Search results for: quantum transport

Authors: Mohamed Abd Esselem Dems, Souhila Laib, Nadjia Latelli, Nadia Ouddai

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In this work, we have developed QSAR model for Relative Binding Affinity (RBA) of a large diverse set of estradiol among these derivatives, the organometallic derivatives. By dividing the dataset into a training set of 24 compounds and a test set of 6 compounds. The DFT method was used to calculate quantum chemical descriptors and physicochemical descriptors (MR and MLOGP) were performed using E-Dragon. All the validations indicated that the QSAR model built was robust and satisfactory (R2 = 90.12, Q2LOO = 86.61, RMSE = 0.272, F = 60.6473, Q2ext =86.07). We have therefore apply this model to predict the RBA, for two isomers β and α wherein Mn(CO)3 complex with the aromatic ring of estradiol, and the two isomers show little appreciation for the estrogenic receptor (RBAβ = 1.812 and RBAα = 1.741).

Keywords: DFT, estradiol, haptotropic rearrangement, QSAR, relative binding affinity

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Authors: Pejman Hosseinioun, Ali Safari, Hamed Sarbazi

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Graphene is a one-atom-thick sheet of carbon with numerous impressive properties. It is a promising material for future high-speed nanoelectronics due to its intrinsic superior carrier mobility and very high saturation velocity. These exceptional carrier transport properties suggest that graphene field effect transistors (G-FETs) can potentially outperform other FET technologies. In this paper, detailed discussions are introduced for Graphene Transistors Based Microwave Amplifiers.

Keywords: graphene, microwave FETs, microwave amplifiers, transistors

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Authors: Waroton Paisuwan, Mongkol Sukwattanasinitt, Mamoru Tobisu, Anawat Ajavakom

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Novel dihydroquinoline derivatives (DHP and DHP-OH) were synthesized in one pot via a tandem trimerization-cyclization of methylpropiolate. DHP and DHP-OH possess strong blue fluorescence with high quantum efficiencies over 0.70 in aqueous media. DHP-OH displays a remarkable fluorescence quenching selectively to the presence of Au3+ through the oxidation of dihydropyridine to pyridinium ion as confirmed by NMR and HRMS. DHP-OH was used to demonstrate the quantitative analysis of Au3+ in water samples with the limit of detection of 33 ppb and excellent recovery (>95%). This fluorescent probe was also applied for the determination of Au3+ residue in the gold nanoparticle solution and a paper-based sensing strip for the on-site detection of Au3+.

Keywords: Gold(III) ion detection, Fluorescent sensor, Fluorescence quenching, Dihydropyridine, Gold nanoparticles (AuNPs)

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Authors: M. Sikoń, E. Bidzińska

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An attempt to apply EPR (Electron Paramagnetic Resonance) spectroscopy to experimental analysis of the mechanical state of the loaded material is considered in this work. Theory concerns the participation of electrons in transfer of mechanical action. The model of measurement is shown by applying classical mechanics and quantum mechanics. Theoretical analysis is verified using EPR spectroscopy twice, once for the free spacemen and once for the mechanical loaded spacemen. Positive results in the form of different spectra for free and loaded materials are used to describe the mechanical state in continuum based on statistical mechanics. Perturbation of the optical electrons in the field of the mechanical interactions inspires us to propose new optical properties of the materials with mechanical stresses.

Keywords: Cosserat medium, EPR spectroscopy, optical active electrons, optical activity

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Authors: Josef Brychta, Jiri Kratochvil, Marek Pagac

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The group of progressive cutting materials can include non-traditional, emerging and less-used materials that can be an efficient use of cutting their lead to a quantum leap in the field of machining. This is essentially a “superhard” materials (STM) based on polycrystalline diamond (PCD) and polycrystalline cubic boron nitride (PCBN) cutting performance ceramics and development is constantly "perfecting" fine coated cemented carbides. The latter cutting materials are broken down by two parameters, toughness and hardness. A variation of alloying elements is always possible to improve only one of each parameter. Reducing the size of the core on the other hand doing achieves "contradictory" properties, namely to increase both hardness and toughness.

Keywords: grained cutting materials difficult to machine materials, optimum utilization, mechanic, manufacturing

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Authors: Bhaumik Patel, Amit Gotecha

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Commercial centres of different hierarchy and sizes play a vital role in the growth and development of the city. Economic uncertainty and demand for space leads to more urban sprawl and emerging more commercial spaces. The study was focused on the understanding of various indicators affecting the commercial development that can help to solve many issues related to commercial urban development and can guide for future employment growth centre development, Accessibility, Infrastructure, Planning and development regulations and Market forces. The aim of the study was to review characteristics and identifying employment density of Commercial Employment Sub-centres by achieving objectives Understanding various employment sub-centres, Identifying characteristics and deriving behaviour of employment densities and Evaluating and comparing employment sub-centres for the Ahmedabad city. Commercial employment sub-centres one in old city (Kalupur), second in highly developed commercial (C.G.road-Ashram road) and third in the latest developing commercial area (Prahladnagar) were identified by distance from city centre, Land use diversity, Access to Major roads and Public transport, Population density in proximity, Complimentary land uses in proximity and Land price. Commercial activities were categorised into retail, wholesale and service sector and sub categorised into various activities. From the study, Time period of establishment of the unit is a critical parameter for commercial activity, building height, and land-use diversity. Employment diversity is also one parameter for the commercial centre. The old city has retail, wholesale and trading and higher commercial density concerning units and employment both. Prahladnagar area functioned as commercial due to market pressure and developed as more units rather than a requirement. Employment density is higher in the centre of the city, as far as distance increases from city centre employment density and unit density decreases. Characters of influencing employment density and unit density are distance from city centre, development type, establishment time period, building density, unit density, public transport accessibility and road connectivity.

Keywords: commercial employment sub-centres, employment density, employment diversity, unit density

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Authors: Hamidreza Fazlollahi

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The Re ́nyi entropy comprises a group of data estimates that sums up the well-known Shannon entropy, acquiring a considerable lot of its properties. It appears as unqualified and restrictive entropy, relative entropy, or common data, and has found numerous applications in information theory. In the Re ́nyi’s argument, the area law of the black hole entropy plays a significant role. However, the total entropy can be modified by some quantum effects, motivated by the randomness of a system. In this note, by employing this modified entropy relation, we have derived corrections to Friedmann equations. Taking this entropy associated with the apparent horizon of the Friedmann-Robertson-Walker Universe and assuming the first law of thermodynamics, dE=T_A (dS)_A+WdV, satisfies the apparent horizon, we have reconsidered expanding Universe. Also, the second thermodynamics law has been examined.

Keywords: Friedmann equations, dark energy, first law of thermodynamics, Reyni entropy

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Authors: Wasaporn Techapeeraparnich

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Bringing private investor involving in providing public infrastructure have been increasingly used worldwide, and there is no exception for developing countries like Thailand. Recently, there is a huge investment opportunity for public-private partnership (PPP) in Thailand, especially in the transportation sector. This paper analyses the development of the PPP since the early beginning of PPP in different service sectors. It also summarizes the development of PPP and its application in terms of usage, opportunities and trends particularly in the transport sector. The results are aimed to draw some lessons learned for future development.

Keywords: case study, public-private partnership, transportation, Thailand

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Authors: Eunae Lee, Oh-Kuen Kwon, Ki-Sub Kim, Jeong Won Kang

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We investigated the dynamic properties of graphene-nanoribbon (GNR) memory encapsulating graphene-nanoflake (GNF) shuttle in the potential to be applicable as a non-volatile random access memory via molecular dynamics simulations. This work explicitly demonstrates that the GNR encapsulating the GNF shuttle can be applied to nonvolatile memory. The potential well was originated by the increase of the attractive vdW energy between the GNRs when the GNF approached the edges of the GNRs. So the bistable positions were located near the edges of the GNRs. Such a nanoelectromechanical non-volatile memory based on graphene is also applicable to the development of switches, sensors, and quantum computing.

Keywords: graphene nanoribbon, graphene nanoflake, shuttle memory, molecular dynamics

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Authors: Guillermo E. Quintero, Edwin G. Perez, Oriel Sanchez, Christian Espinosa-Bustos, Denis Fuentealba, Margarita E. Aliaga

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Bisulfite ion (HSO3-) has been used as a preservative in food, drinks, and medication. However, it is well-known that HSO3- can cause health problems like asthma and allergic reactions in people. Due to the above, the development of analytical methods for detecting this ion has gained great interest. In line with the above, the current use of colorimetric and/or fluorescent probes as a detection technique has acquired great relevance due to their high sensitivity and accuracy. In this context, 2-quinolinone derivatives have been found to possess promising activity as antiviral agents, sensitizers in solar cells, antifungals, antioxidants, and sensors. In particular, 7-(diethylamino)-2-quinolinone derivatives have attracted attention in recent years since their suitable photophysical properties become promising fluorescent probes. In Addition, there is evidence that photophysical properties and reactivity can be affected by the study medium, such as micellar media. Based on the above background, 7-(diethylamino)-2-quinolinone derivatives based chalcone will be able to be incorporated into a cationic micellar environment (Cetyltrimethylammonium bromide, CTAB). Furthermore, the supramolecular control induced by the micellar environment will increase the reactivity of these derivatives towards nucleophilic analytes such as HSO3- (Michael-type addition reaction), leading to the generation of new colorimetric and/or fluorescent probes. In the present study, two derivatives of 7-(diethylamino)-2-quinolinone based chalcone DQD1-2 were synthesized according to the method reported by the literature. These derivatives were structurally characterized by 1H, 13C NMR, and HRMS-ESI. In addition, UV-VIS and fluorescence studies determined absorption bands near 450 nm, emission bands near 600 nm, fluorescence quantum yields near 0.01, and fluorescence lifetimes of 5 ps. In line with the foregoing, these photophysical properties aforementioned were improved in the presence of a cationic micellar medium using CTAB thanks to the formation of adducts presenting association constants of the order of 2,5x105 M-1, increasing the quantum yields to 0.12 and the fluorescence lifetimes corresponding to two lifetimes near to 120 and 400 ps for DQD1 and DQD2. Besides, thanks to the presence of the micellar medium, the reactivity of these derivatives with nucleophilic analytes, such as HSO3-, was increased. This was achieved through kinetic studies, which demonstrated an increase in the bimolecular rate constants in the presence of a micellar medium. Finally, probe DQD1 was chosen as the best sensor since it was assessed to detect HSO3- with excellent results.

Keywords: bisulfite detection, cationic micelle, colorimetric probes, quinolinone derivatives

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Authors: Dimitrios Dimitriou, Maria Sartzetaki

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In the early days of the of civil aviation, airports are totally state-owned companies under the control of national authorities or regional governmental bodies. From that time the picture has totally changed and airports privatisation and airport business commercialisation are key success factors to stimulate air transport demand, generate revenues and attract investors, linked to reliable and resilience of air transport system. Nowadays, airport's corporate strategy deals with policies and actions, affecting essential the business plans, the financial targets and the economic footprint in a regional economy they serving. Therefore, exploring airport corporate strategy is essential to support the decision in business planning, management efficiency, sustainable development and investment attractiveness on one hand; and define policies towards traffic development, revenues generation, capacity expansion, cost efficiency and corporate social responsibility. This paper explores key outputs in airport corporate strategy for different ownership schemes. The airport corporations are grouped in three major schemes: (a) Public, in which the public airport operator acts as part of the government administration or as a corporised public operator; (b) Mixed scheme, in which the majority of the shares and the corporate strategy is driven by the private or the public sector; and (c) Private, in which the airport strategy is driven by the key aspects of globalisation and liberalisation of the aviation sector. By a systemic approach, the key drivers in corporate strategy for modern airport business structures are defined. Key objectives are to define the key strategic opportunities and challenges and assess the corporate goals and risks towards sustainable business development for each scheme. The analysis based on an extensive cross-sectional dataset for a sample of busy European airports providing results on corporate strategy key priorities, risks and business models. The conventional wisdom is to highlight key messages to authorities, institutes and professionals on airport corporate strategy trends and directions.

Keywords: airport corporate strategy, airport ownership, airports business models, corporate risks

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Authors: Carolina S. Monteiro, Eugénia Pinto, Miguel A. Faria, Sara C. Cunha

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About half of the world's population eats rice daily, making it the primary food source for billions of people. Besides its nutrition potential, rice can be a significant route of exposure to many contaminants. Mycotoxins are an example of such contaminants that can be present in rice. Among them, ochratoxin (OTA), citrinin (CIT), and zearalenone (ZEN) are frequently reported in rice. During digestion, only a fraction of mycotoxins from food can be absorbed (bioaccessible fraction), influencing their ability to cause toxic effects. Insufficient knowledge of the bioavailability of mycotoxins, alone and in combination, may hinder an accurate risk assessment of contaminants ingested by humans. In this context, two different rice (Oryza sativa) varieties, Carolino white and Carolino brown, both with and without turmeric, were boiled and individually spiked with OTA, CIT, and ZEN plus with its combination. Subsequently, samples were submitted to the INFOGEST harmonized in vitro digestion protocol to evaluate the bioaccessibility of mycotoxins. Afterward, the in vitro intestinal transport of the mycotoxins, both alone and in combination, was evaluated in digests of Carolino white rice with and without turmeric. Assays were performed with a monolayers of of Caco-2 and HT-29 cells. Bioaccessibility of OTA and ZEN, alone and in combination, were similar in Carolino white and brown rice with or without turmeric. For CIT, when Carolino white rice was used, the bioaccessibility was higher alone than in combination (62.00% vs. 25.00%, without turmeric; 87.56% vs. 53.87%, with turmeric); however, with Carolino brown rice was the opposite (66.38% vs. 75.20%, without turmeric; 43.89% vs. 59.44%, with turmeric). All the mycotoxins, isolated, reached the higher bioaccessibility in the Carolino white rice with turmeric (CIT: 87.56%; OTA: 59.24%; ZEN: 58.05%). When mycotoxins are co-present, the higher bioaccessibility of each one varies with the type of rice. In general, when turmeric is present, bioaccessibility increases, except for CIT, using Carolino brown rice. Concerning the intestinal absorption in vitro, after 3 hours of transport, all mycotoxins were detected in the basolateral compartment being thus transported through the cells monolayer. ZEN presented the highest fraction absorbed isolated and combined, followed by CIT and OTA. These findings highlight that the presence of other components in the complex dietary matrix, like turmeric, and the co-presence of mycotoxins can affect its final bioavailability with obvious implications for health risk. This work provides new insights to qualitatively and quantitatively describe mycotoxin in rice fate during human digestion and intestinal absorption and further contribute to better risk assessment.

Keywords: bioaccessibility, digestion, intestinal absorption, mycotoxins

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Authors: Salah Menouar, Sara Hassoul

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The dynamic of time-dependent three coupled oscillators is studied through an approach based on decoupling of them using the unitary transformation method. From a first unitary transformation, the Hamiltonian of the complicated original system is transformed to an equal but a simple one associated with the three coupled oscillators of which masses are unity. Finally, we diagonalize the matrix representation of the transformed hamiltonian by using a unitary matrix. The diagonalized Hamiltonian is just the same as the Hamiltonian of three simple oscillators. Through these procedures, the coupled oscillatory subsystems are completely decoupled. From this uncouplement, we can develop complete dynamics of the whole system in an easy way by just examining each oscillator independently. Such a development of the mechanical theory can be done regardless of the complication of the parameters' variations.

Keywords: schrödinger equation, hamiltonian, time-dependent three coupled oscillators, unitary transformation

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Authors: Zina Ghiloufi, Tahar Khir

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A transient three-dimensional computational fluid dynamics (CFD) model is developed to determine the velocity and temperature distribution in different positions cold room during pre-cooling of dates. The turbulence model used is the k-ω Shear Stress Transport (SST) with the standard wall function, the air. The numerical results obtained show that cooling rate is not uniform inside the room; the product at the medium of room has a slower cooling rate. This cooling heterogeneity has a large effect on the energy consumption during cold storage.

Keywords: CFD, cold room, cooling rate, dDates, numerical simulation, k-ω (SST)

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Authors: Jacques M. Berner, Lehlogonolo Maloma

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Context: Glyphosate, a widely used herbicide, has raised concerns about its impact on various crops. Amaranthus cruentus, an important grain crop species, is particularly susceptible to glyphosate. Understanding the specific disruptions caused by glyphosate on the photosynthetic process in Amaranthus cruentus is crucial for assessing its effects on crop productivity and ecological sustainability. Research Aim: This study aimed to investigate the dose-dependent impact of glyphosate on the photochemical efficiency of Amaranthus cruentus using the OJIP transient analysis. The goal was to assess the specific disruptions caused by glyphosate on key parameters of photosystem II. Methodology: The experiment was conducted in a controlled greenhouse environment. Amaranthus cruentus plants were exposed to different concentrations of glyphosate, including half, recommended, and double the recommended application rates. The photochemical efficiency of the plants was evaluated using non-invasive chlorophyll a fluorescence measurements and subsequent analysis of OJIP transients. Measurements were taken on 1-hour dark-adapted leaves using a Hansatech Handy PEA+ chlorophyll fluorimeter. Findings: The study's results demonstrated a significant reduction in the photochemical efficiency of Amaranthus cruentus following glyphosate treatment. The OJIP transients showed distinct alterations in the glyphosate-treated plants compared to the control group. These changes included a decrease in maximal fluorescence (FP) and a delay in the rise of the fluorescence signal, indicating impairment in the energy conversion process within the photosystem II. Glyphosate exposure also led to a substantial decrease in the maximum quantum yield efficiency of photosystem II (FV/FM) and the total performance index (PItotal), which reflects the overall photochemical efficiency of photosystem II. These reductions in photochemical efficiency were observed even at half the recommended dose of glyphosate. Theoretical Importance: The study provides valuable insights into the specific disruptions caused by glyphosate on the photochemical efficiency of Amaranthus cruentus. Data Collection and Analysis Procedures: Data collection involved non-invasive chlorophyll a fluorescence measurements using a chlorophyll fluorimeter on dark-adapted leaves. The OJIP transients were then analyzed to assess specific disruptions in key parameters of photosystem II. Statistical analysis was conducted to determine the significance of the differences observed between glyphosate-treated plants and the control group. Question Addressed: The study aimed to address the question of how glyphosate exposure affects the photochemical efficiency of Amaranthus cruentus, specifically examining disruptions in the photosynthetic electron transport chain and overall photochemical efficiency. Conclusion: The study demonstrates that glyphosate severely impairs the photochemical efficiency of Amaranthus cruentus, as indicated by the alterations in OJIP transients. Even at half the recommended dose, glyphosate caused significant reductions in photochemical efficiency. These findings highlight the detrimental effects of glyphosate on crop productivity and emphasize the need for further research to evaluate its long-term consequences and ecological implications in agriculture. The authors gratefully acknowledge the support from North-West University for making this research possible.

Keywords: glyphosate, amaranthus cruentus, ojip transient analysis, pitotal, photochemical efficiency, chlorophyll fluorescence, weeds

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Authors: Feng Wang, Vladislav Vasilyev

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Ferrocene (Fe(C5H5)2, i.e., di-cyclopentadienyle iron (FeCp2) or Fc) is a unique example of ‘wrong but seminal’ in chemistry history. It has significant applications in a number of areas such as homogeneous catalysis, polymer chemistry, molecular sensing, and nonlinear optical materials. However, the ‘molecular carousel’ has been a ‘notoriously difficult example’ and subject to long debate for its conformation and properties. Ferrocene is a dynamic molecule. As a result, understanding of the dynamical properties of ferrocene is very important to understand the conformational properties of Fc. In the present study, molecular dynamic (MD) simulations are performed. In the simulation, we use 5 geometrical parameters to define the overall conformation of Fc and all the rest is a thermal noise. The five parameters are defined as: three parameters d---the distance between two Cp planes, α and δ to define the relative positions of the Cp planes, in which α is the angle of the Cp tilt and δ the angle the two Cp plane rotation like a carousel. Two parameters to position the Fe atom between two Cps, i.e., d1 for Fe-Cp1 and d2 for Fe-Cp2 distances. Our preliminary MD simulation discovered the five parameters behave differently. Distances of Fe to the Cp planes show that they are independent, practically identical without correlation. The relative position of two Cp rings, α, indicates that the two Cp planes are most likely not in a parallel position, rather, they tilt in a small angle α≠ 0°. The mean plane dihedral angle δ ≠ 0°. Moreover, δ is neither 0° nor 36°, indicating under those conditions, Fc is neither in a perfect eclipsed structure nor a perfect staggered structure. The simulations show that when the temperature is above 80K, the conformers are virtually in free rotations, A very interesting result from the MD simulation is the five C-Fe bond distances from the same Cp ring. They are surprisingly not identical but in three groups of 2, 2 and 1. We describe the pentagon formed by five carbon atoms as ‘turtle swimming’ for the motion of the Cp rings of Fc as shown in their dynamical animation video. The Fe- C(1) and Fe-C(2) which are identical as ‘the turtle back legs’, Fe-C(3) and Fe-C(4) which are also identical as turtle front paws’, and Fe-C(5) ---’the turtle head’. Such as ‘turtle swimming’ analog may be able to explain the single substituted derivatives of Fc. Again, the mean Fe-C distance obtained from MD simulation is larger than the quantum mechanically calculated Fe-C distances for eclipsed and staggered Fc, with larger deviation with respect to the eclipsed Fc than the staggered Fc. The same trend is obtained for the five Fe-C-H angles from same Cp ring of Fc. The simulated mean IR spectrum at 7K shows split spectral peaks at approximately 470 cm-1 and 488 cm-1, in excellent agreement with quantum mechanically calculated gas phase IR spectrum for eclipsed Fc. As the temperature increases over 80K, the clearly splitting IR spectrum become a very board single peak. Preliminary MD results will be presented.

Keywords: ferrocene conformation, molecular dynamics simulation, conformer orientation, eclipsed and staggered ferrocene

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Authors: Engineer Dilnawaz Shah

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Solid Waste Management (SWM) is perhaps one of the most important elements constituting the environmental health and sanitation of the urban developing sector. The management system has several components that are integrated as well as interdependent; thus, the efficiency and effectiveness of the entire system are affected when any of its functional components fails or does not perform up to the level mark of operation. Sindh Solid Waste Management Board (SSWMB) is responsible for the management of solid waste in the entire city. There is a need to adopt the engineered approach in the redesigning of the existing system. In most towns, street sweeping operations have been mechanized and done by machinery operated by vehicles. Construction of Garbage Transfer Stations (GTS) at a number of locations within the city will cut the cost of transportation of waste to disposal sites. Material processing, recovery of recyclables, compaction, volume reduction, and increase in density will enable transportation of waste to disposal sites/landfills via long vehicles (bulk transport), minimizing transport/traffic and environmental pollution-related issues. Development of disposal sites into proper sanitary landfill sites is mandatory. The transportation mechanism is through garbage vehicles using either hauled or fixed container systems employing crew for mechanical or manual loading. The number of garbage vehicles is inadequate, and due to comparatively long haulage to disposal sites, there are certain problems of frequent vehicular maintenance and high fuel costs. Foreign investors have shown interest in enterprising improvement schemes and proposed operating a solid waste management system in Karachi. The waste to Energy option is being considered to provide a practical answer to be adopted to generate power and reduce waste load – a two-pronged solution for the increasing environmental problem. The paper presents results and analysis of a recent study into waste generation and characterization probing into waste-to-energy options for Karachi City.

Keywords: waste to energy option, integrated approach, solid waste management, physical and chemical composition of waste in Karachi

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Authors: Pongchan Na-Lampang

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The objective of this study was to compare the results of transport of slaughter pigs to slaughterhouse by 2 methods, i.e. individual confined and group confined on the truck on meat quality. The pigs were transported for 1 h on a distance of 70 km. The stocking densities were 0.35 m2/pig and 0.48 m2 for group and individual crate treatment, respectively. It was found that meat quality of pigs transported by 2 different methods as measured in terms of pH level (at 45 min and 48 hr post mortem), color (brightness, redness and yellowness) and water holding capacity was not significantly different.

Keywords: market pig, transportation, meat quality, confinement

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Authors: Uttam Kumar Ghorai, Madhupriya Samanta, Subhajit Saha, Swati Das, Nilesh Mazumder, Kalyan Kumar Chattopadhyay

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Organic semiconductors have gained potential interest in the last few decades for their significant contributions in the various fields such as solar cell, non-volatile memory devices, field effect transistors and light emitting diodes etc. The most important advantages of using organic materials are mechanically flexible, light weight and low temperature depositing techniques. Recently with the advancement of nanoscience and technology, one dimensional organic and inorganic nanostructures such as nanowires, nanorods, nanotubes have gained tremendous interests due to their very high aspect ratio and large surface area for electron transport etc. Among them, self-assembled organic nanostructures like Copper, Zinc Phthalocyanine have shown good transport property and thermal stability due to their π conjugated bonds and π-π stacking respectively. Field emission properties of inorganic and carbon based nanostructures are reported in literatures mostly. But there are few reports in case of cold cathode emission characteristics of organic semiconductor nanostructures. In this work, the authors report the field emission characteristics of chemically and physically synthesized Copper Phthalocyanine (CuPc) nanostructures such as nanowires, nanotubes and nanotips. The as prepared samples were characterized by X-Ray diffraction (XRD), Ultra Violet Visible Spectrometer (UV-Vis), Fourier Transform Infra-red Spectroscopy (FTIR), and Field Emission Scanning Electron Microscope (FESEM) and Transmission Electron Microscope (TEM). The field emission characteristics were measured in our home designed field emission set up. The registered turn-on field and local field enhancement factor are found to be less than 5 V/μm and greater than 1000 respectively. The field emission behaviour is also stable for 200 minute. The experimental results are further verified by theoretically using by a finite displacement method as implemented in ANSYS Maxwell simulation package. The obtained results strongly indicate CuPc nanostructures to be the potential candidate as an electron emitter for field emission based display device applications.

Keywords: organic semiconductor, phthalocyanine, nanowires, nanotubes, field emission

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Authors: Rudolf Hrach, Stanislav Novak, Vera Hrachova

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Composite and nanocomposite films represent the class of promising materials and are often objects of the study due to their mechanical, electrical and other properties. The most interesting ones are probably the composite metal/dielectric structures consisting of a metal component embedded in an oxide or polymer matrix. Behaviour of composite films varies with the amount of the metal component inside what is called filling factor. The structures contain individual metal particles or nanoparticles completely insulated by the dielectric matrix for small filling factors and the films have more or less dielectric properties. The conductivity of the films increases with increasing filling factor and finally a transition into metallic state occurs. The behaviour of composite films near a percolation threshold, where the change of charge transport mechanism from a thermally-activated tunnelling between individual metal objects to an ohmic conductivity is observed, is especially important. Physical properties of composite films are given not only by the concentration of metal component but also by the spatial and size distributions of metal objects which are influenced by a technology used. In our contribution, a study of composite structures with the help of methods of computational physics was performed. The study consists of two parts: -Generation of simulated composite and nanocomposite films. The techniques based on hard-sphere or soft-sphere models as well as on atomic modelling are used here. Characterizations of prepared composite structures by image analysis of their sections or projections follow then. However, the analysis of various morphological methods must be performed as the standard algorithms based on the theory of mathematical morphology lose their sensitivity when applied to composite films. -The charge transport in the composites was studied by the kinetic Monte Carlo method as there is a close connection between structural and electric properties of composite and nanocomposite films. It was found that near the percolation threshold the paths of tunnel current forms so-called fuzzy clusters. The main aim of the present study was to establish the correlation between morphological properties of composites/nanocomposites and structures of conducting paths in them in the dependence on the technology of composite films.

Keywords: composite films, computer modelling, image analysis, nanocomposite films

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Authors: Mosaad Hamouda, Kamal Khalaf, Zaker Mousa

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National projects are considered Egypt's future vision in investing its various resources and the best way to bring about a developmental renaissance that constitutes a quantum leap because of its developmental impact on the planning regions, which it achieves in attracting and localizing investments to achieve urban development, and what this has a noticeable impact on dividing those regions in order to achieve a developmental balance or at least reduce the severity of the disparities between them, by measuring the impact of these projects, which appear in the per capita share of the various developmental variables, and also analyzing global and local experiences so that a balanced division of the country’s regions can be reached, and the research finds a set of planning foundations that are compatible with the settlement of these national projects in the future.

Keywords: national projects, regional development, division of regions, development disparities

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Authors: Joshua Adan Valdez, Shawn Gallaher

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Global climate change has impacted atmospheric temperatures contributing to rising sea levels, decreasing sea ice, and increased freshening of high latitude oceans. This freshening has contributed to increased stratification inhibiting local mixing and nutrient transport, modifying regional circulations in polar oceans. In recent years, the Western Arctic has seen an increase in freshwater volume at an average rate of 397+-116km3/year across the Beaufort Gyre. The majority of the freshwater volume resides in the Beaufort Gyre surface lens driven by anticyclonic wind forcing, sea ice melt, and Arctic river runoff, and is typically defined as water fresher than 34.8. The near-isothermal nature of Arctic seawater and non-linearities in the equation of state for near-freezing waters result in a salinity-driven pycnocline as opposed to the temperature-driven density structure seen in the lower latitudes. In this study, we investigate the relationship between freshwater content and dynamic ocean topography (DOT). In situ measurements of freshwater content are useful in providing information on the freshening rate of the Beaufort Gyre; however, their collection is costly and time-consuming. Utilizing NASA’s ICESat-2’s DOT remote sensing capabilities and Air Expendable CTD (AXCTD) data from the Seasonal Ice Zone Reconnaissance Surveys (SIZRS), a linear regression model between DOT and freshwater content is determined along the 150° west meridian. Freshwater content is calculated by integrating the volume of water between the surface and a depth with a reference salinity of ~34.8. Using this model, we compare interannual variability in freshwater content within the gyre, which could provide a future predictive capability of freshwater volume changes in the Beaufort-Chukchi Sea using non-in situ methods. Successful employment of the ICESat-2’s DOT approximation of freshwater content could potentially demonstrate the value of remote sensing tools to reduce reliance on field deployment platforms to characterize physical ocean properties.

Keywords: Cryosphere, remote sensing, Arctic oceanography, climate modeling, Ekman transport

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Authors: J. J. Peña, J. Morales, J. García-Ravelo, L. Arcos-Díaz

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The Point canonical transformation method is applied for solving the Schrödinger equation with position-dependent mass. This class of problem has been solved for continuous mass distributions. In this work, a staggered mass distribution for the case of a free particle in an infinite square well potential has been proposed. The continuity conditions as well as normalization for the wave function are also considered. The proposal can be used for dealing with other kind of staggered mass distributions in the Schrödinger equation with different quantum potentials.

Keywords: free particle, point canonical transformation method, position-dependent mass, staggered mass distribution

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Authors: Yew Mun Yip, Dawei Zhang

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Proteins are the biological machinery that executes specific vital functions in every cell of the human body by folding into their 3D structures. When a protein misfolds from its native structure, the machinery will malfunction and lead to misfolding diseases. Although in vitro experiments are able to conclude that the mutations of the amino acid sequence lead to incorrectly folded protein structures, these experiments are unable to decipher the folding process. Therefore, molecular dynamic (MD) simulations are employed to simulate the folding process so that our improved understanding of the folding process will enable us to contemplate better treatments for misfolding diseases. MD simulations make use of force fields to simulate the folding process of peptides. Secondary structures are formed via the hydrogen bonds formed between the backbone atoms (C, O, N, H). It is important that the hydrogen bond energy computed during the MD simulation is accurate in order to direct the folding process to the native structure. Since the atoms involved in a hydrogen bond possess very dissimilar electronegativities, the more electronegative atom will attract greater electron density from the less electronegative atom towards itself. This is known as the polarization effect. Since the polarization effect changes the electron density of the two atoms in close proximity, the atomic charges of the two atoms should also vary based on the strength of the polarization effect. However, the fixed atomic charge scheme in force fields does not account for the polarization effect. In this study, we introduce the polarized structure-specific backbone charge (PSBC) model. The PSBC model accounts for the polarization effect in MD simulation by updating the atomic charges of the backbone hydrogen bond atoms according to equations derived between the amount of charge transferred to the atom and the length of the hydrogen bond, which are calculated from quantum-mechanical calculations. Compared to other polarizable models, the PSBC model does not require quantum-mechanical calculations of the peptide simulated at every time-step of the simulation and maintains the dynamic update of atomic charges, thereby reducing the computational cost and time while accounting for the polarization effect dynamically at the same time. The PSBC model is applied to two different β-peptides, namely the Beta3s/GS peptide, a de novo designed three-stranded β-sheet whose structure is folded in vitro and studied by NMR, and the trpzip peptides, a double-stranded β-sheet where a correlation is found between the type of amino acids that constitute the β-turn and the β-propensity.

Keywords: hydrogen bond, polarization effect, protein folding, PSBC

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Authors: Nima E. Gorji

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The performance and characteristics of a hybrid heterojunction single-walled carbon nanotube and GaAs solar cell is modelled and numerically simulated using AMPS-1D device simulation tool. The device physics and performance parameters with different junction parameters are analysed. The results suggest that the open-circuit voltage changes very slightly by changing the work function, acceptor and donor density while the other electrical parameters reach to an optimum value. Increasing the concentration of a discrete defect density in the absorber layer decreases the electrical parameters. The current-voltage characteristics, quantum efficiency, band gap and thickness variation of the photovoltaic response will be quantitatively considered.

Keywords: carbon nanotube, GaAs, hybrid solar cell, AMPS-1D modelling

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Authors: Utpal Das, Sona Das

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InAs/GaSb type-II superlattice (T2SL) Mid-wave infrared (MWIR) focal plane arrays (FPAs) have recently seen rapid development. However, in small pixel size large format FPAs, the occurrence of high mesa sidewall surface leakage current is a major constraint necessitating proper surface passivation. A simple pixel isolation technique in InAs/GaSb T2SL detector arrays without the conventional mesa etching has been proposed to isolate the pixels by forming a more resistive higher band gap material from the SL, in the inter-pixel region. Here, a single step femtosecond (fs) laser anneal of the T2SL structure of the inter-pixel T2SL regions, have been used to increase the band gap between the pixels by QW-intermixing and hence increase isolation between the pixels. The p-i-n photodiode structure used here consists of a 506nm, (10 monolayer {ML}) InAs:Si (1x10¹⁸cm⁻³)/(10ML) GaSb SL as the bottom n-contact layer grown on an n-type GaSb substrate. The undoped absorber layer consists of 1.3µm, (10ML)InAs/(10ML)GaSb SL. The top p-contact layer is a 63nm, (10ML)InAs:Be(1x10¹⁸cm⁻³)/(10ML)GaSb T2SL. In order to improve the carrier transport, a 126nm of graded doped (10ML)InAs/(10ML)GaSb SL layer was added between the absorber and each contact layers. A 775nm 150fs-laser at a fluence of ~6mJ/cm² is used to expose the array where the pixel regions are masked by a Ti(200nm)-Au(300nm) cap. Here, in the inter-pixel regions, the p+ layer have been reactive ion etched (RIE) using CH₄+H₂ chemistry and removed before fs-laser exposure. The fs-laser anneal isolation improvement in 200-400μm pixels due to spatially selective quantum well intermixing for a blue shift of ~70meV in the inter-pixel regions is confirmed by FTIR measurements. Dark currents are measured between two adjacent pixels with the Ti(200nm)-Au(300nm) caps used as contacts. The T2SL quality in the active photodiode regions masked by the Ti-Au cap is hardly affected and retains the original quality of the detector. Although, fs-laser anneal of p+ only etched p-i-n T2SL diodes show a reduction in the reverse dark current, no significant improvement in the full RIE-etched mesa structures is noticeable. Hence for a 128x128 array fabrication of 8μm square pixels and 10µm pitch, SU8 polymer isolation after RIE pixel delineation has been used. X-n+ row contacts and Y-p+ column contacts have been used to measure the optical response of the individual pixels. The photo-response of these 8μm and other 200μm pixels under a 2ns optical pulse excitation from an Optical-Parametric-Oscillator (OPO), shows a peak responsivity of ~0.03A/W and 0.2mA/W, respectively, at λ~3.7μm. Temporal response of this detector array is seen to have a fast response ~10ns followed typical slow decay with ringing, attributed to impedance mismatch of the connecting co-axial cables. In conclusion, response times of a few ns have been measured in 8µm pixels of a 128x128 array. Although fs-laser anneal has been found to be useful in increasing the inter-pixel isolation in InAs/GaSb T2SL arrays by QW inter-mixing, it has not been found to be suitable for passivation of full RIE etched mesa structures with vertical walls on InAs/GaSb T2SL.

Keywords: band-gap blue-shift, fs-laser-anneal, InAs/GaSb T2SL, Inter-pixel isolation, ns-Response, photodiode array

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Authors: Julia Baker

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Development plays a major role in stopping biodiversity loss. But the ‘silo species’ protection of legislation (where certain species are protected while many are not) means that development can be ‘legally compliant’ and result in biodiversity loss. ‘Net Gain’ (NG) policies can help overcome this by making it an absolute requirement that development causes no overall loss of biodiversity and brings a benefit. However, offsetting biodiversity losses in one location with gains elsewhere is controversial because people suspect ‘offsetting’ to be an easy way for developers to buy their way out of conservation requirements. Yet the good practice principles (GPP) of offsetting provide several advantages over existing legislation for protecting biodiversity from development. This presentation describes the learning from implementing NG approaches based on GPP. It regards major upgrades of the UK’s transport networks, which involved removing vegetation in order to construct and safely operate new infrastructure. While low-lying habitats were retained, trees and other habitats disrupting the running or safety of transport networks could not. Consequently, achieving NG within the transport corridor was not possible and offsetting was required. The first ‘lessons learnt’ were on obtaining a commitment from business leaders to go beyond legislative requirements and deliver NG, and on the institutional change necessary to embed GPP within daily operations. These issues can only be addressed when the challenges that biodiversity poses for business are overcome. These challenges included: biodiversity cannot be measured easily unlike other sustainability factors like carbon and water that have metrics for target-setting and measuring progress; and, the mindset that biodiversity costs money and does not generate cash in return, which is the opposite of carbon or waste for example, where people can see how ‘sustainability’ actions save money. The challenges were overcome by presenting the GPP of NG as a cost-efficient solution to specific, critical risks facing the business that also boost industry recognition, and by using government-issued NG metrics to develop business-specific toolkits charting their NG progress whilst ensuring that NG decision-making was based on rich ecological data. An institutional change was best achieved by supporting, mentoring and training sustainability/environmental managers for these ‘frontline’ staff to embed GPP within the business. The second learning was from implementing the GPP where business partnered with local governments, wildlife groups and land owners to support their priorities for nature conservation, and where these partners had a say in decisions about where and how best to achieve NG. From this inclusive approach, offsetting contributed towards conservation priorities when all collaborated to manage trade-offs between: -Delivering ecologically equivalent offsets or compensating for losses of one type of biodiversity by providing another. -Achieving NG locally to the development whilst contributing towards national conservation priorities through landscape-level planning. -Not just protecting the extent and condition of existing biodiversity but ‘doing more’. -The multi-sector collaborations identified practical, workable solutions to ‘in perpetuity’. But key was strengthening linkages between biodiversity measures implemented for development and conservation work undertaken by local organizations so that developers support NG initiatives that really count.

Keywords: biodiversity offsetting, development, nature conservation planning, net gain

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Authors: Zaki Abiza, Miguel Chavez, David M. Holman, Ruddy Brionnaud

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In this paper, the prediction of the aerodynamic behavior of the flow around a Finned Projectile will be validated using a Computational Fluid Dynamics (CFD) solution, XFlow, based on the Lattice-Boltzmann Method (LBM). XFlow is an innovative CFD software developed by Next Limit Dynamics. It is based on a state-of-the-art Lattice-Boltzmann Method which uses a proprietary particle-based kinetic solver and a LES turbulent model coupled with the generalized law of the wall (WMLES). The Lattice-Boltzmann method discretizes the continuous Boltzmann equation, a transport equation for the particle probability distribution function. From the Boltzmann transport equation, and by means of the Chapman-Enskog expansion, the compressible Navier-Stokes equations can be recovered. However to simulate compressible flows, this method has a Mach number limitation because of the lattice discretization. Thanks to this flexible particle-based approach the traditional meshing process is avoided, the discretization stage is strongly accelerated reducing engineering costs, and computations on complex geometries are affordable in a straightforward way. The projectile that will be used in this work is the Army-Navy Basic Finned Missile (ANF) with a caliber of 0.03 m. The analysis will consist in varying the Mach number from M=0.5 comparing the axial force coefficient, normal force slope coefficient and the pitch moment slope coefficient of the Finned Projectile obtained by XFlow with the experimental data. The slope coefficients will be obtained using finite difference techniques in the linear range of the polar curve. The aim of such an analysis is to find out the limiting Mach number value starting from which the effects of high fluid compressibility (related to transonic flow regime) lead the XFlow simulations to differ from the experimental results. This will allow identifying the critical Mach number which limits the validity of the isothermal formulation of XFlow and beyond which a fully compressible solver implementing a coupled momentum-energy equations would be required.

Keywords: CFD, computational fluid dynamics, drag, finned projectile, lattice-boltzmann method, LBM, lift, mach, pitch

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Authors: Baptiste Vallet-Simond, Léopold V. B. Diop, Olivier Isnard

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The antiferromagnetic itinerant-electron compound LaFe₁₂B₆ occupies a special place among rare-earth iron-rich intermetallic; it presents exotic magnetic and physical properties. The unusual amplitude-modulated spin configuration defined by a propagation vector k = (¼, ¼, ¼), remarkably weak Fe magnetic moment (0.43 μB) in the antiferromagnetic ground state, especially low magnetic ordering temperature TN = 36 K for an Fe-rich phase, a multicritical point in the complex magnetic phase diagram, both normal and inverse magnetocaloric effects, and huge hydrostatic pressure effects can be highlighted as the most relevant. Both antiferromagnetic (AFM) and paramagnetic (PM) states can be transformed into the ferromagnetic (FM) state via a field-induced first-order metamagnetic transition. Of particular interest is the low-temperature magnetization process. This process is discontinuous and evolves unexpected huge metamagnetic transitions consisting of a succession of steep magnetization jumps separated by plateaus, giving rise to an unusual avalanche-like behavior. The metamagnetic transition is accompanied by giant magnetoresistance and large magnetostriction. In the present work, we report on the intrinsic magnetic properties of the La₁₋ₓPrₓFe₁₂B₆ series of compounds exhibiting sharp metamagnetic transitions. The study of the structural, magnetic, magneto-transport, and magnetostrictive properties of the La₁₋ₓPrₓFe₁₂B₆ system was performed by combining a wide variety of measurement techniques. Magnetic measurements were performed up to µ0H = 10 T. It was found that the proportion of Pr had a strong influence on the magnetic properties of this series of compounds. At x=0.05, the ground state at 2K is that of an antiferromagnet, but the critical transition field Hc has been lowered from Hc = 6T at x = 0 to Hc = 2.5 Tat x=0.05. And starting from x=0.10, the ground state of this series of compounds is a coexistence of AFM and FM parts. At x=0.30, the AFM order has completely vanished, and only the FM part is left. However, we still observe meta-magnetic transitions at higher temperatures (above 100 K for x=0.30) from the paramagnetic (P) state to a forced FM state. And, of course, such transitions are accompanied by strong magneto-caloric, magnetostrictive, and magnetoresistance effects. The Curie temperatures for the probed compositions going from x=0.05 to x=0.30 were spread over the temperature range of 40 K up to 100 K.

Keywords: metamagnetism, RMB intermetallic, magneto-transport effect, metamagnetic transitions

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Authors: Chayma Bahar, Chokri Baccouch, Hedi Sakli, Nizar Sakli

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Harvesting and transport of optical and radiofrequency signals are a topical subject with multiple challenges. In this paper, we present a Optical RECTENNA system. We propose here a hybrid system solar cell antenna for 5G mobile communications networks. Thus, we propose rectifying circuit. A parametric study is done to follow the influence of load resistance and input power on Optical RECTENNA system performance. Thus, we propose a solar cell antenna structure in the frequency band of future 5G standard in 2.45 GHz bands.

Keywords: antenna, IoT, optical rectenna, solar cell

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