) offer a potential solution to this problem, but they have their own limitations, such as poor ionic conductivity and high interfacial resistance. The aim of this research was to develop a new type of SSE based on metal-organic frameworks (MOFs) and ionic liquids (ILs). MOFs are porous materials with high surface area and tunable electronic properties, making them ideal for use in SSEs. ILs are liquid electrolytes that are non-flammable and have high ionic conductivity. A series of MOFs were synthesized, and their electrochemical properties were evaluated. The MOFs were then infiltrated with ILs to form a quasi-solid gel and solid xerogel SSEs. The ionic conductivity, interfacial resistance, and electrochemical performance of the SSEs were characterized. The results showed that the MOF-IL SSEs had significantly higher ionic conductivity and lower interfacial resistance than conventional SSEs. The SSEs also exhibited excellent electrochemical performance, with high discharge capacity and long cycle life. The development of MOF-IL SSEs represents a significant advance in the field of solid-state electrolytes. The high ionic conductivity and low interfacial resistance of the SSEs make them promising candidates for use in next-generation LIBs. The data for this research was collected using a variety of methods, including X-ray diffraction, scanning electron microscopy, and electrochemical impedance spectroscopy. The data was analyzed using a variety of statistical and computational methods, including principal component analysis, density functional theory, and molecular dynamics simulations. The main question addressed by this research was whether MOF-IL SSEs could be developed that have high ionic conductivity, low interfacial resistance, and excellent electrochemical performance. The results of this research demonstrate that MOF-IL SSEs are a promising new type of solid-state electrolyte for use in LIBs. The SSEs have high ionic conductivity, low interfacial resistance, and excellent electrochemical performance. These properties make them promising candidates for use in next-generation LIBs that are safer and have higher energy densities.

Keywords: energy storage, solid-electrolyte, ionic liquid, metal-organic-framework, electrochemistry, organic inorganic plastic crystal

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4677 Technologies in Municipal Solid Waste Management in Indian Towns

Authors: Gargi Ghosh

Abstract:

Municipal solid waste management (MSWM) is an obligatory function of the local self-government as per the Indian constitution, and this paper gives a glimpse of the system in Indian towns focusing on its present state and use of technology in the system. The paper analyses the MSWM characteristics in 35 towns in the southern state of Karnataka. The lifestyle in these towns was found to be very sustainable with minimal disposal and considerable reuse. Average per capita waste generated in the towns ranged from 300 gm/person to 500 gm/person. The waste collection efficiency varied from 60% to 80%. The waste shows equal share of organic and non-organic waste composition with a low calorific value. Lack of capacity of the municipal body in terms of manpower, assets & knowledge and social consciousness were found to be two major issues in the system. Technical solutions in use in India at present are composting, organic re-reprocessing, bio-methanation, waste to energy etc. The tonnage of waste generated ranged from 8 TPD to 80 TPD. The feasibility of technology has been analysed in the context of the above characteristics. It was found that low calorific value and mixed nature of waste made waste to energy and bio methanation processes unsuitable. Composting – windrow and closed door was found best to treat the bulk of the waste. Organic–re-processors was planned for phase 2 of MSWM program in the towns with effective implementation of segregation at source. GPS and RFID technology was recommended for monitoring the collection process and increasing accountability of the citizens for effective implementation.

Keywords: solid waste management, Indian towns, waste management technology, waste charateristics

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4676 Community Level Vulnerabilities to Climate Change in Cox’s Bazar-Teknaf Coastal Area of Bangladesh

Authors: Pronob Kumar Mozumder, M. Abdur Rob Mollah

Abstract:

This research was conducted in two coastal locations of Bangladesh from February, 2013 to January, 2014.The objective of this research was to assess the potential vulnerabilities of climate change on local ecosystem and people and to identify and recommend local level adaptation strategies to climate change. Focus group discussions, participatory rural appraisal, interviewing local elderly people were conducted. Perceptions about climate change indicate that local people are experiencing impacts of climate change. According to local people, temperature, cyclone, rain, water-logging, siltation, salinity, erosion, and flash flood are increasing. Vulnerability assessment revealed that local people are variously affected by abnormal climate related disasters. This is jeopardizing their livelihoods, risking their lives, health, and their assets. This prevailing climatic situation in the area is also impacting their environmental conditions, biodiversity and natural resources, and their economic activities. The existing adaptation includes using traditional boat and mobile phone while fishing and making house on high land and lower height. Proposed adaptation for fishing boat are using more than 60 feet length with good timber, putting at least 3 longitudinal bar along upper side, using enough vertical side bars. The homestead measures include use of cross bracing of wall frame, roof tying with extra-post by ropes and plantation of timber tree against wind.

Keywords: community level vulnerabilities, climate change, Cox’s Bazar-Teknaf Coastal Area, Bangladesh

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4675 Experimental Set-up for the Thermo-Hydric Study of a Wood Chips Bed Crossed by an Air Flow

Authors: Dimitri Bigot, Bruno Malet-Damour, Jérôme Vigneron

Abstract:

Many studies have been made about using bio-based materials in buildings. The goal is to reduce its environmental footprint by analyzing its life cycle. This can lead to minimize the carbon emissions or energy consumption. A previous work proposed to numerically study the feasibility of using wood chips to regulate relative humidity inside a building. This has shown the capability of a wood chips bed to regulate humidity inside the building, to improve thermal comfort, and so potentially reduce building energy consumption. However, it also shown that some physical parameters of the wood chips must be identified to validate the proposed model and the associated results. This paper presents an experimental setup able to study such a wood chips bed with different solicitations. It consists of a simple duct filled with wood chips and crossed by an air flow with variable temperature and relative humidity. Its main objective is to study the thermal behavior of the wood chips bed by controlling temperature and relative humidity of the air that enters into it and by observing the same parameters at the output. First, the experimental set up is described according to previous results. A focus is made on the particular properties that have to be characterized. Then some case studies are presented in relation to the previous results in order to identify the key physical properties. Finally, the feasibility of the proposed technology is discussed, and some model validation paths are given.

Keywords: wood chips bed, experimental set-up, bio-based material, desiccant, relative humidity, water content, thermal behaviour, air treatment

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4674 Study of Complex (CO) 3Ti (PHND) and CpV (PHND) (PHND = Phénanthridine)

Authors: Akila Tayeb-Benmachiche, Saber-Mustapha Zendaoui, Salah-Eddine Bouaoud, Bachir Zouchoune

Abstract:

The variation of the metal coordination site in π-coordinated polycyclic aromatic hydrocarbons (PAH) corresponds to the haptotropic rearrangement or haptotropic migration in which the metal fragment MLn is considered as the moveable moiety that is shifted between two rings of polycyclic or heteropolycyclic ligands. These structural characteristics and dynamical properties give to this category of transition metal complexes a considerable interest. We have investigated the coordination and the haptotropic shifts of (CO)3Ti and CpV moieties over the phenanthridine aromatic system and according to the metal atom nature. The optimization of (CO)3Ti(PHND) and CpV(PHND), using the Amsterdam Density Functional (ADF) program, without a symmetrical restriction of geometry gives an η6 coordination mode of the C6 and C5N rings, which in turn give rise to a six low-lying deficient 16-MVE of each (CO)3Ti(PHND) and CpV(PHND) structure (three singlet and three triplet state structures for Ti complexes and three triplet and three quintet state structures for V complexes). Thus, the η6–η6 haptotropic migration of the metal fragment MLn from the terminal C6 ring to the central C5N ring has been achieved by a loss of energy. However, its η6–η6 haptotropic migration from central C5N ring to the terminal C6 rings has been accomplished by a gain of energy. These results show the capability of the phenanthridine ligand to adapt itself to the electronic demand of the metal in agreement with the nature of the metal–ligand bonding and demonstrate that this theoretical study can also be applied to large fused π-systems.

Keywords: electronic structure, bonding analysis, density functional theory, coordination chemistry haptotropic migration

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