Search results for: kinetic energy
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 8850

Search results for: kinetic energy

4710 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 87
4709 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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4708 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

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4707 Effect of Mobile Drip and Linear Irrigation System on Sugar Beet Yield

Authors: Ismail Tas, Yusuf Ersoy Yildirim, Yavuz Fatih Fidantemiz, Aysegul Boyacioglu, Demet Uygan, Ozgur Ates, Erdinc Savasli, Oguz Onder, Murat Tugrul

Abstract:

The biggest input of agricultural production is irrigation, water and energy. Although it varies according to the conditions in drip and sprinkler irrigation systems compared to surface irrigation systems, there is a significant amount of energy expenditure. However, this expense not only increases the user's control over the irrigation water but also provides an increase in water savings and water application efficiency. Thus, while irrigation water is used more effectively, it also contributes to reducing production costs. The Mobile Drip Irrigation System (MDIS) is a system in which new technologies are used, and it is one of the systems that are thought to play an important role in increasing the irrigation water utilization rate of plants and reducing water losses, as well as using irrigation water effectively. MDIS is currently considered the most effective method for irrigation, with the development of both linear and central motion systems. MDIS is potentially more advantageous than sprinkler irrigation systems in terms of reducing wind-induced water losses and reducing evaporation losses on the soil and plant surface. Another feature of MDIS is that the sprinkler heads on the systems (such as the liner and center pivot) can remain operational even when the drip irrigation system is installed. This allows the user to use both irrigation methods. In this study, the effect of MDIS and linear sprinkler irrigation method on sugar beet yield at different irrigation water levels will be revealed.

Keywords: MDIS, linear sprinkler, sugar beet, irrigation efficiency

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4706 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 254
4705 Solar Energy Applications in Seawater Distillation

Authors: Yousef Abdulaziz Almolhem

Abstract:

Geographically, the most Arabic countries locate in areas confined to arid or semiarid regions. For this reason, most of our countries have adopted the seawater desalination as a strategy to overcome this problem. For example, the water supply of AUE, Kuwait, and Saudi Arabia is almost 100% from the seawater desalination plants. Many areas in Saudia Arabia and other countries in the world suffer from lack of fresh water which hinders the development of these areas, despite the availability of saline water and high solar radiation intensity. Furthermore, most developing countries do not have sufficient meteorological data to evaluate if the solar radiation is enough to meet the solar desalination. A mathematical model was developed to simulate and predict the thermal behavior of the solar still which used direct solar energy for distillation of seawater. Measurement data were measured in the Environment and Natural Resources Department, Faculty of Agricultural and Food sciences, King Faisal University, Saudi Arabia, in order to evaluate the present model. The simulation results obtained from this model were compared with the measured data. The main results of this research showed that there are slight differences between the measured and predicted values of the elements studied, which is resultant from the change of some factors considered constants in the model such as the sky clearance, wind velocity and the salt concentration in the water in the basin of the solar still. It can be concluded that the present model can be used to estimate the average total solar radiation and the thermal behavior of the solar still in any area with consideration to the geographical location.

Keywords: mathematical model, sea water, distillation, solar radiation

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4704 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.

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4703 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

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4702 Synthesis of High-Pressure Performance Adsorbent from Coconut Shells Polyetheretherketone for Methane Adsorption

Authors: Umar Hayatu Sidik

Abstract:

Application of liquid base petroleum fuel (petrol and diesel) for transportation fuel causes emissions of greenhouse gases (GHGs), while natural gas (NG) reduces the emissions of greenhouse gases (GHGs). At present, compression and liquefaction are the most matured technology used for transportation system. For transportation use, compression requires high pressure (200–300 bar) while liquefaction is impractical. A relatively low pressure of 30-40 bar is achievable by adsorbed natural gas (ANG) to store nearly compressed natural gas (CNG). In this study, adsorbents for high-pressure adsorption of methane (CH4) was prepared from coconut shells and polyetheretherketone (PEEK) using potassium hydroxide (KOH) and microwave-assisted activation. Design expert software version 7.1.6 was used for optimization and prediction of preparation conditions of the adsorbents for CH₄ adsorption. Effects of microwave power, activation time and quantity of PEEK on the adsorbents performance toward CH₄ adsorption was investigated. The adsorbents were characterized by Fourier transform infrared spectroscopy (FTIR), thermogravimetric (TG) and derivative thermogravimetric (DTG) and scanning electron microscopy (SEM). The ideal CH4 adsorption capacities of adsorbents were determined using volumetric method at pressures of 5, 17, and 35 bar at an ambient temperature and 5 oC respectively. Isotherm and kinetics models were used to validate the experimental results. The optimum preparation conditions were found to be 15 wt% amount of PEEK, 3 minutes activation time and 300 W microwave power. The highest CH4 uptake of 9.7045 mmol CH4 adsorbed/g adsorbent was recorded by M33P15 (300 W of microwave power, 3 min activation time and 15 wt% amount of PEEK) among the sorbents at an ambient temperature and 35 bar. The CH4 equilibrium data is well correlated with Sips, Toth, Freundlich and Langmuir. Isotherms revealed that the Sips isotherm has the best fit, while the kinetics studies revealed that the pseudo-second-order kinetic model best describes the adsorption process. In all scenarios studied, a decrease in temperature led to an increase in adsorption of both gases. The adsorbent (M33P15) maintained its stability even after seven adsorption/desorption cycles. The findings revealed the potential of coconut shell-PEEK as CH₄ adsorbents.

Keywords: adsorption, desorption, activated carbon, coconut shells, polyetheretherketone

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4701 Optimization of a Flexible Thermoelectric Generator for Energy Harvesting from Human Skin to Power Wearable Electronics

Authors: Dessalegn Abera Waktole, Boru Jia, Zhengxing Zuo, Wei Wang, Nianling Kuang

Abstract:

A flexible thermoelectric generator is one method for recycling waste heat. This research provides the optimum performance of a flexible thermoelectric generator with optimal geometric parameters and a detailed structural design. In this research, a numerical simulation and experiment were carried out to develop an efficient, flexible thermoelectric generator for energy harvesting from human skin. Heteromorphic electrodes and a polyimide substrate with a copper-printed circuit board were introduced into the structural design of a flexible thermoelectric generator. The heteromorphic electrode was used as a heat sink and component of a flexible thermoelectric generator to enhance the temperature difference within the thermoelectric legs. Both N-type and P-type thermoelectric legs were made of bismuth selenium telluride (Bi1.7Te3.7Se0.3) and bismuth antimony telluride (Bi0.4Sb1.6Te3). The output power of the flexible thermoelectric generator was analyzed under different heat source temperatures and heat dissipation conditions. The COMSOL Multiphysics 5.6 software was used to conduct the simulation, which was validated by experiment. It is recorded that the maximum power output of 232.064μW was obtained by considering different wind speed conditions, the ambient temperature of 20℃, and the heat source temperature of 36℃ under various load resistance conditions, which range from 0.24Ω to 0. 91Ω. According to this finding, heteromorphic electrodes have a significant impact on the performance of the device.

Keywords: flexible thermoelectric generator, optimization, performance, temperature gradient, waste heat recovery

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4700 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

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4699 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

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4698 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

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4697 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

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4696 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

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4695 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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4694 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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4693 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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4692 Absorption Kinetic and Tensile Mechanical Properties of Swollen Elastomer/Carbon Black Nanocomposites using Typical Solvents

Authors: F. Elhaouzi, H. Lahlali, M. Zaghrioui, I. El Aboudi A. BelfKira, A. Mdarhri

Abstract:

The effect of physico chemical properties of solvents on the transport process and mechanical properties in elastomeric nano composite materials is reported. The investigated samples are formed by a semi-crystalline ethylene-co-butyl acrylate polymer filled with hard spherical carbon black (CB) nano particles. The swelling behavior was studied by immersion the dried samples in selected solvents at room temperature during 2 days. For this purpose, two chemical compounds methyl derivatives of aromatic hydrocarbons of benzene, i.e. toluene and xylene, are used to search for the mass and molar volume dependence on the absorption kinetics. Mass gain relative to the mass of dry material at specific times was recorded to probe the absorption kinetics. The transport of solvent molecules in these filled elastomeric composites is following a Fickian diffusion mechanism. Additionally, the swelling ratio and diffusivity coefficient deduced from the Fickian law are found to decrease with the CB concentration. These results indicate that the CB nano particles increase the effective path length for diffusion and consequently limit the absorption of the solvent by occupation free volumes in the material. According to physico chemical properties of the two used solvents, it is found that the diffusion is more important for the toluene molecules solvent due to their low values of the molecular weight and volume molar compared to those for the xylene. Differential Scanning Calorimetry (DSC) and X-ray photo electron (XPS) were also used to probe the eventual change in the chemical composition for the swollen samples. Mechanically speaking, the stress-strain curves of uniaxial tensile tests pre- and post- swelling highlight a remarkably decrease of the strength and elongation at break of the swollen samples. This behavior can be attributed to the decrease of the load transfer density between the matrix and the CB in the presence of the solvent. We believe that the results reported in this experimental investigation can be useful for some demanding applications e.g. tires, sealing rubber.

Keywords: nanocomposite, absorption kinetics, mechanical behavior, diffusion, modelling, XPS, DSC

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4691 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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4690 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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4689 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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4688 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

Procedia PDF Downloads 158
4687 Detailed Investigation of Thermal Degradation Mechanism and Product Characterization of Co-Pyrolysis of Indian Oil Shale with Rubber Seed Shell

Authors: Bhargav Baruah, Ali Shemsedin Reshad, Pankaj Tiwari

Abstract:

This work presents a detailed study on the thermal degradation kinetics of co-pyrolysis of oil shale of Upper Assam, India with rubber seed shell, and lab-scale pyrolysis to investigate the influence of pyrolysis parameters on product yield and composition of products. The physicochemical characteristics of oil shale and rubber seed shell were studied by proximate analysis, elemental analysis, Fourier transform infrared spectroscopy and X-ray diffraction. The physicochemical study showed the mixture to be of low moisture, high ash, siliceous, sour with the presence of aliphatic, aromatic, and phenolic compounds. The thermal decomposition of the oil shale with rubber seed shell was studied using thermogravimetric analysis at heating rates of 5, 10, 20, 30, and 50 °C/min. The kinetic study of the oil shale pyrolysis process was performed on the thermogravimetric (TGA) data using three model-free isoconversional methods viz. Friedman, Flynn Wall Ozawa (FWO), and Kissinger Akahira Sunnose (KAS). The reaction mechanisms were determined using the Criado master plot. The understanding of the composition of Indian oil shale and rubber seed shell and pyrolysis process kinetics can help to establish the experimental parameters for the extraction of valuable products from the mixture. Response surface methodology (RSM) was employed usinf central composite design (CCD) model to setup the lab-scale experiment using TGA data, and optimization of process parameters viz. heating rate, temperature, and particle size. The samples were pre-dried at 115°C for 24 hours prior to pyrolysis. The pyrolysis temperatures were set from 450 to 650 °C, at heating rates of 2 to 20°C/min. The retention time was set between 2 to 8 hours. The optimum oil yield was observed at 5°C/min and 550°C with a retention time of 5 hours. The pyrolytic oil and gas obtained at optimum conditions were subjected to characterization using Fourier transform infrared spectroscopy (FT-IR) gas chromatography and mass spectrometry (GC-MS) and nuclear magnetic resonance spectroscopy (NMR).

Keywords: Indian oil shale, rubber seed shell, co-pyrolysis, isoconversional methods, gas chromatography, nuclear magnetic resonance, Fourier transform infrared spectroscopy

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4686 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

Procedia PDF Downloads 88
4685 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

Procedia PDF Downloads 323
4684 Designing and Prototyping Permanent Magnet Generators for Wind Energy

Authors: T. Asefi, J. Faiz, M. A. Khan

Abstract:

This paper introduces dual rotor axial flux machines with surface mounted and spoke type ferrite permanent magnets with concentrated windings; they are introduced as alternatives to a generator with surface mounted Nd-Fe-B magnets. The output power, voltage, speed and air gap clearance for all the generators are identical. The machine designs are optimized for minimum mass using a population-based algorithm, assuming the same efficiency as the Nd-Fe-B machine. A finite element analysis (FEA) is applied to predict the performance, emf, developed torque, cogging torque, no load losses, leakage flux and efficiency of both ferrite generators and that of the Nd-Fe-B generator. To minimize cogging torque, different rotor pole topologies and different pole arc to pole pitch ratios are investigated by means of 3D FEA. It was found that the surface mounted ferrite generator topology is unable to develop the nominal electromagnetic torque, and has higher torque ripple and is heavier than the spoke type machine. Furthermore, it was shown that the spoke type ferrite permanent magnet generator has favorable performance and could be an alternative to rare-earth permanent magnet generators, particularly in wind energy applications. Finally, the analytical and numerical results are verified using experimental results.

Keywords: axial flux, permanent magnet generator, dual rotor, ferrite permanent magnet generator, finite element analysis, wind turbines, cogging torque, population-based algorithms

Procedia PDF Downloads 156
4683 Adsorption and Photocatalytic Degradation of Textile Wastewater Using Green Synthesized Sequesters

Authors: Omotayo Sarafadeen Amuda, Kazeem Kolapo Salam, Oyediran Olarike Favour

Abstract:

This study carried out the physicochemical analysis of the Textile WasteWater (TWW) before and after the adsorption and photocatalytic processes. The adsorbents and catalysts that were used for this study were prepared from C. albidum seed shell activated with steam and then loaded with Titanium Dioxide Nanoparticles (TiO2NPs) and Copper Nanoparticles (Cu NPs), which were synthesized from green tea leaf extract and Citrus limon fruits extract, respectively. The photocatalytic activity was carried out under sunlight irradiation, and the effect of various parameters, such as catalyst dose, pH, contact time, and initial dye concentration, on the removal efficiency, were studied. The reusability of the catalyst was also observed to determine its stability and long-term efficacy. Ultra-violet visible spectroscopy (UV-Vis spectroscopy) was used to determine the dye concentration after each experiment. The adsorbents, nanoparticles, and photocatalysts were appropriately characterized for morphological, functional group, structural, and surface area using Scanning Electron Microscopy (SEM), Fourier-Transform Infrared Spectroscopy (FTIR), X-ray diffraction (XRD) analysis, and Brunauer–Emmett–Teller (BET) analysis respectively. Batch adsorption studies were carried out on the wastewater, using the composite adsorbents, to determine the effects of pH, adsorbent dose, initial dye concentration, and contact time. The batch adsorption studies were conducted based on the runs generated from the Definitive Screen Design (DSD) of the Response Surface Methodology (RSM). The obtained data were subjected to the pseudo-first-order, pseudo-second-order, and intra-particle diffusion kinetic models, the Langmuir and Freundlich isotherm models, and thermodynamic parameters. The findings of this study contribute to the existing knowledge by providing more insights into the identification of efficient, low-cost, and environmentally-friendly approach to textile wastewater treatment. This approach enhances the reduction of potential toxicity from the discharged textile wastewater into the environment and, thus, conforms to Sustainable Development Goal 6 (SDG 6), which ensures the sustainability of the water resources, wastewater, and ecosystems.

Keywords: adsorption, photocatalytic, textile wastewater, green synthesized sequesters, degradation

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4682 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

Procedia PDF Downloads 129
4681 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

Procedia PDF Downloads 307