Search results for: energy storage systems
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 17296

Search results for: energy storage systems

2986 Superchaotropicity: Grafted Surface to Probe the Adsorption of Nano-Ions

Authors: Raimoana Frogier, Luc Girard, Pierre Bauduin, Diane Rebiscoul, Olivier Diat

Abstract:

Nano-ions (NIs) are ionic species or clusters of nanometric size. Their low charge density and the delocalization of their charges give special properties to some of NIs belonging to chemical classes of polyoxometalates (POMs) or boron clusters. They have the particularity of interacting non-covalently with neutral hydrated surface or interfaces such as assemblies of surface-active molecules (micelles, vesicles, lyotropic liquid crystals), foam bubbles or emulsion droplets. This makes possible to classify those NIs in the Hofmeister series as superchaotropic ions. The mechanism of adsorption is complex, linked to the simultaneous dehydration of the ion and the molecule or supramolecular assembly with which it can interact, all with an enthalpic gain on the free energy of the system. This interaction process is reversible and is sufficiently pronounced to induce changes in molecular and supramolecular shape or conformation, phase transitions in the liquid phase, all at sub-millimolar ionic concentrations. This new property of some NIs opens up new possibilities for applications in fields as varied as biochemistry for solubilization, recovery of metals of interest by foams in the form of NIs... In order to better understand the physico-chemical mechanisms at the origin of this interaction, we use silicon wafers functionalized by non-ionic oligomers (polyethylene glycol chains or PEG) to study in situ by X-ray reflectivity this interaction of NIs with the grafted chains. This study carried out at ESRF (European Synchrotron Radiation Facility) and has shown that the adsorption of the NIs, such as POMs, has a very fast kinetics. Moreover the distribution of the NIs in the grafted PEG chain layer was quantify. These results are very encouraging and confirm what has been observed on soft interfaces such as micelles or foams. The possibility to play on the density, length and chemical nature of the grafted chains makes this system an ideal tool to provide kinetic and thermodynamic information to decipher the complex mechanisms at the origin of this adsorption.

Keywords: adsorption, nano-ions, solid-liquid interface, superchaotropicity

Procedia PDF Downloads 68
2985 A Research on the Benefits of Drone Usage in Industry by Determining Companies Using Drone in the World

Authors: Ahmet Akdemir, Güzide Karakuş, Leyla Polat

Abstract:

Aviation that has been arisen in accordance with flying request that is existing inside of people, has not only made life easier by making a great contribution to humanity; it has also accelerated globalization by reducing distances between countries. It is seen that the growth rate of aviation industry has reached the undreamed level when it is looked back on. Today, the last point in aviation is unmanned aerial vehicles that are self-ventilating and move in desired coordinates without any onboard pilot. For those vehicles, there are two different control systems are developed. In the first type of control, an unmanned aerial vehicle (UAV) moves according to instructions of a remote control. UAV that moves with a remote control is named as drone; it can be used personally. In the second one, there is a flight plan that is programmed and placed inside of UAV before flight. Recently, drones have started to be used in unimagined areas and utilize specific, important benefits for any industry. Within this framework, this study answers the question that is drone usage would be beneficial for businesses or not. To answer this question, applied basic methodologies are determining businesses using drone in the world, their purposes to use drone, and then, comparing their economy as before drone and after drone. In the end of this study, it is seen that many companies in different business areas use drone in logistics support, and it makes their work easier than before. This paper has contributed to academic literature about this subject, and it has introduced the benefits of drone usage for businesses. In addition, it has encouraged businesses that they keep pace with this technological age by following the developments about drones.

Keywords: aviation, drone, drone in business, unmanned aerial vehicle

Procedia PDF Downloads 258
2984 Inducing Cryptobiosis State of Tardigrades in Cyanobacteria Synechococcus elongatus for Effective Preservation

Authors: Nilesh Bandekar, Sumita Dasgupta, Luis Alberto Allcahuaman Huaya, Souvik Manna

Abstract:

Cryptobiosis is a dormant state where all measurable metabolic activities are at a halt, allowing an organism to survive in extreme conditions like low temperature (cryobiosis), extreme drought (anhydrobiosis), etc. This phenomenon is observed especially in tardigrades that can retain this state for decades depending on the abiotic environmental conditions. On returning to favorable conditions, tardigrades re-attain a metabolically active state. In this study, cyanobacteria as a model organism are being chosen to induce cryptobiosis for its effective preservation over a long period of time. Preserving cyanobacteria using this strategy will have multiple space applications because of its ability to produce oxygen. In addition, research has shown the survivability of this organism in space for a certain period of time. Few species of cyanobacterial residents of the soil such as Microcoleus, are able to survive in extreme drought as well. This work specifically focuses on Synechococcus elongatus, an endolith cyanobacteria with multiple benefits. It has the capability to produce 25% oxygen in water bodies. It utilizes carbon dioxide to produce oxygen via photosynthesis and also uses carbon dioxide as an energy source to form glucose via the Calvin cycle. There is a fair possibility of initiating cryptobiosis in such an organism by inducing certain proteins extracted from tardigrades such as Heat Shock Proteins (Hsp27 and Hsp30c) and/or hydrophilic Late Embryogenesis Abundant proteins (LEA). Existing methods like cryopreservation are difficult to execute in space keeping in mind their cost and heavy instrumentation. Also, extensive freezing may cause cellular damage. Therefore, cryptobiosis-induced cyanobacteria for its transportation from Earth to Mars as a part of future terraforming missions on Mars will save resources and increase the effectiveness of preservation. Finally, Cyanobacteria species like Synechococcus elongatus can also produce oxygen and glucose on Mars in favorable conditions and holds the key to terraforming Mars.

Keywords: cryptobiosis, cyanobacteria, glucose, mars, Synechococcus elongatus, tardigrades

Procedia PDF Downloads 232
2983 Ant Lion Optimization in a Fuzzy System for Benchmark Control Problem

Authors: Leticia Cervantes, Edith Garcia, Oscar Castillo

Abstract:

At today, there are several control problems where the main objective is to obtain the best control in the study to decrease the error in the application. Many techniques can use to control these problems such as Neural Networks, PID control, Fuzzy Logic, Optimization techniques and many more. In this case, fuzzy logic with fuzzy system and an optimization technique are used to control the case of study. In this case, Ant Lion Optimization is used to optimize a fuzzy system to control the velocity of a simple treadmill. The main objective is to achieve the control of the velocity in the control problem using the ALO optimization. First, a simple fuzzy system was used to control the velocity of the treadmill it has two inputs (error and error change) and one output (desired speed), then results were obtained but to decrease the error the ALO optimization was developed to optimize the fuzzy system of the treadmill. Having the optimization, the simulation was performed, and results can prove that using the ALO optimization the control of the velocity was better than a conventional fuzzy system. This paper describes some basic concepts to help to understand the idea in this work, the methodology of the investigation (control problem, fuzzy system design, optimization), the results are presented and the optimization is used for the fuzzy system. A comparison between the simple fuzzy system and the optimized fuzzy systems are presented where it can be proving the optimization improved the control with good results the major findings of the study is that ALO optimization is a good alternative to improve the control because it helped to decrease the error in control applications even using any control technique to optimized, As a final statement is important to mentioned that the selected methodology was good because the control of the treadmill was improve using the optimization technique.

Keywords: ant lion optimization, control problem, fuzzy control, fuzzy system

Procedia PDF Downloads 403
2982 Teachers’ Experiences regarding Use of Information and Communication Technology for Visually Impaired Students

Authors: Zikra Faiz, Zaheer Asghar, Nisar Abid

Abstract:

Information and Communication Technologies (ICTs) includes computers, the Internet, and electronic delivery systems such as televisions, radios, multimedia, and overhead projectors etc. In the modern world, ICTs is considered as an essential element of the teaching-learning process. The study was aimed to discover the usage of ICTs in Special Education Institutions for Visually Impaired students, Lahore, Pakistan. Objectives of the study were to explore the problems faced by teachers while using ICT in the classroom. The study was phenomenology in nature; a qualitative survey method was used through a semi-structured interview protocol developed by the researchers. The sample comprised of eighty faculty members selected through a purposive sampling technique. Data were analyzed through thematic analysis technique with the help of open coding. The study findings revealed that multimedia, projectors, computers, laptops and LEDs are used in special education institutes to enhance the teaching-learning process. Teachers believed that ICTs could enhance the knowledge of visually impaired students and every student should use these technologies in the classroom. It was concluded that multimedia, projectors and laptops are used in classroom by teachers and students. ICTs can promote effectively through the training of teachers and students. It was suggested that the government should take steps to enhance ICTs in teacher training and other institutions by pre-service and in-service training of teachers.

Keywords: information and communication technologies, in-services teachers, special education institutions

Procedia PDF Downloads 128
2981 A Practice of Zero Trust Architecture in Financial Transactions

Authors: Liwen Wang, Yuting Chen, Tong Wu, Shaolei Hu

Abstract:

In order to enhance the security of critical financial infrastructure, this study carries out a transformation of the architecture of a financial trading terminal to a zero trust architecture (ZTA), constructs an active defense system for cybersecurity, improves the security level of trading services in the Internet environment, enhances the ability to prevent network attacks and unknown risks, and reduces the industry and security risks brought about by cybersecurity risks. This study introduces the SDP technology of ZTA, adapts and applies it to a financial trading terminal to achieve security optimization and fine-grained business grading control. The upgraded architecture of the trading terminal moves security protection forward to the user access layer, replaces VPN to optimize remote access, and significantly improves the security protection capability of Internet transactions. The study achieves 1. deep integration with the access control architecture of the transaction system; 2. no impact on the performance of terminals and gateways, and no perception of application system upgrades; 3. customized checklist and policy configuration; 4. introduction of industry-leading security technology such as single-packet authorization (SPA) and secondary authentication. This study carries out a successful application of ZTA in the field of financial trading and provides transformation ideas for other similar systems while improving the security level of financial transaction services in the Internet environment.

Keywords: zero trust, trading terminal, architecture, network security, cybersecurity

Procedia PDF Downloads 172
2980 An Investigation of Performance Versus Security in Cognitive Radio Networks with Supporting Cloud Platforms

Authors: Kurniawan D. Irianto, Demetres D. Kouvatsos

Abstract:

The growth of wireless devices affects the availability of limited frequencies or spectrum bands as it has been known that spectrum bands are a natural resource that cannot be added. Many studies about available spectrum have been done and it shows that licensed frequencies are idle most of the time. Cognitive radio is one of the solutions to solve those problems. Cognitive radio is a promising technology that allows the unlicensed users known as secondary users (SUs) to access licensed bands without making interference to licensed users or primary users (PUs). As cloud computing has become popular in recent years, cognitive radio networks (CRNs) can be integrated with cloud platform. One of the important issues in CRNs is security. It becomes a problem since CRNs use radio frequencies as a medium for transmitting and CRNs share the same issues with wireless communication systems. Another critical issue in CRNs is performance. Security has adverse effect to performance and there are trade-offs between them. The goal of this paper is to investigate the performance related to security trade-off in CRNs with supporting cloud platforms. Furthermore, Queuing Network Models with preemptive resume and preemptive repeat identical priority are applied in this project to measure the impact of security to performance in CRNs with or without cloud platform. The generalized exponential (GE) type distribution is used to reflect the bursty inter-arrival and service times at the servers. The results show that the best performance is obtained when security is disable and cloud platform is enable.

Keywords: performance vs. security, cognitive radio networks, cloud platforms, GE-type distribution

Procedia PDF Downloads 347
2979 Cu₂(ZnSn)(S)₄ Electrodeposition from a Single Bath for Photovoltaic Applications

Authors: Mahfouz Saeed

Abstract:

Cu₂(ZnSn)(S)₄ (CTZS) offers potential advantages over CuInGaSe₂ (CIGS) as solar thin film because to its higher band gap. Preparing such photovoltaic materials by electrochemical techniques is particularly attractive due to the lower processing cost and the high throughput of such techniques. Several recent publications report CTZS electroplating; however, the electrochemical process still facing serious challenges such as a sulfur atomic ration which is about 50% of the total alloy. We introduce in this work an improved electrolyte composition which enables the direct electrodeposition of CTZS from a single bath. The electrolyte is significantly more dilute in comparison to common baths described in the literature. The bath composition we introduce is: 0.0032 M CuSO₄, 0.0021 M ZnSO₄, 0.0303 M SnCl₂, 0.0038 M Na₂S₂O₃, and 0.3 mM Na₂S₂O3. PHydrion is applied to buffer the electrolyte to pH=2, and 0.7 M LiCl is applied as supporting electrolyte. Electrochemical process was carried at a rotating disk electrode which provides quantitative characterization of the flow (room temperature). Comprehensive electrochemical behavior study at different electrode rotation rates are provided. The effects of agitation on atomic composition of the deposit and its adhesion to the molybdenum back contact are discussed. The post treatment annealing was conducted under sulfur atmosphere with no need for metals addition from the gas phase during annealing. The potential which produced the desired atomic ratio of CTZS at -0.82 V/NHE. Smooth deposit, with uniform composition across the sample surface and depth was obtained at 500 rpm rotation speed. Final sulfur atomic ratio was adjusted to 50.2% in order to have the desired atomic ration. The final composition was investigated using Energy-dispersive X-ray spectroscopy technique (EDS). XRD technique used to analyze CTZS crystallography and thickness. Complete and functional CTZS PV devices were fabricated by depositing all the required layers in the correct order and the desired optical properties. Acknowledgments: Case Western Reserve University for the technical help and for using their instruments.

Keywords: photovoltaic, CTZS, thin film, electrochemical

Procedia PDF Downloads 245
2978 Unaccompanied Children: An Overview on National and European Law

Authors: Cinzia Valente

Abstract:

Over the last few years, national legislators have been forced to deal with social changes that have had important repercussions in family law and children’s law. This growing focus on minors has provoked important reforms, specifically on issues relating to the welfare and protection of children. My presentation focuses on the issue of migrant children in particular I refer to unaccompanied children, or ‘children on the move’, or separate children or any other term defining migrant minors who cross national borders seeking protection or better opportunities. They arrive often illegally, on the European territory without a responsible adult who take care of them. There is a common assumption that migrants are running away from conflicts, poverty and human rights abuse and they arrive in a foreign country hoping a better life; children without persons who takes care of them encounter some difficulties in their integration in the host country. The migration flows recorded in recent decades towards EU countries, and Italy in particular, have imposed an intense pressure to modernize institutions, services and specific legal frameworks, with the aim of responding adequately to the needs of foreign individuals, as well as ensuring a good level of living standards and facilitating integration, especially for migrant children. The object of my paper is the analysis of the Italian rules, practices and services existing in favor of unaccompanied children (foster care, reunification, acquisition of citizenship and other) in comparison with other European legal systems on the same thematic with a comparative method. Highlighting European standards to find common principles for the best solution to children's problems is the conclusive aim of my presentation.

Keywords: Children , Family Law, Migration , Uniform Law

Procedia PDF Downloads 143
2977 Investigate the Mechanical Effect of Different Root Analogue Models to Soil Strength

Authors: Asmaa Al Shafiee, Erdin Ibraim

Abstract:

Stabilizing slopes by using vegetation is considered as a cost-effective and eco-friendly alternative to the conventional methods. The main aim of this study is to investigate the mechanical effect of analogue root systems on the shear strength of different soil types. Three objectives were defined to achieve the main aim of this paper. Firstly, explore the effect of root architectural design to shear strength parameters. Secondly, study the effect of root area ratio (RAR) on the shear strength of two different soil types. Finally, to investigate how different kinds of soil can affect the behavior of the roots during shear failure. 3D printing tool was used to develop different analogue tap root models with different architectural designs. Direct shear tests were performed on Leighton Buzzard (LB) fraction B sand, which represents a coarse sand and Huston sand, which represent medium-coarse sand. All tests were done with the same relative density for both kinds of sand. The results of the direct shear test indicated that using plant roots will increase both friction angle and cohesion of soil. Additionally, different root designs affected differently the shear strength of the soil. Furthermore, the directly proportional relationship was found between root area ratio for the same root design and shear strength parameters of soil. Finally, the root area ratio effect should be combined with branches penetrating the shear plane to get the highest results.

Keywords: leighton buzzard sand, root area ratio, rooted soil, shear strength, slope stabilization

Procedia PDF Downloads 153
2976 The Role of Smart-Taps in Improving Water Accessibility in Rural Ghana

Authors: Ernestina Ohenewaah Denchie, Kevin Lo

Abstract:

Access to clean water is a key element of sustainable development, yet many nations cannot provide reliable water supply to their inhabitants, particularly in rural areas. In Ghana, public smart taps with pre-paid tokens for public standpipe management have been introduced to enhance access to clean water in small towns and rural communities. This research article highlights the impact of pre-paid token systems on water accessibility in small towns and rural Ghana, focusing on their alignment with Sustainable Development Goal 6. We utilize the Technology Acceptance Model (TAM) with data obtained from both quantitative and qualitative responses to demonstrate the user’s acceptance and overall effectiveness of the pre-paid token system in improving access to clean water. We find that among the characteristics of the pre-paid token system, convenience of use, user satisfaction, proximity and accessibility impact smart tap usage positively. Further analyses reveal that providing token loading points at vantage points within communities would improve smart tap usage by about 96%. Finally, our thematic analyses reveal that the problems of the smart tap system can be improved through regular maintenance and technical support, system improvement such as developing an online app for credit loading, restoring lost or unused credits, and better tracking of lost tokens.

Keywords: smart tap, pre-paid, technology acceptance model, water supply

Procedia PDF Downloads 8
2975 Microscopic Analysis of Bulk, High-TC Superconductors by Transmission Kikuchi Diffraction

Authors: Anjela Koblischka-Veneva, Michael Koblischka

Abstract:

In this contribution, the transmission-Kikuchi diffrac-tion (TKD, or sometimes called t-EBSD) is applied to bulk, melt-grown YBa2Cu3O7 (YBCO) superconductors prepared by the MTMG (melt-textured melt-grown) technique and the infiltration (IG) growth technique. TEM slices required for the analysis were prepared by means of focused ion-beam (FIB) milling using mechanically polished sample surfaces, which enable a proper selection of the in-teresting regions for investigations. The required optical transparency was reached by an additional polishing step of the resulting surfaces using FIB-Ga-ion and Ar-ion milling. The improved spatial resolution of TKD enabled the investigation of the tiny Y2BaCuO5 (Y-211) particles having a diameter of about 50-100 nm embedded within the YBCO matrix and of other added secondary phase particles. With the TKD technique, the microstructural properties of the YBCO matrix are studied in detail. It is observed that the matrix shows effects of stress/strain, depending on the size and distribution of the embedded particles, which are important for providing additional flux pinning centers in such superconducting bulk samples. Using the Kernel average misorientation (KAM) maps, the strain induced in the superconducting matrix around the particles, which increases the flux pinning effectivity, can be clearly revealed. This type of analysis of the EBSD/TKD data is, therefore, also important for other material systems, where nanoparticles are embedded in a matrix.

Keywords: electron backscatter Diffraction, transmission Kikuchi diffraction, SEM, YBCO, microstructure, nanoparticles

Procedia PDF Downloads 131
2974 Radioprotective Effects of Selenium and Vitamin-E against 6Mv X-Rays in Human Volunteers Blood Lymphocytes by Micronuclei Assay

Authors: Vahid Changizi, Aram Rostami, Akbar Mosavi

Abstract:

Purpose of study: Critical macromolecules of cells such as DNA are in exposure to damage of free radicals that induced from interaction of ionizing radiation with biological systems. Selenium and vitamin-E are natural compound that has been shown to be a direct free radical scavenger. The aim of this study was to investigate the in vivo/in vitro radioprotective effect of selenium and vitamin-E separately and synergistically against genotoxicity induced by 6MV x-rays irradiation in cultured blood lymphocytes from 15 human volunteers. Methods: Fifteen volunteers were divided in three groups include A, B and C. These groups were given slenium(800 IU), vitamin-E(100 mg) and selenium(400 IU) + vitamin-E(50 mg), respectively. Peripheral blood samples were collected from each group before(0 hr) and 1, 2 and 3 hr after selenium and vitamin-E administration (separately and synergistically). Then the blood samples were irradiated to 200 cGy of 6 Mv x-rays. After that, lymphocyte samples were cultured with mitogenic stimulation to determine the chromosomal aberrations wih micronucleus assay in cytokinesis-blocked binucleated cells. Results: The lymphocytes in the blood samples collected at 1 hr after ingestion selenium and vitamin-E, exposed in vitro to x-rays exhibited a significant decrease in the incidence of micronuclei, compared with control group at 0 hr. The maximum protection and decrease in frequency of micronuclei(50%) was observed at 1 hr after administration of selenium and vitamin-E synergistically. Conclusion: The data suggest that ingestion of selenium and vitamin-E as a radioprotector substances before exposures may reduce genetic damage caused by x-rays irradiation.

Keywords: x-rays, selenium, vitamin-e, lymphocyte, micronuclei

Procedia PDF Downloads 268
2973 Development of Composition and Technology of Vincristine Nanoparticles Using High-Molecular Carbohydrates of Plant Origin

Authors: L. Ebralidze, A. Tsertsvadze, D. Berashvili, A. Bakuridze

Abstract:

Current cancer therapy strategies are based on surgery, radiotherapy and chemotherapy. The problems associated with chemotherapy are one of the biggest challenges for clinical medicine. These include: low specificity, broad spectrum of side effects, toxicity and development of cellular resistance. Therefore, anti-cance drugs need to be develop urgently. Particularly, in order to increase efficiency of anti-cancer drugs and reduce their side effects, scientists work on formulation of nano-drugs. The objective of this study was to develop composition and technology of vincristine nanoparticles using high-molecular carbohydrates of plant origin. Plant polysacharides, particularly, soy bean seed polysaccharides, flaxseed polysaccharides, citrus pectin, gum arabic, sodium alginate were used as objects. Based on biopharmaceutical research, vincristine containing nanoparticle formulations were prepared. High-energy emulsification and solvent evaporation methods were used for preparation of nanosystems. Polysorbat 80, polysorbat 60, sodium dodecyl sulfate, glycerol, polyvinyl alcohol were used in formulation as emulsifying agent and stabilizer of the system. The ratio of API and polysacharides, also the type of the stabilizing and emulsifying agents are very effective on the particle size of the final product. The influence of preparation technology, type and concentration of stabilizing agents on the properties of nanoparticles were evaluated. For the next stage of research, nanosystems were characterized. Physiochemical characterization of nanoparticles: their size, shape, distribution was performed using Atomic force microscope and Scanning electron microscope. The present study explored the possibility of production of NPs using plant polysaccharides. Optimal ratio of active pharmaceutical ingredient and plant polysacharids, the best stabilizer and emulsifying agent was determined. The average range of nanoparticles size and shape was visualized by SEM.

Keywords: nanoparticles, target delivery, natural high molecule carbohydrates, surfactants

Procedia PDF Downloads 272
2972 Technical Evaluation of Upgrading a Simple Gas Turbine Fired by Diesel to a Combined Cycle Power Plant in Kingdom of Suadi Arabistan Using WinSim Design II Software

Authors: Salman Obaidoon, Mohamed Hassan, Omer Bakather

Abstract:

As environmental regulations increase, the need for a clean and inexpensive energy is becoming necessary these days using an available raw material with high efficiency and low emissions of toxic gases. This paper presents a study on modifying a gas turbine power plant fired by diesel, which is located in Saudi Arabia in order to increase the efficiency and capacity of the station as well as decrease the rate of emissions. The studied power plant consists of 30 units with different capacities and total net power is 1470 MW. The study was conducted on unit number 25 (GT-25) which produces 72.3 MW with 29.5% efficiency. In the beginning, the unit was modeled and simulated by using WinSim Design II software. In this step, actual unit data were used in order to test the validity of the model. The net power and efficiency obtained from software were 76.4 MW and 32.2% respectively. A difference of about 6% was found in the simulated power plant compared to the actual station which means that the model is valid. After the validation of the model, the simple gas turbine power plant was converted to a combined cycle power plant (CCPP). In this case, the exhausted gas released from the gas turbine was introduced to a heat recovery steam generator (HRSG), which consists of three heat exchangers: an economizer, an evaporator and a superheater. In this proposed model, many scenarios were conducted in order to get the optimal operating conditions. The net power of CCPP was increased to 116.4 MW while the overall efficiency of the unit was reached to 49.02%, consuming the same amount of fuel for the gas turbine power plant. For the purpose of comparing the rate of emissions of carbon dioxide on each model. It was found that the rate of CO₂ emissions was decreased from 15.94 kg/s to 9.22 kg/s by using the combined cycle power model as a result of reducing of the amount of diesel from 5.08 kg/s to 2.94 kg/s needed to produce 76.5 MW. The results indicate that the rate of emissions of carbon dioxide was decreased by 42.133% in CCPP compared to the simple gas turbine power plant.

Keywords: combined cycle power plant, efficiency, heat recovery steam generator, simulation, validation, WinSim design II software

Procedia PDF Downloads 276
2971 Lead-Free Inorganic Cesium Tin-Germanium Triiodide Perovskites for Photovoltaic Application

Authors: Seyedeh Mozhgan Seyed-Talebi, Javad Beheshtian

Abstract:

The toxicity of lead associated with the lifecycle of perovskite solar cells (PSCs( is a serious concern which may prove to be a major hurdle in the path toward their commercialization. The current proposed lead-free PSCs including Ag(I), Bi(III), Sb(III), Ti(IV), Ge(II), and Sn(II) low-toxicity cations are still plagued with the critical issues of poor stability and low efficiency. This is mainly because of their chemical stability. In the present research, utilization of all inorganic CsSnGeI3 based materials offers the advantages to enhance resistance of device to degradation, reduce the cost of cells, and minimize the carrier recombination. The presence of inorganic halide perovskite improves the photovoltaic parameters of PCSs via improved surface coverage and stability. The inverted structure of simulated devices using a 1D simulator like solar cell capacitance simulator (SCAPS) version 3308 involves TCOHTL/Perovskite/ETL/Au contact layer. PEDOT:PSS, PCBM, and CsSnGeI3 used as hole transporting layer (HTL), electron transporting layer (ETL), and perovskite absorber layer in the inverted structure for the first time. The holes are injected from highly stable and air tolerant Sn0.5Ge0.5I3 perovskite composition to HTM and electrons from the perovskite to ETL. Simulation results revealed a great dependence of power conversion efficiency (PCE) on the thickness and defect density of perovskite layer. Here the effect of an increase in operating temperature from 300 K to 400 K on the performance of CsSnGeI3 based perovskite devices is investigated. Comparison between simulated CsSnGeI3 based PCSs and similar real testified devices with spiro-OMeTAD as HTL showed that the extraction of carriers at the interfaces of perovskite absorber depends on the energy level mismatches between perovskite and HTL/ETL. We believe that optimization results reported here represent a critical avenue for fabricating the stable, low-cost, efficient, and eco-friendly all-inorganic Cs-Sn-Ge based lead-free perovskite devices.

Keywords: hole transporting layer, lead-free, perovskite solar cell, SCAPS-1D, Sn-Ge based

Procedia PDF Downloads 157
2970 Predicting of Hydrate Deposition in Loading and Offloading Flowlines of Marine CNG Systems

Authors: Esam I. Jassim

Abstract:

The main aim of this paper is to demonstrate the prediction of the model capability of predicting the nucleation process, the growth rate, and the deposition potential of second phase particles in gas flowlines. The primary objective of the research is to predict the risk hazards involved in the marine transportation of compressed natural gas. However, the proposed model can be equally used for other applications including production and transportation of natural gas in any high-pressure flow-line. The proposed model employs the following three main components to approach the problem: computational fluid dynamics (CFD) technique is used to configure the flow field; the nucleation model is developed and incorporated in the simulation to predict the incipient hydrate particles size and growth rate; and the deposition of the gas/particle flow is proposed using the concept of the particle deposition velocity. These components are integrated in a comprehended model to locate the hydrate deposition in natural gas flowlines. The present research is prepared to foresee the deposition location of solid particles that could occur in a real application in Compressed Natural Gas loading and offloading. A pipeline with 120 m length and different sizes carried a natural gas is taken in the study. The location of particle deposition formed as a result of restriction is determined based on the procedure mentioned earlier and the effect of water content and downstream pressure is studied. The critical flow speed that prevents such particle to accumulate in the certain pipe length is also addressed.

Keywords: hydrate deposition, compressed natural gas, marine transportation, oceanography

Procedia PDF Downloads 491
2969 Studies on Radio Frequency Sputtered Copper Zinc Tin Sulphide Absorber Layers for Thin Film Solar Cells

Authors: G. Balaji, R. Balasundaraprabhu, S. Prasanna, M. D. Kannan, K. Sivakumaran, David Mcilroy

Abstract:

Copper Zin tin sulphide (Cu2ZnSnS4 or CZTS) is found to be better alternative to Copper Indium gallium diselenide as absorber layers in thin film based solar cells due to the utilisation of earth-abundant materials in the midst of lower toxicity. In the present study, Cu2ZnSnS4 thin films were prepared on soda lime glass using (CuS, ZnS, SnS) targets and were deposited by three different stacking orders, using RF Magnetron sputtering. The substrate temperature was fixed at 300 °C during the depositions. CZTS thin films were characterized using X-ray diffraction, X-ray photoelectron spectroscopy, Raman spectroscopy and UV-Vis-NIR spectroscopy. All the samples exhibited X-ray peaks pertaining to (112) kesterite phase of CZTS, along with the presence of a predominant wurtzite CZTS phase. X-ray photoelectron spectroscopy revealed the presence of all the elements in all the samples. The change in stacking order clearly shows that it affects the structural and phase properties of the films. Relative atomic concentrations of Zn, Cu, Sn and S, which are determined by high-resolution XPS core level spectra integrated peak areas revealed that the CZTS films exhibit inhomogeneity in both stoichiometry and elemental composition. Raman spectroscopy studies on the film showed the presence of CZTS phase. The energy band gap of the CZTS thin films was found to be in the range of 1.5 eV to 1.6 eV. The films were then annealed at 450 °C for 5 hrs and it was found that the predominant nature of the X-ray peaks has transformed from Wurtzite to Kesterite phase which is highly desirable for absorber layers in thin film solar cells. The optimized CZTS layer was used as an absorber layer in thin film solar cells. ZnS and CdS were used as buffer layers which in turn prepared by Hot wall epitaxy technique. Gallium doped Zinc oxide was used as a transparent conducting oxide. The solar cell structure Glass/Mo/CZTS/CdS or ZnS/GZO has been fabricated, and solar cell parameters were measured.

Keywords: earth-abundant, Kesterite, RF sputtering, thin film solar cells

Procedia PDF Downloads 283
2968 Magnetic Bio-Nano-Fluids for Hyperthermia

Authors: Z. Kolacinski, L. Szymanski. G. Raniszewski, D. Koza, L. Pietrzak

Abstract:

Magnetic Bio-Nano-Fluid (BNF) can be composed of a buffer fluid such as plasma and magnetic nanoparticles such as iron, nickel, cobalt and their oxides. However iron is one of the best elements for magnetization by electromagnetic radiation. It can be used as a tool for medical diagnosis and treatment. Radio frequency (RF) radiation is able to heat iron nanoparticles due to magnetic hysteresis. Electromagnetic heating of iron nanoparticles and ferro-fluids BNF can be successfully used for non-invasive thermal ablation of cancer cells. Moreover iron atoms can be carried by carbon nanotubes (CNTs) if iron is used as catalyst for CNTs synthesis. Then CNTs became the iron containers and they screen the iron content against oxidation. We will present a method of CNTs addressing to the required cells. For thermal ablation of cancer cells we use radio frequencies for which the interaction with human body should be limited to minimum. Generally, the application of RF energy fields for medical treatment is justified by deep tissue penetration. The highly iron doped CNTs as the carriers creating magnetic fluid will be presented. An excessive catalyst injection method using electrical furnace and microwave plasma reactor will be presented. This way it is possible to grow the Fe filled CNTs on a moving surface in continuous synthesis process. This also allows producing uniform carpet of the Fe filled CNTs carriers. For the experimental work targeted to cell ablation we used RF generator to measure the increase in temperature for some samples like: solution of Fe2O3 in BNF which can be plasma-like buffer, solutions of pure iron of different concentrations in plasma-like buffer and in buffer used for a cell culture, solutions of carbon nanotubes (MWCNTs) of different concentrations in plasma-like buffer and in buffer used for a cell culture. Then the targeted therapies which can be effective if the carriers are able to distinguish the difference between cancerous and healthy cell’s physiology are considered. We have developed an approach based on ligand-receptor or antibody-antigen interactions for the case of colon cancer.

Keywords: cancer treatment, carbon nano tubes, drag delivery, hyperthermia, iron

Procedia PDF Downloads 416
2967 The Positive Effects of Social Distancing on Individual Work Outcomes in the Context of COVID-19

Authors: Fan Wei, Tang Yipeng

Abstract:

The outbreak of COVID-19 in early 2020 has been raging around the world, which has severely affected people's work and life. In today's post-pandemic era, although the pandemic has been effectively controlled, people still need to maintain social distancing at all times to prevent the further spread of the virus. Based on this, social distancing in the context of the pandemic has aroused widespread attention from scholars. At present, most studies exploring the influencing factors of social distancing are studying the negative impact of social distancing on the physical and mental state of special groups from the inter-individual level, and their more focus on the forced complete social distancing during the severe period of the pandemic. Few studies have focused on the impact of social distancing on working groups in the post-pandemic era from the within-individual level. In order to explore this problem, this paper constructs a cross-level moderating model based on resource conservation theory from the perspective of psychological resources. A total of 81 subjects were recruited to fill in the three-stage questionnaires each day for 10 working days, and 661valid questionnaires were finally obtained. Through the empirical tests, the following conclusions were finally obtained: (1) At the within-individual level, daily social distancing is positively correlated with the second day’s recovery, and the individual’s low sociability regulates the relationship between social distancing and recovery. The indirect effect of daily social distancing through recovery has positive relationship employees’ work engagement and work-goal progress only when the individual has low sociability. For individuals with high sociability, none of these paths are significant. (2) At the within-individual level, there is a significant relationship between individual's recovery and work engagement and work-goal progress, indicating that the recovery of resources can produce positive work outcomes. According to the results, this study believes that in the post-pandemic era, social distancing can not only effectively prevent and control the pandemic but also have positive impacts. Employees can use the time and energy originally saved for social activities through social distancing to invest in things that can provide resources and help them recover.

Keywords: social distancing, recovery, work engagement, work goal progress, sociability

Procedia PDF Downloads 134
2966 Effects of Feeding Time on Survival Rates, Growth Performance and Feeding Behavior of Juvenile Catfish

Authors: Abdullahi Ibrahim

Abstract:

The culture of Clarias gariepinus for fish production is becoming increasingly essential as the fish is contributing to the food abundance and nutritional benefit to family health, income generation, and employment opportunities. The effect of feeding frequency was investigated over a period of ten (10) weeks; the experiment was conducted to monitor survival rates, growth performance, and feeding behavior of juvenile catfish. The experimental fish were randomly assigned to five treatment groups; (i.e., with different feeding frequency intervals) of 100 fish each. Each treatment was replicated twice with 50 fish per replicate. All the groups were fed with floating fish feed (blue crown®). The five treatments (feeding frequency) were T1- once a day feeding of night hours only, T2- twice a day feeding time of morning and night hours, T3- trice a day feeding time of morning, evening and night hours, T-4 four times a day feeding of morning, afternoon, evening, and night hours, T-5 five times a day feeding at four hours interval. There were significant differences (p > 0.05) among treatments. Feed intake and weight gain improved significantly (p < 0.05) in T-4 and T-3. The best of the feeding time on weight gain, survival rate, and feed conversion ratio were obtained at three times a day feeding (T-3) compared to other treatments, especially those fed once and five times feeding a regiment. This might be attributed to the high level of dissolve oxygen and less stress. Feeding fish three times a day is therefore recommended for efficient catfish production to maximize profits as the feed represents more than 50% of aquaculture inputs, particularly in intensive farming systems.

Keywords: catfish, floating fish feed, dissolve oxygen, juvenile

Procedia PDF Downloads 156
2965 Acoustic Modeling of a Data Center with a Hot Aisle Containment System

Authors: Arshad Alfoqaha, Seth Bard, Dustin Demetriou

Abstract:

A new multi-physics acoustic modeling approach using ANSYS Mechanical FEA and FLUENT CFD methods is developed for modeling servers mounted to racks, such as IBM Z and IBM Power Systems, in data centers. This new approach allows users to determine the thermal and acoustic conditions that people are exposed to within the data center. The sound pressure level (SPL) exposure for a human working inside a hot aisle containment system inside the data center is studied. The SPL is analyzed at the noise source, at the human body, on the rack walls, on the containment walls, and on the ceiling and flooring plenum walls. In the acoustic CFD simulation, it is assumed that a four-inch diameter sphere with monopole acoustic radiation, placed in the middle of each rack, provides a single-source representation of all noise sources within the rack. Ffowcs Williams & Hawkings (FWH) acoustic model is employed. The target frequency is 1000 Hz, and the total simulation time for the transient analysis is 1.4 seconds, with a very small time step of 3e-5 seconds and 10 iterations to ensure convergence and accuracy. A User Defined Function (UDF) is developed to accurately simulate the acoustic noise source, and a Dynamic Mesh is applied to ensure acoustic wave propagation. Initial validation of the acoustic CFD simulation using a closed-form solution for the spherical propagation of an acoustic point source is performed.

Keywords: data centers, FLUENT, acoustics, sound pressure level, SPL, hot aisle containment, IBM

Procedia PDF Downloads 178
2964 Bottleneck Modeling in Information Technology Service Management

Authors: Abhinay Puvvala, Veerendra Kumar Rai

Abstract:

A bottleneck situation arises when the outflow is lesser than the inflow in a pipe-like setup. A more practical interpretation of bottlenecks emphasizes on the realization of Service Level Objectives (SLOs) at given workloads. Our approach detects two key aspects of bottlenecks – when and where. To identify ‘when’ we continuously poll on certain key metrics such as resource utilization, processing time, request backlog and throughput at a system level. Further, when the slope of the expected sojourn time at a workload is greater than ‘K’ times the slope of expected sojourn time at the previous step of the workload while the workload is being gradually increased in discrete steps, a bottleneck situation arises. ‘K’ defines the threshold condition and is computed based on the system’s service level objectives. The second aspect of our approach is to identify the location of the bottleneck. In multi-tier systems with a complex network of layers, it is a challenging problem to locate bottleneck that affects the overall system performance. We stage the system by varying workload incrementally to draw a correlation between load increase and system performance to the point where Service Level Objectives are violated. During the staging process, multiple metrics are monitored at hardware and application levels. The correlations are drawn between metrics and the overall system performance. These correlations along with the Service Level Objectives are used to arrive at the threshold conditions for each of these metrics. Subsequently, the same method used to identify when a bottleneck occurs is used on metrics data with threshold conditions to locate bottlenecks.

Keywords: bottleneck, workload, service level objectives (SLOs), throughput, system performance

Procedia PDF Downloads 239
2963 MIMO Radar-Based System for Structural Health Monitoring and Geophysical Applications

Authors: Davide D’Aria, Paolo Falcone, Luigi Maggi, Aldo Cero, Giovanni Amoroso

Abstract:

The paper presents a methodology for real-time structural health monitoring and geophysical applications. The key elements of the system are a high performance MIMO RADAR sensor, an optical camera and a dedicated set of software algorithms encompassing interferometry, tomography and photogrammetry. The MIMO Radar sensor proposed in this work, provides an extremely high sensitivity to displacements making the system able to react to tiny deformations (up to tens of microns) with a time scale which spans from milliseconds to hours. The MIMO feature of the system makes the system capable of providing a set of two-dimensional images of the observed scene, each mapped on the azimuth-range directions with noticeably resolution in both the dimensions and with an outstanding repetition rate. The back-scattered energy, which is distributed in the 3D space, is projected on a 2D plane, where each pixel has as coordinates the Line-Of-Sight distance and the cross-range azimuthal angle. At the same time, the high performing processing unit allows to sense the observed scene with remarkable refresh periods (up to milliseconds), thus opening the way for combined static and dynamic structural health monitoring. Thanks to the smart TX/RX antenna array layout, the MIMO data can be processed through a tomographic approach to reconstruct the three-dimensional map of the observed scene. This 3D point cloud is then accurately mapped on a 2D digital optical image through photogrammetric techniques, allowing for easy and straightforward interpretations of the measurements. Once the three-dimensional image is reconstructed, a 'repeat-pass' interferometric approach is exploited to provide the user of the system with high frequency three-dimensional motion/vibration estimation of each point of the reconstructed image. At this stage, the methodology leverages consolidated atmospheric correction algorithms to provide reliable displacement and vibration measurements.

Keywords: interferometry, MIMO RADAR, SAR, tomography

Procedia PDF Downloads 196
2962 Biosorption of Lead (II) from Lead Acid Battery Industry Wastewater by Immobilized Dead Isolated Bacterial Biomass

Authors: Harikrishna Yadav Nanganuru, Narasimhulu Korrapati

Abstract:

Over the past many years, many sites in the world have been contaminated with heavy metals, which are the largest class of contaminants. Lead is one of the toxic heavy metals contaminated in the environment. Lead is not biodegradable, that’s why it is accumulated in the human body and impacts all the systems of the human body when it has been taken by humans. The accumulation of lead in the water environment has been showing adverse effects on the public health. So the removal of lead from the water environment by the biosorption process, which is emerged as a potential method for the lead removal, is an efficient approach. This work was focused to examine the removal of Lead [Pb (II)] ions from aqueous solution and effluent from battery industry. Lead contamination in water is a widespread problem throughout the world and mainly results from lead acid battery manufacturing effluent. In this work, isolated bacteria from wastewater of lead acid battery industry has been utilized for the removal of lead. First effluent from the lead acid battery industry was characterized by the inductively coupled plasma atomic emission spectrometry (ICP – AES). Then the bacteria was isolated from the effluent and used it’s immobilized dead mass for the biosorption of lead. Scanning electron microscopic (SEM) and Atomic force microscopy (AFM) studies clearly suggested that the Lead (Pb) was adsorbed efficiently. The adsorbed percentage of lead (II) from waste was 97.40 the concentration of lead (II) is measured by Atomic Absorption Spectroscopy (AAS). From the result of AAS it can be concluded that immobilized isolated dead mass was well efficient and useful for biosorption of lead contaminated waste water.

Keywords: biosorption, ICP-AES, lead (Pb), SEM

Procedia PDF Downloads 385
2961 A Collaborative, Arts-Informed Action Research Investigation of Child-Led Assessment

Authors: Dragana Gnjatovic

Abstract:

Assessment is a burning topic in education policy and practice due to measurement-driven neoliberal agendas of quality and standardisation of assessment practice through high stakes standardised testing systems that are now influencing early childhood education. This paper presents a collaborative, arts-informed action research project which places children at the centre of their learning, with assessment as an integral part of play-based learning processes. It aims to challenge traditional approaches to assessment that are often teacher-led and decontextualised from the processes of learning through exploring approaches where children's voices are central, and their creative arts expressions are used to assess learning and development. The theoretical framework draws on Vygotsky's sociocultural theory and Freire's critical pedagogy, which indicate the importance of socially constructed reality where knowledge is the result of collaboration between children and adults. This reality perceives children as competent agents of their own learning processes. An interpretive-constructivist and critical-transformative paradigm underpin collaborative action research in a three to five-year-old setting, where creative methods like storytelling, play, drama, drawing are used to assess children's learning. As data collection and analysis are still in process, this paper will present the methodology and some data vignettes, with the aim of stimulating discussion about innovation in assessment and contribution of the collaborative enquiry in the field of Early Childhood Education and Care.

Keywords: assessment for learning, creative methodologies, collaborative action research, early childhood education and care

Procedia PDF Downloads 138
2960 Exploring the Association between Risks Emerging from Climate Change Scenarios and the Built Environment

Authors: Abdullah M. Alzahrani, Abdel Halim Boussabaine

Abstract:

There is an international consensus on the climate change in the entire world and this is as a result of the combination of the natural factors, such as volcanoes and hurricanes with increased of human activity on the earth, such as industrial renaissance. Where this solidarity increases emissions of greenhouse gases GHGs that considered as the main driver of climate change scenarios and related emerging risks and impacts on buildings. These climatic risks including damages, disruption and disquiet are set to increase and it is considered as the main challenges and difficulties facing built environment due to major implications on assets sector. Consequently, the threat from climate change patterns has a significant impact on a variety of complex human decisions, which affect all aspects of living. Understanding the relationship between buildings and such risks arising from climate change scenarios on buildings are the key in insuring the optimal timing and design of policies and systems, which affect all aspects of the built environment. This paper will uncovering this correlation between emerging climate change risks and the building assets. In addition, how these emerging risks can be classified in practical way in terms of their impact type on buildings. Hence, this mapping will assist professionals and interested parties in the building sector to cope with such risks in several systematic ways including development and designing of mitigation and adaptation strategies and processes of design, specification, construction, and operation; all these leads to successful management of assets.

Keywords: climate change, climate change risks, built environment, building sector, impacts

Procedia PDF Downloads 355
2959 Generation of ZnO-Au Nanocomposite in Water Using Pulsed Laser Irradiation

Authors: Elmira Solati, Atousa Mehrani, Davoud Dorranian

Abstract:

Generation of ZnO-Au nanocomposite under laser irradiation of a mixture of the ZnO and Au colloidal suspensions are experimentally investigated. In this work, firstly ZnO and Au nanoparticles are prepared by pulsed laser ablation of the corresponding metals in water using the 1064 nm wavelength of Nd:YAG laser. In a second step, the produced ZnO and Au colloidal suspensions were mixed in different volumetric ratio and irradiated using the second harmonic of a Nd:YAG laser operating at 532 nm wavelength. The changes in the size of the nanostructure and optical properties of the ZnO-Au nanocomposite are studied as a function of the volumetric ratio of ZnO and Au colloidal suspensions. The crystalline structure of the ZnO-Au nanocomposites was analyzed by X-ray diffraction (XRD). The optical properties of the samples were examined at room temperature by a UV-Vis-NIR absorption spectrophotometer. Transmission electron microscopy (TEM) was done by placing a drop of the concentrated suspension on a carbon-coated copper grid. To further confirm the morphology of ZnO-Au nanocomposites, we performed Scanning electron microscopy (SEM) analysis. Room temperature photoluminescence (PL) of the ZnO-Au nanocomposites was measured to characterize the luminescence properties of the ZnO-Au nanocomposites. The ZnO-Au nanocomposites were characterized by Fourier transform infrared (FTIR) spectroscopy. The X-ray diffraction pattern shows that the ZnO-Au nanocomposites had the polycrystalline structure of Au. The behavior observed by images of transmission electron microscope reveals that soldering of Au and ZnO nanoparticles include their adhesion. The plasmon peak in ZnO-Au nanocomposites was red-shifted and broadened in comparison with pure Au nanoparticles. By using the Tauc’s equation, the band gap energy for ZnO-Au nanocomposites is calculated to be 3.15–3.27 eV. In this work, the formation of ZnO-Au nanocomposites shifts the FTIR peak of metal oxide bands to higher wavenumbers. PL spectra of the ZnO-Au nanocomposites show that several weak peaks in the ultraviolet region and several relatively strong peaks in the visible region. SEM image indicates that the morphology of ZnO-Au nanocomposites produced in water was spherical. The TEM images of ZnO-Au nanocomposites demonstrate that with increasing the volumetric ratio of Au colloidal suspension the adhesion increased. According to the size distribution graphs of ZnO-Au nanocomposites with increasing the volumetric ratio of Au colloidal suspension the amount of ZnO-Au nanocomposites with the smaller size is further.

Keywords: Au nanoparticles, pulsed laser ablation, ZnO-Au nanocomposites, ZnO nanoparticles

Procedia PDF Downloads 346
2958 Sustainability of Ecotourism Related Activities in the Town of Yercaud: A Modeling Study

Authors: Manoj Gupta Charan Pushparaj

Abstract:

Tourism related activities are getting popular day by day and tourism has become an integral part of everyone’s life. Ecotourism initiatives have grown enormously in the past decade, and the concept of ecotourism has shown to bring great benefits in terms of environment conservation and to improve the livelihood of local people. However, the potential of ecotourism to sustain improving the livelihood of the local population in the remote future is a topic of active debate. A primary challenge that exists in this regard is the enormous costs of limiting the impacts of tourism related activities on the environment. Here we employed systems modeling approach using computer simulations to determine if ecotourism activities in the small hill town of Yercaud (Tamil Nadu, India) can be sustained over years in improving the livelihood of the local population. Increasing damage to the natural environment as a result of tourism-related activities have plagued the pristine hill station of Yercaud. Though ecotourism efforts can help conserve the environment and enrich local population, questions remain if this can be sustained in the distant future. The vital state variables in the model are the existing tourism foundation (labor, services available to tourists, etc.,) in the town of Yercaud and its natural environment (water, flora and fauna). Another state variable is the textile industry that drives the local economy. Our results would help to understand if environment conservation efforts are sustainable in Yercaud and would also offer suggestions to make it sustainable over the course of several years.

Keywords: ecotourism, simulations, modeling, Yercaud

Procedia PDF Downloads 275
2957 In-silico DFT Study, Molecular Docking, ADMET Predictions, and DMS of Isoxazolidine and Isoxazoline Analogs with Anticancer Properties

Authors: Moulay Driss Mellaoui, Khadija Zaki, Khalid Abbiche, Abdallah Imjjad, Rachid Boutiddar, Abdelouahid Sbai, Aaziz Jmiai, Souad El Issami, Al Mokhtar Lamsabhi, Hanane Zejli

Abstract:

This study presents a comprehensive analysis of six isoxazolidine and isoxazoline derivatives, leveraging a multifaceted approach that combines Density Functional Theory (DFT), AdmetSAR analysis, and molecular docking simulations to explore their electronic, pharmacokinetic, and anticancer properties. Through DFT analysis, using the B3LYP-D3BJ functional and the 6-311++G(d,p) basis set, we optimized molecular geometries, analyzed vibrational frequencies, and mapped Molecular Electrostatic Potentials (MEP), identifying key sites for electrophilic attacks and hydrogen bonding. Frontier Molecular Orbital (FMO) analysis and Density of States (DOS) plots revealed varying stability levels among the compounds, with 1b, 2b, and 3b showing slightly higher stability. Chemical potential assessments indicated differences in binding affinities, suggesting stronger potential interactions for compounds 1b and 2b. AdmetSAR analysis predicted favorable human intestinal absorption (HIA) rates for all compounds, highlighting compound 3b superior oral effectiveness. Molecular docking and molecular dynamics simulations were conducted on isoxazolidine and 4-isoxazoline derivatives targeting the EGFR receptor (PDB: 1JU6). Molecular docking simulations confirmed the high affinity of these compounds towards the target protein 1JU6, particularly compound 3b, among the isoxazolidine derivatives, compound 3b exhibited the most favorable binding energy, with a g score of -8.50 kcal/mol. Molecular dynamics simulations over 100 nanoseconds demonstrated the stability and potential of compound 3b as a superior candidate for anticancer applications, further supported by structural analyses including RMSD, RMSF, Rg, and SASA values. This study underscores the promising role of compound 3b in anticancer treatments, providing a solid foundation for future drug development and optimization efforts.

Keywords: isoxazolines, DFT, molecular docking, molecular dynamic, ADMET, drugs.

Procedia PDF Downloads 50