Search results for: quantum programming

Authors: Md. Shah Alam

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Mushfiq Ahmad has defined a Mixed Number, which is the sum of a scalar and a Cartesian vector. He has also defined the elementary group operations of Mixed numbers i.e. the norm of Mixed numbers, the product of two Mixed numbers, the identity element and the inverse. It has been observed that Mixed Number is consistent with Pauli matrix algebra and a handy tool to work with Dirac electron theory. Its use as a mathematical method in Physics has been studied. (1) We have applied Mixed number in Quantum Mechanics: Mixed Number version of Displacement operator, Vector differential operator, and Angular momentum operator has been developed. Mixed Number method has also been applied to Klein-Gordon equation. (2) We have applied Mixed number in Electrodynamics: Mixed Number version of Maxwell’s equation, the Electric and Magnetic field quantities and Lorentz Force has been found. (3) An associative transformation of Mixed Number numbers fulfilling Lorentz invariance requirement is developed. (4) We have applied Mixed number algebra as an extension of Complex number. Mixed numbers and the Quaternions have isomorphic correspondence, but they are different in algebraic details. The multiplication of unit Mixed number and the multiplication of unit Quaternions are different. Since Mixed Number has properties similar to those of Pauli matrix algebra, Mixed Number algebra is a more convenient tool to deal with Dirac equation.

Keywords: mixed number, special relativity, quantum mechanics, electrodynamics, pauli matrix

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Authors: Elias Akoury

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Nuclear Magnetic Resonance (NMR) spectroscopy is an indispensable technique used in structure determination of small and macromolecules to study their physical properties, elucidation of characteristic interactions, dynamics and thermodynamic processes. Quantum mechanics defines the theoretical description of NMR spectroscopy and treatment of the dynamics of nuclear spin systems. The phenomenon of residual dipolar coupling (RDCs) has become a routine tool for accurate structure determination by providing global orientation information of magnetic dipole-dipole interaction vectors within a common reference frame. This offers accessibility of distance-independent angular information and insights to local relaxation. The measurement of RDCs requires an anisotropic orientation medium for the molecules to partially align along the magnetic field. This can be achieved by introduction of liquid crystals or attaching a paramagnetic center. Although anisotropic paramagnetic tags continue to mark achievements in the biomolecular NMR of large proteins, its application in small organic molecules remains unspread. Here, we propose a strategy for the synthesis of a lanthanide tag and the measurement of RDCs in organic molecules using paramagnetic lanthanide complexes.

Keywords: lanthanide tags, NMR spectroscopy, residual dipolar coupling, quantum mechanics of spin dynamics

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Authors: Wlodzimierz Ogryczak, Michal Przyluski, Tomasz Sliwinski

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In problems of portfolio selection, the reward-risk ratio criterion is optimized to search for a risky portfolio with the maximum increase of the mean return in proportion to the risk measure increase when compared to the risk-free investments. In the classical model, following Markowitz, the risk is measured by the variance thus representing the Sharpe ratio optimization and leading to the quadratic optimization problems. Several Linear Programming (LP) computable risk measures have been introduced and applied in portfolio optimization. In particular, the Mean Absolute Deviation (MAD) measure has been widely recognized. The reward-risk ratio optimization with the MAD measure can be transformed into the LP formulation with the number of constraints proportional to the number of scenarios and the number of variables proportional to the total of the number of scenarios and the number of instruments. This may lead to the LP models with huge number of variables and constraints in the case of real-life financial decisions based on several thousands scenarios, thus decreasing their computational efficiency and making them hardly solvable by general LP tools. We show that the computational efficiency can be then dramatically improved by an alternative model based on the inverse risk-reward ratio minimization and by taking advantages of the LP duality. In the introduced LP model the number of structural constraints is proportional to the number of instruments thus not affecting seriously the simplex method efficiency by the number of scenarios and therefore guaranteeing easy solvability. Moreover, we show that under natural restriction on the target value the MAD risk-reward ratio optimization is consistent with the second order stochastic dominance rules.

Keywords: portfolio optimization, reward-risk ratio, mean absolute deviation, linear programming

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Authors: Tom Nakotte, Hongmei Luo

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Lead chalcogenide-based (PbS, PbSe, and PbTe) quantum dots (QDs) were synthesized for the purpose of implementing them in radiation detectors. Pb based materials have long been of interest for gamma and x-ray detection due to its high absorption cross section and Z number. The emphasis of the studies was on exploring how to control charge carrier transport within thin films containing the QDs. The properties of QDs itself can be altered by changing the size, shape, composition, and surface chemistry of the dots, while the properties of carrier transport within QD films are affected by post-deposition treatment of the films. The QDs were synthesized using colloidal synthesis methods and films were grown using multiple film coating techniques, such as spin coating and doctor blading. Current QD radiation detectors are based on the QD acting as fluorophores in a scintillation detector. Here the viability of using QDs in solid-state radiation detectors, for which the incident detectable radiation causes a direct electronic response within the QD film is explored. Achieving high sensitivity and accurate energy quantification in QD radiation detectors requires a large carrier mobility and diffusion lengths in the QD films. Pb chalcogenides-based QDs were synthesized with both traditional oleic acid ligands as well as more weakly binding oleylamine ligands, allowing for in-solution ligand exchange making the deposition of thick films in a single step possible. The PbS and PbSe QDs showed better air stability than PbTe. After precipitation the QDs passivated with the shorter ligand are dispersed in 2,6-difloupyridine resulting in colloidal solutions with concentrations anywhere from 10-100 mg/mL for film processing applications, More concentrated colloidal solutions produce thicker films during spin-coating, while an extremely concentrated solution (100 mg/mL) can be used to produce several micrometer thick films using doctor blading. Film thicknesses of micrometer or even millimeters are needed for radiation detector for high-energy gamma rays, which are of interest for astrophysics or nuclear security, in order to provide sufficient stopping power.

Keywords: colloidal synthesis, lead chalcogenide, radiation detectors, quantum dots

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Authors: Lian Yang

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Object-oriented programming (OOP) is the dominant programming paradigm in today’s software industry and it has literally enabled average software developers to develop millions of commercial strength software applications in the era of INTERNET revolution over the past three decades. On the other hand, the lack of strict mathematical model and domain constraint features at the language level has long perplexed the computer science academia and OOP engineering community. This situation resulted in inconsistent system qualities and hard-to-understand designs in some OOP projects. The difficulties with regards to fix the current situation are also well known. Although the power of OOP lies in its unbridled flexibility and enormously rich data modeling capability, we argue that the ambiguity and the implicit facade surrounding the conceptual model of a class and an object should be eliminated as much as possible. We listed the five major usage of class and propose to separate them by proposing new language constructs. By using well-established theories of set and FSM, we propose to apply certain simple, generic, and yet effective constraints at OOP language level in an attempt to find a possible solution to the above-mentioned issues regarding OOP. The goal is to make OOP more theoretically sound as well as to aid programmers uncover warning signs of irregularities and domain-specific issues in applications early on the development stage and catch semantic mistakes at runtime, improving correctness verifiability of software programs. On the other hand, the aim of this paper is more practical than theoretical.

Keywords: new language constructs, set theory, FSM theory, user defined value type, function groups, membership qualification attribute (MQA), check-constraint (CC)

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Authors: Silvia Arrate, Waldo Salud, Eloy París

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The wear of cutting tools is one of the most decisive elements when planning tunneling works, programming the maintenance stops and saving the optimum stock of spare parts during the evolution of the excavation. Being able to predict the behavior of cutting tools can give a very competitive advantage in terms of costs and excavation performance, optimized to the needs of the TBM itself. The incredible evolution of data science in recent years gives the option to implement it at the time of analyzing the key and most critical parameters related to machinery with the purpose of knowing how the cutting head is performing in front of the excavated ground. Taking this as a case study, Metro Line 3 of Guadalajara in Mexico will develop the feasibility of using Specific Energy versus data science applied over parameters of Torque, Penetration, and Contact Force, among others, to predict the behavior and status of cutting tools. The results obtained through both techniques are analyzed and verified in the function of the wear and the field situations observed in the excavation in order to determine its effectiveness regarding its predictive capacity. In conclusion, the possibilities and improvements offered by the application of digital tools and the programming of calculation algorithms for the analysis of wear of cutting head elements compared to purely empirical methods allow early detection of possible damage to cutting tools, which is reflected in optimization of excavation performance and a significant improvement in costs and deadlines.

Keywords: cutting tools, data science, prediction, TBM, wear

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Authors: Jean Berger, Nassirou Lo, Martin Noel

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Perfectly suited for natural or man-made emergency and disaster management situations such as flood, earthquakes, tornadoes, or tsunami, multi-target search path planning for a team of rescue agents is known to be computationally hard, and most techniques developed so far come short to successfully estimate optimality gap. A novel mixed-integer linear programming (MIP) formulation is proposed to optimally solve the multi-target multi-agent discrete search and rescue (SAR) path planning problem. Aimed at maximizing cumulative probability of successful target detection, it captures anticipated feedback information associated with possible observation outcomes resulting from projected path execution, while modeling agent discrete actions over all possible moving directions. Problem modeling further takes advantage of network representation to encompass decision variables, expedite compact constraint specification, and lead to substantial problem-solving speed-up. The proposed MIP approach uses CPLEX optimization machinery, efficiently computing near-optimal solutions for practical size problems, while giving a robust upper bound obtained from Lagrangean integrality constraint relaxation. Should eventually a target be positively detected during plan execution, a new problem instance would simply be reformulated from the current state, and then solved over the next decision cycle. A computational experiment shows the feasibility and the value of the proposed approach.

Keywords: search path planning, search and rescue, multi-agent, mixed-integer linear programming, optimization

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Authors: Tahsin Shameem, Chowdhury Sadman Jahan, Mohammad Alam

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Interest about Net Zero Energy Buildings have gained traction in recent years following the need to sustain energy consumption with generations on site and to reduce dependence on grid supplied energy from large plants using fossil fuel. With this end in view, building integrated photovoltaics are being studied attempting to utilize all exterior facades of a building to generate power. In this paper, we have looked at the physical parameters defining a dye sensitized solar cell (DSSC) and discussed their impact on energy harvest. Following our discussion and experimental data obtained from literature, we have attempted to optimize these physical parameters accordingly so as to allow maximum light absorption for a given active layer thickness. We then modified a planer DSSC design with our optimized properties to allow adequate light transmission which demonstrated a high fill factor and an External Quantum Efficiency (EQE) of greater than 9% by computer aided design and simulation. In conclusion, a DSSC based solar window with such high output values even after such high light transmission through it definitely flags a promising future for this technology and our work elicits the need for further study and practical experimentation.

Keywords: net zero energy building, integrated photovoltaics, dye sensitized solar cell, fill factor, External Quantum Efficiency

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Authors: Berker Bayazit, Gulgun Kayakutlu

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The World Energy Outlook shows that energy markets will substantially change within a few forthcoming decades. First, determined action plans according to COP21 and aim of CO₂ emission reduction have already impact on policies of countries. Secondly, swiftly changed technological developments in the field of renewable energy will be influential upon medium and long-term energy generation and consumption behaviors of countries. Furthermore, share of electricity on global energy consumption is to be expected as high as 40 percent in 2040. Electrical vehicles, heat pumps, new electronical devices and digital improvements will be outstanding technologies and innovations will be the testimony of the market modifications. In order to meet highly increasing electricity demand caused by technologies, countries have to make new investments in the field of electricity production, transmission and distribution. Specifically, electricity generation mix becomes vital for both prevention of CO₂ emission and reduction of power prices. Majority of the research and development investments are made in the field of electricity generation. Hence, the prime source diversity and source planning of electricity generation are crucial for improving the wealth of citizen life. Approaches considering the CO₂ emission and total cost of generation, are necessary but not sufficient to evaluate and construct the product mix. On the other hand, employment and positive contribution to macroeconomic values are important factors that have to be taken into consideration. This study aims to constitute new investments in renewable energies (solar, wind, geothermal, biogas and hydropower) between 2018-2023 under 4 different goals. Therefore, a multi-objective programming model is proposed to optimize the goals of minimizing the CO₂ emission, investment amount and electricity sales price while maximizing the total employment and positive contribution to current deficit. In order to avoid the user preference among the goals, Dinkelbach’s algorithm and Guzel’s approach have been combined. The achievements are discussed with comparison to the current policies. Our study shows that new policies like huge capacity allotment might be discussible although obligation for local production is positive. The improvements in grid infrastructure and re-design support for the biogas and geothermal can be recommended.

Keywords: energy generation policies, multi-objective linear programming, portfolio planning, renewable energy

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Authors: Min Han, Di Wu, Lin Yuan, Fei Liu

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Mechanical sensors have undergone a continuous evolution and have become an important part of many industries, ranging from manufacturing to process, chemicals, machinery, health-care, environmental monitoring, automotive, avionics, and household appliances. Concurrently, the microelectronics and microfabrication technology have provided us with the means of producing mechanical microsensors characterized by high sensitivity, small size, integrated electronics, on board calibration, and low cost. Here we report a new kind of mechanical sensors based on the quantum transport process of electrons in the closely spaced nanoparticle films covering a flexible polymer sheet. The nanoparticle films were fabricated by gas phase depositing of preformed metal nanoparticles with a controlled coverage on the electrodes. To amplify the conductance of the nanoparticle array, we fabricated silver interdigital electrodes on polyethylene terephthalate(PET) by mask evaporation deposition. The gaps of the electrodes ranged from 3 to 30μm. Metal nanoparticles were generated from a magnetron plasma gas aggregation cluster source and deposited on the interdigital electrodes. Closely spaced nanoparticle arrays with different coverage could be gained through real-time monitoring the conductance. In the film coulomb blockade and quantum, tunneling/hopping dominate the electronic conduction mechanism. The basic principle of the mechanical sensors relies on the mechanical deformation of the fabricated devices which are translated into electrical signals. Several kinds of sensing devices have been explored. As a strain sensor, the device showed a high sensitivity as well as a very wide dynamic range. A gauge factor as large as 100 or more was demonstrated, which can be at least one order of magnitude higher than that of the conventional metal foil gauges or even better than that of the semiconductor-based gauges with a workable maximum applied strain beyond 3%. And the strain sensors have a workable maximum applied strain larger than 3%. They provide the potential to be a new generation of strain sensors with performance superior to that of the currently existing strain sensors including metallic strain gauges and semiconductor strain gauges. When integrated into a pressure gauge, the devices demonstrated the ability to measure tiny pressure change as small as 20Pa near the atmospheric pressure. Quantitative vibration measurements were realized on a free-standing cantilever structure fabricated with closely-spaced nanoparticle array sensing element. What is more, the mechanical sensor elements can be easily scaled down, which is feasible for MEMS and NEMS applications.

Keywords: gas phase deposition, mechanical sensors, metallic nanoparticle arrays, quantum conductance

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Authors: Fei Ye, Åsa Barrefelt, Manuchehr Abedi-Valugerdi, Khalid M. Abu-Salah, Salman A. Alrokayan, Mamoun Muhammed, Moustapha Hassan

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With appropriate encapsulation in functional nanoparticles drugs are more stable in physiological environment and the kinetics of the drug can be more carefully controlled and monitored. Furthermore, targeted drug delivery can be developed to improve chemotherapy in cancer treatment, not only by enhancing intracellular uptake by target cells but also by reducing the adverse effects in non-target organs. Inorganic imaging agents, delivered together with anti-cancer drugs, enhance the local imaging contrast and provide precise diagnosis as well as evaluation of therapy efficacy. We have developed biodegradable polymeric vesicles as a nanocarrier system for multimodal bio-imaging and anticancer drug delivery. The poly (lactic-co-glycolic acid) PLGA) vesicles were fabricated by encapsulating inorganic imaging agents of superparamagnetic iron oxide nanoparticles (SPION), manganese-doped zinc sulfide (MN:ZnS) quantum dots (QDs) and the anticancer drug busulfan into PLGA nanoparticles via an emulsion-evaporation method. T2-weighted magnetic resonance imaging (MRI) of PLGA-SPION-Mn:ZnS phantoms exhibited enhanced negative contrast with r2 relaxivity of approximately 523 s-1 mM-1 Fe. Murine macrophage (J774A) cellular uptake of PLGA vesicles started fluorescence imaging at 2 h and reached maximum intensity at 24 h incubation. The drug delivery ability PLGA vesicles was demonstrated in vitro by release of busulfan. PLGA vesicles degradation was studied in vitro, showing that approximately 32% was degraded into lactic and glycolic acid over a period of 5 weeks. The biodistribution of PLGA vesicles was investigated in vivo by MRI in a rat model. Change of contrast in the liver could be visualized by MRI after 7 min and maximal signal loss detected after 4 h post-injection of PLGA vesicles. Histological studies showed that the presence of PLGA vesicles in organs was shifted from the lungs to the liver and spleen over time.

Keywords: biodegradable polymers, multifunctional nanoparticles, quantum dots, anticancer drugs

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Authors: Archana Gupta, Rajesh Kumar

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The chemistry of chalcones has generated intensive scientific studies throughout the world. Especially, interest has been focused on the synthesis and biodynamic activities of chalcones. The blue light transmittance, excellent crystallizability and the two planar rings connected through a conjugated double bond show that chalcone derivatives are superior nonlinear organic compounds. 3-(2-Chloro-6-fluoro¬phen¬yl)-1-(2-thien¬yl) prop-2-en-1-one, 3-(2, 4- Dichlorophenyl) – 1 - (4-methylphenyl) – prop -2-en-1-one, (2E)-3-[4-(methylsulfanyl) phenyl]-1-(4-nitrophenyl) prop-2-en-1-one are some chalcone derivatives exhibiting non linear optical (NLO) properties. NLO materials have been extensively investigated in recent years as they are the key elements for photonic technologies of optical communication, optical interconnect oscillator, amplifier, frequency converter etc. Due to their high molecular hyperpolarizabilities, organic materials display a number of significant NLO properties. Experimental measurements and theoretical calculations on molecular hyperpolarizability β have become one of the key factors in the design of second order NLO materials. Theoretical determination of hyperpolarizability is quite useful both in understanding the relationship between the molecular structure and NLO properties. It also provides a guideline to experimentalists for the design and synthesis of organic NLO materials. Quantum-chemical calculations have made an important contribution to the understanding of the electronic polarization underlying the molecular NLO processes and the establishment of structure–property relationships. In the present investigation, the detailed vibrational analysis of some chalcone derivatives is taken up to understand the correlation of the charge transfer interaction and the NLO activity of the molecules based on density functional theory calculations. The vibrational modes contributing toward the NLO activity have been identified and analyzed. Rather large hyperpolarizability derived by theoretical calculations suggests the possible future use of these compounds for non-linear optical applications. The study suggests the importance of π - conjugated systems for non-linear optical properties and the possibility of charge transfer interactions. We hope that the results of the present study of chalcone derivatives are of assistance in development of new efficient materials for technological applications.

Keywords: hyperpolarizability, molecular structure, NLO material, quantum chemical calculations

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Authors: Hao-Wei Fu, Chung-Feng Kao

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In the era of rapid technological advancement, information technology (IT) has become integral to modern life, exerting significant influence across diverse sectors and serving as a catalyst for development in various industries. Within agriculture, the integration of IT offers substantial benefits, notably enhancing operational efficiency. Real-time monitoring systems, for instance, have been widely embraced in agriculture, effectively improving crop management practices. This study specifically addresses the management of rice panicle fertilizer, presenting the development of a web application tailored to handle data associated with rice panicle fertilizer management. Leveraging the normalized difference red edge index, this application optimizes the quantity of rice panicle fertilizer used, providing recommendations to agricultural stakeholders and service providers in the agricultural information sector. The overarching objective is to minimize costs while maximizing yields. Furthermore, a robust database system has been established to store and manage relevant data for future reference in rice cultivation management. Additionally, the study utilizes the Representational State Transfer software architectural style to construct an application programming interface (API), facilitating data creation, retrieval, updating, and deletion for users via the HyperText Transfer Protocol methods. Future plans involve integrating this API with third-party services to incorporate it into larger frameworks, thus catering to the diverse requirements of various third-party services.

Keywords: application programming interface, HyperText Transfer Protocol, nitrogen fertilizer intelligent management, web-based application

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Authors: Onur Kaya, Halit Bayer

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Global grocery and supermarket sales are among the largest markets in the world and perishable products such as fresh produce, dairy and meat constitute the biggest section of these markets. Due to their deterioration over time, the demand for these products depends highly on their freshness. They become totally obsolete after a certain amount of time causing a high amount of wastage and decreases in grocery profits. In addition, customers are asking for higher product variety in perishable product categories, leading to less predictable demand per product and to more out-dating. Effective management of these perishable products is an important issue since it is observed that billions of dollars’ worth of food is expired and wasted every month. We consider coordinated inventory and pricing decisions for perishable products with a time and price dependent random demand function. We use stochastic dynamic programming to model this system for both periodically-reviewed and continuously-reviewed inventory systems and prove certain structural characteristics of the optimal solution. We prove that the optimal ordering decision scenario has a monotone structure and the optimal price value decreases by time. However, the optimal price changes in a non-monotonic structure with respect to inventory size. We also analyze the effect of 1 different parameters on the optimal solution through numerical experiments. In addition, we analyze simple-to-implement heuristics, investigate their effectiveness and extract managerial insights. This study gives valuable insights about the management of perishable products in order to decrease wastage and increase profits.

Keywords: age-dependent demand, dynamic programming, perishable inventory, pricing

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Authors: Mohamad Saab, Florent Real, Francois Virot, Laurent Cantrel, Valerie Vallet

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All spent nuclear fuel reprocessing plants use the PUREX process (Plutonium Uranium Refining by Extraction), which is a liquid-liquid extraction method. The organic extracting solvent is a mixture of tri-n-butyl phosphate (TBP) and hydrocarbon solvent such as hydrogenated tetra-propylene (TPH). By chemical complexation, uranium and plutonium (from spent fuel dissolved in nitric acid solution), are separated from fission products and minor actinides. During a normal extraction operation, uranium is extracted in the organic phase as the UO₂(NO₃)₂(TBP)₂ complex. The TBP solvent can form an explosive mixture called red oil when it comes in contact with nitric acid. The formation of this unstable organic phase originates from the reaction between TBP and its degradation products on the one hand, and nitric acid, its derivatives and heavy metal nitrate complexes on the other hand. The decomposition of the red oil can lead to violent explosive thermal runaway. These hazards are at the origin of several accidents such as the two in the United States in 1953 and 1975 (Savannah River) and, more recently, the one in Russia in 1993 (Tomsk). This raises the question of the exothermicity of reactions that involve TBP and all other degradation products, and calls for a better knowledge of the underlying chemical phenomena. A simulation tool (Alambic) is currently being developed at IRSN that integrates thermal and kinetic functions related to the deterioration of uranyl nitrates in organic and aqueous phases, but not of the n-butyl phosphate. To include them in the modeling scheme, there is an urgent need to obtain the thermodynamic and kinetic functions governing the deterioration processes in liquid phase. However, little is known about the thermodynamic properties, like standard enthalpies of formation, of the n-butyl phosphate molecules and of the UO₂(NO₃)₂(TBP)₂ UO₂(NO₃)₂(HDBP)(TBP) and UO₂(NO₃)₂(HDBP)₂ complexes. In this work, we propose to estimate the thermodynamic properties with Quantum Methods (QM). Thus, in the first part of our project, we focused on the mono, di, and tri-butyl complexes. Quantum chemical calculations have been performed to study several reactions leading to the formation of mono-(H₂MBP), di-(HDBP), and TBP in gas and liquid phases. In the gas phase, the optimal structures of all species were optimized using the B3LYP density functional. Triple-ζ def2-TZVP basis sets were used for all atoms. All geometries were optimized in the gas-phase, and the corresponding harmonic frequencies were used without scaling to compute the vibrational partition functions at 298.15 K and 0.1 Mpa. Accurate single point energies were calculated using the efficient localized LCCSD(T) method to the complete basis set limit. Whenever species in the liquid phase are considered, solvent effects are included with the COSMO-RS continuum model. The standard enthalpies of formation of TBP, HDBP, and H2MBP are finally predicted with an uncertainty of about 15 kJ mol⁻¹. In the second part of this project, we have investigated the fundamental properties of three organic species that mostly contribute to the thermal runaway: UO₂(NO₃)₂(TBP)₂, UO₂(NO₃)₂(HDBP)(TBP), and UO₂(NO₃)₂(HDBP)₂ using the same quantum chemical methods that were used for TBP and its derivatives in both the gas and the liquid phase. We will discuss the structures and thermodynamic properties of all these species.

Keywords: PUREX process, red oils, quantum chemical methods, hydrolysis

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Authors: Jiyaul Haque, Vandana Srivastava, M. A. Quraishi

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The amino acids based corrosion inhibitors 2-(3-(carboxymethyl)-1H-imidazol-3-ium-1-yl) acetate (Z-1),2-(3-(1-carboxyethyl)-1H-imidazol-3-ium-1-yl) propanoate (Z-2) and 2-(3-(1-carboxy-2-phenylethyl)-1H-imidazol-3-ium-1-yl)-3- phenylpropanoate (Z-3) were synthesized by the reaction of amino acids, glyoxal and formaldehyde, and characterized by the FTIR and NMR spectroscopy. The corrosion inhibition performance of synthesized inhibitors was studied by electrochemical (EIS and PDP), surface and DFT methods. The results show, the studied Z-1, Z-2 and Z-3 are effective inhibitors, showed the maximum inhibition efficiency of 88.52 %, 89.48 and 96.08% at concentration 200ppm, respectively. The results of potentiodynamic polarization (PDP) study showed that Z-1 act as a cathodic inhibitor, while Z-2 and Z-3 act as mixed type inhibitors. The results of electrochemical impedance spectroscopy (EIS) studies showed that zwitterions inhibit the corrosion through adsorption mechanism. The adsorption of synthesized zwitterions on the mild steel surface was followed the Langmuir adsorption isotherm. The formation of zwitterions film on mild steel surface was confirmed by the scanning electron microscope (SEM) and energy-dispersive X-ray spectroscopy (EDX). The quantum chemical parameters were used to study the reactivity of inhibitors and supported the experimental results. An inhibitor adsorption model is proposed.

Keywords: electrochemical impedance spectroscopy, green corrosion inhibitors, mild steel, SEM, quantum chemical calculation, zwitterions

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Authors: Rajesh Kumar Ulaganathan, Yi-Ying Lu, Chia-Jung Kuo, Srinivasa Reddy Tamalampudi, Raman Sankar, Fang Cheng Chou, Yit-Tsong Chen

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In this paper, we report the optoelectronic properties of multi-layered GeS nanosheets (~28 nm thick)-based field-effect transistors (called GeS-FETs). The multi-layered GeS-FETs exhibit remarkably high photoresponsivity of Rλ ~ 206 AW-1 under illumination of 1.5 µW/cm2 at  = 633 nm, Vg = 0 V, and Vds = 10 V. The obtained Rλ ~ 206 AW-1 is excellent as compared with a GeS nanoribbon-based and the other family members of group IV-VI-based photodetectors in the two-dimensional (2D) realm, such as GeSe and SnS2. The gate-dependent photoresponsivity of GeS-FETs was further measured to be able to reach Rλ ~ 655 AW-1 operated at Vg = -80 V. Moreover, the multi-layered GeS photodetector holds high external quantum efficiency (EQE ~ 4.0 × 104 %) and specific detectivity (D* ~ 2.35 × 1013 Jones). The measured D* is comparable to those of the advanced commercial Si- and InGaAs-based photodiodes. The GeS photodetector also shows an excellent long-term photoswitching stability with a response time of ~7 ms over a long period of operation (>1 h). These extraordinary properties of high photocurrent generation, broad spectral range, fast response, and long-term stability make the GeS-FET photodetector a highly qualified candidate for future optoelectronic applications.

Keywords: germanium sulfide, photodetector, photoresponsivity, external quantum efficiency, specific detectivity

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Authors: Masoud Safdari, Jacob Fish

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Despite vast amount of existing theoretical knowledge, the implementation of a universal multiscale modeling, analysis, and simulation software framework remains challenging. Existing multiscale software and solutions are often domain-specific, closed-source and mandate a high-level of experience and skills in both multiscale analysis and programming. Furthermore, tools currently existing for Atomistic-to-Continuum (AtC) multiscaling are developed with the assumptions such as accessibility of high-performance computing facilities to the users. These issues mentioned plus many other challenges have reduced the adoption of multiscale in academia and especially industry. In the current work, we introduce Multiscale Hub (MsHub), an effort towards making AtC more accessible through cloud services. As a joint effort between academia and industry, MsHub provides a universal web-enabled framework for practical multiscaling. Developed on top of universally acclaimed scientific programming language Python, the package currently provides an open-source, comprehensive, easy-to-use framework for AtC coupling. MsHub offers an easy to use interface to prominent molecular dynamics and multiphysics continuum mechanics packages such as LAMMPS and MFEM (a free, lightweight, scalable C++ library for finite element methods). In this work, we first report on the design philosophy of MsHub, challenges identified and issues faced regarding its implementation. MsHub takes the advantage of a comprehensive set of tools and algorithms developed for AtC that can be used for a variety of governing physics. We then briefly report key AtC algorithms implemented in MsHub. Finally, we conclude with a few examples illustrating the capabilities of the package and its future directions.

Keywords: atomistic, continuum, coupling, multiscale

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Authors: P. Hooshangitabrizi, I. Contreras, N. Bhuiyan

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This work presents an online scheduling problem which accommodates multiple requests of patients for chemotherapy treatments in a cancer center of a major metropolitan hospital in Canada. To solve the problem, an adaptive flexible approach is proposed which systematically combines two optimization models. The first model is intended to dynamically schedule arriving requests in the form of waiting lists whereas the second model is used to reschedule the already booked patients with the goal of finding better resource allocations when new information becomes available. Both models are created as mixed integer programming formulations. Various controllable and flexible parameters such as deviating the prescribed target dates by a pre-determined threshold, changing the start time of already booked appointments and the maximum number of appointments to move in the schedule are included in the proposed approach to have sufficient degrees of flexibility in handling arrival requests and unexpected changes. Several computational experiments are conducted to evaluate the performance of the proposed approach using historical data provided by the oncology clinic. Our approach achieves outstandingly better results as compared to those of the scheduling system being used in practice. Moreover, several analyses are conducted to evaluate the effect of considering different levels of flexibility on the obtained results and to assess the performance of the proposed approach in dealing with last-minute changes. We strongly believe that the proposed flexible adaptive approach is very well-suited for implementation at the clinic to provide better patient-care services and to utilize available resource more efficiently.

Keywords: chemotherapy scheduling, multi-appointment modeling, optimization of resources, satisfaction of patients, mixed integer programming

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Authors: Deyadeen Ali Alshibani

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In the literature, the multi-armed bandit problem as a statistical decision model of an agent trying to optimize his decisions while improving his information at the same time. There are several different algorithms models and their applications on this problem. In this paper, we evaluate the Regret-regression through comparing with Q-learning method. A simulation on determination of optimal treatment regime is presented in detail.

Keywords: optimal, bandit problem, optimization, dynamic programming

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Authors: Yun Sun, Meng Xun, Jingtao Zhou, Ming Li, Qiang Kan, Zhi Jin, Xinyu Liu, Dexin Wu

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Higher speed short-wavelength vertical-cavity surface-emitting lasers (VCSELs) working at high temperature are required for future optical interconnects. In this work, the high-speed 850 nm VCSELs are designed, fabricated and characterized. The temperature dependent static and dynamic performance of devices are investigated by using current-power-voltage and small signal modulation measurements. Temperature-stable high-speed properties are obtained by employing highly strained multiple quantum wells and short cavity length of half wavelength. The temperature dependent photon lifetimes and carrier radiative times are determined from damping factor and resonance frequency obtained by fitting the intrinsic optical bandwidth with the two-pole transfer function. In addition, an analytical theoretical model including the strain effect is development based on model-solid theory. The calculation results indicate that the better high temperature performance of VCSELs can be attributed to the strong confinement of holes in the quantum wells leading to enhancement of the carrier transit time.

Keywords: vertical cavity surface emitting lasers, high speed modulation, optical interconnects, semiconductor lasers

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Authors: Konstantinos Pikos, Dimitrios Kaimaris

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Although designing building blocks is a procedure used by many planners around the world, there isn’t an automated tool that will help planners and designers achieve their goals with lesser effort. The difficulty of the subject lies in the repeating process of manually drawing lines, while not only it is mandatory to maintain the desirable offset but to also achieve a lesser impact to the existing building stock. In this paper, using Geographical Information Systems (GIS) and the Python programming language, an automated tool integrated into ArcGIS PRO, is being presented. Despite its simplistic enviroment and the lack of specialized building legislation due to the complex state of the field, a planner who is aware of such technical information can use the tool to draw an initial approach of the final building blocks in an area with pre-existing buildings in an attempt to organize the usually sprawling suburbs of a city or any continuously developing area. The tool uses ESRI’s ArcPy library to handle the spatial data, while interactions with the user is made throught Tkinter. The main process consists of a modification of building edgescoordinates, using NumPy library, in an effort to draw the line of best fit, so the user can get the optimal results per block’s side. Finally, after the tool runs successfully, a table of primary planning information is shown, such as the area of the building block and its coverage rate. Regardless of the primary stage of the tool’s development, it is a solid base where potential planners with programming skills could invest, so they can make the tool adapt to their individual needs. An example of the entire procedure in a test area is provided, highlighting both the strengths and weaknesses of the final results.

Keywords: arcPy, GIS, python, building blocks

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Authors: Adrian Forca, Simeon Cainday III

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The Electronic Payment Recording with Payment History Retrieval Module is developed intendedly for the College of Science and Technology. This system software innovates the manual process of recording the payments done in the department through the development of electronic payment recording system software shifting from the slow and time-consuming procedure to quick yet reliable and accurate way of recording payments because it immediately generates receipts for every transaction. As an added feature to its software process, generation of recorded payment report is integrated eliminating the manual reporting to a more easy and consolidated report. As an added feature to the system, all recorded payments of the students can be retrieved immediately making the system transparent and reliable payment recording software. Viewing the whole process, the system software will shift from the manual process to an organized software technology because the information will be stored in a logically correct and normalized database. Further, the software will be developed using the modern programming language and implement strict programming methods to validate all users accessing the system, evaluate all data passed into the system and information retrieved to ensure data accuracy and reliability. In addition, the system will identify the user and limit its access privilege to establish boundaries of the specific access to information allowed for the store, modify, and update making the information secure against unauthorized data manipulation. As a result, the System software will eliminate the manual procedure and replace with an innovative modern information technology resulting to the improvement of the whole process of payment recording fast, secure, accurate and reliable software innovations.

Keywords: collection, information system, manual procedure, payment

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Authors: Geetha Baskaran, Andrzej Barjiela, Rong Qu

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Motivation: Nurse scheduling is a complex combinatorial optimization problem. It is also known as NP-hard. It needs an efficient re-scheduling to minimize some trade-off of the measures of violation by reducing selected constraints to soft constraints with measurements of their violations. Problem Statement: In this paper, we extend our novel approach to solve the nurse scheduling problem by transforming it through Information Granulation. Approach: This approach satisfies the rules of a typical hospital environment based on a standard benchmark problem. Generating good work schedules has a great influence on nurses' working conditions which are strongly related to the level of a quality health care. Domain transformation that combines the strengths of operation research and artificial intelligence was proposed for the solution of the problem. Compared to conventional methods, our approach involves judicious grouping (information granulation) of shifts types’ that transforms the original problem into a smaller solution domain. Later these schedules from the smaller problem domain are converted back into the original problem domain by taking into account the constraints that could not be represented in the smaller domain. An Integer Programming (IP) package is used to solve the transformed scheduling problem by expending the branch and bound algorithm. We have used the GNU Octave for Windows to solve this problem. Results: The scheduling problem has been solved in the proposed formalism resulting in a high quality schedule. Conclusion: Domain transformation represents departure from a conventional one-shift-at-a-time scheduling approach. It offers an advantage of efficient and easily understandable solutions as well as offering deterministic reproducibility of the results. We note, however, that it does not guarantee the global optimum.

Keywords: domain transformation, nurse scheduling, information granulation, artificial intelligence, simulation

Procedia PDF Downloads 387

Authors: Jiajia Yao, Guanlin Wu, Fang Liu, Junshuai Xue, Yue Hao

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This study reports on the epitaxial growth of a GaN-based resonant tunneling diode (RTD) structure with stable and repeatable double negative differential resistance (NDR) characteristics at room temperature on a c-plane GaN-on-sapphire template using plasma-assisted molecular beam epitaxy (PA-MBE) technology. In this structure, two independent AlN/GaN RTDs are epitaxially connected in series in the vertical growth direction through a silicon-doped GaN layer. As the collector electrode bias voltage increases, the two RTDs respectively align the ground state energy level in the quantum well with the 2DEG energy level in the emitter accumulation well to achieve quantum resonant tunneling and then reach the negative differential resistance (NDR) region. The two NDR regions exhibit similar peak current densities and peak-to-valley current ratios, which are 230 kA/cm² and 249 kA/cm², 1.33 and 1.38, respectively, for a device with a collector electrode mesa diameter of 1 µm. The consistency of the NDR is much higher than the results of on-chip discrete RTD device interconnection, resulting from the smaller chip area, fewer interconnect parasitic parameters, and less process complexity. The methods and results presented in this paper show the brilliant prospects of GaN RTDs in the development of multi-value logic digital circuits.

Keywords: MBE, AlN/GaN, RTDs, double NDR

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Authors: Abolghasem Yousefi-Babadi, Ali Bozorgi-Amiri, Aida Kazempour, Reza Tavakkoli-Moghaddam, Maryam Irani

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All over the world, natural disasters (e.g., earthquakes, floods, volcanoes and hurricanes) causes a lot of deaths. Earthquakes are introduced as catastrophic events, which is accident by unusual phenomena leading to much loss around the world. Such could be replaced by disasters or any other synonyms strongly demand great long-term help and relief, which can be hard to be managed. Supplies and facilities are very important challenges after any earthquake which should be prepared for the disaster regions to satisfy the people's demands who are suffering from earthquake. This paper proposed disaster response facility allocation problem for disaster relief operations as a mathematical programming model. Not only damaged people in the earthquake victims, need the consumable commodities (e.g., food and water), but also they need non-consumable commodities (e.g., clothes) to protect themselves. Therefore, it is concluded that paying attention to disaster points and people's demands are very necessary. To deal with this objective, both commodities including consumable and need non-consumable commodities are considered in the presented model. This paper presented the multi-objective multi-period mathematical programming model regarding the minimizing the average of the weighted response times and minimizing the total operational cost and penalty costs of unmet demand and unused commodities simultaneously. Furthermore, a Chebycheff multi-objective solution procedure as a powerful solution algorithm is applied to solve the proposed model. Finally, to illustrate the model applicability, a case study of the Tehran earthquake is studied, also to show model validation a sensitivity analysis is carried out.

Keywords: facility location, multi-objective model, disaster response, commodity

Procedia PDF Downloads 253

Authors: Chaya B. M., C. Dhanush, Inti Sai Srikar, Akula Pavan Parvatalu, Chirag Gowda R

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Recently, there has been a lot of interest in µ-LED technology because of its exceptional qualities, including auto emission, high visibility, low consumption of power, rapid response and longevity. Light-emitting diodes (LED) using III-nitride, such as lighting sources, visible light communication (VLC) devices, and high-power devices, are finding increasing use as miniaturization technology advances. The use of micro-LED displays in place of traditional display technologies like liquid crystal displays (LCDs) and organic light-emitting diodes (OLEDs) is one of the most prominent recent advances, which may even represent the next generation of displays. The development of fully integrated, multifunctional devices and the incorporation of extra capabilities into micro-LED displays, such as sensing, light detection, and solar cells, are the pillars of advanced technology. Due to the wide range of applications for micro-LED technology, the effectiveness and dependability of these devices in numerous harsh conditions are becoming increasingly important. Enough research has been conducted to overcome the under-effectiveness of micro-LED devices. In this paper, different Micro LED design structures are proposed in order to achieve optimized optical properties. In order to attain improved external quantum efficiency (EQE), devices' light extraction efficiency (LEE) has also been boosted.

Keywords: finite difference time domain, light out coupling efficiency, far field intensity, power density, quantum efficiency, flat panel displays

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Authors: Nicole Vlasman, Karamjeet Dhillon

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Over the past four years, the Healthy Relationships Program has been delivered in community organizations and schools across Canada. More than 240 groups have been facilitated in collaboration with 33 organizations. As a result, 2157 youth have been engaged in the programming. The purpose and scope of the Healthy Relationships Program are to offer sustainable, evidence-based skills through small group implementation to prevent violence and promote positive, healthy relationships in youth. The program development has included extensive networking at regional and national levels. The Healthy Relationships Program is currently being implemented, adapted, and researched within the Resilience and Inclusion through Strengthening and Enhancing Relationships (RISE-R) project. Alongside the project’s research objectives, the RISE-R team has worked to virtually share the ongoing findings of the project through a slow ontology approach. Slow ontology is a practice integrated into project systems and structures whereby slowing the pace and volume of outputs offers creative opportunities. Creative production reveals different layers of success and complements the project, the building blocks for sustainability. As a result of integrating a slow ontology approach, the RISE-R team has developed a Geographic Information System (GIS) that documents local landscapes through a Story Map feature, and more specifically, video installations. Video installations capture the cartography of space and place within the context of singular diverse community spaces (case studies). By documenting spaces via human connections, the project captures narratives, which further enhance the voices and faces of the community within the larger project scope. This GIS project aims to create a visual and interactive flow of information that complements the project's mixed-method research approach. Conclusively, creative project development in the form of a geographic information system can provide learning and engagement opportunities at many levels (i.e., within community organizations and educational spaces or with the general public). In each of these disconnected spaces, fragmented stories are connected through a visual display of project outputs. A slow ontology practice within the context of the RISE-R project documents activities on the fringes and within internal structures; primarily through documenting project successes as further contributions to the Centre for School Mental Health framework (philosophy, recruitment techniques, allocation of resources and time, and a shared commitment to evidence-based products).

Keywords: community programming, geographic information system, project development, project management, qualitative, slow ontology

Procedia PDF Downloads 150

Authors: Katherine Dropiewski, Michael Yakimov, Vadim Tokranov, Allan Minns, Pavel Murat, Serge Oktyabrsky

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InAs Quantum Dots (QDs) in a GaAs matrix is a well-documented luminescent material with high light yield, as well as thermal and ionizing radiation tolerance due to quantum confinement. These benefits can be leveraged for high-efficiency, room temperature scintillation detectors. The proposed scintillator is composed of InAs QDs acting as luminescence centers in a GaAs stopping medium, which also acts as a waveguide. This system has appealing potential properties, including high light yield (~240,000 photons/MeV) and fast capture of photoelectrons (2-5ps), orders of magnitude better than currently used inorganic scintillators, such as LYSO or BaF2. The high refractive index of the GaAs matrix (n=3.4) ensures light emitted by the QDs is waveguided, which can be collected by an integrated photodiode (PD). Scintillation structures were grown using Molecular Beam Epitaxy (MBE) and consist of thick GaAs waveguiding layers with embedded sheets of modulation p-type doped InAs QDs. An AlAs sacrificial layer is grown between the waveguide and the GaAs substrate for epitaxial lift-off to separate the scintillator film and transfer it to a low-index substrate for waveguiding measurements. One consideration when using a low-density material like GaAs (~5.32 g/cm³) as a stopping medium is the matrix thickness in the dimension of radiation collection. Therefore, luminescence properties of very thick (4-20 microns) waveguides with up to 100 QD layers were studied. The optimization of the medium included QD shape, density, doping, and AlGaAs barriers at the waveguide surfaces to prevent non-radiative recombination. To characterize the efficiency of QD luminescence, low temperature photoluminescence (PL) (77-450 K) was measured and fitted using a kinetic model. The PL intensity degrades by only 40% at RT, with an activation energy for electron escape from QDs to the barrier of ~60 meV. Attenuation within the waveguide (WG) is a limiting factor for the lateral size of a scintillation detector, so PL spectroscopy in the waveguiding configuration was studied. Spectra were measured while the laser (630 nm) excitation point was scanned away from the collecting fiber coupled to the edge of the WG. The QD ground state PL peak at 1.04 eV (1190 nm) was inhomogeneously broadened with FWHM of 28 meV (33 nm) and showed a distinct red-shift due to self-absorption in the QDs. Attenuation stabilized after traveling over 1 mm through the WG, at about 3 cm⁻¹. Finally, a scintillator sample was used to test detection and evaluate timing characteristics using 5.5 MeV alpha particles. With a 2D waveguide and a small area of integrated PD, the collected charge averaged 8.4 x10⁴ electrons, corresponding to a collection efficiency of about 7%. The scintillation response had 80 ps noise-limited time resolution and a QD decay time of 0.6 ns. The data confirms unique properties of this scintillation detector which can be potentially much faster than any currently used inorganic scintillator.

Keywords: GaAs, InAs, molecular beam epitaxy, quantum dots, III-V semiconductor

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Authors: Jessica Achebe, Susan Tighe

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The reduction of material consumption and greenhouse gas emission when maintain and rehabilitating road networks can achieve added benefits including improved life cycle performance of pavements, reduced climate change impacts and human health effect due to less air pollution, improved productivity due to an optimal allocation of resources and reduced road user cost. This is the essence of incorporating environmental sustainability into pavement management. The functionality of performance measurement approach has made it one of the most valuable tool to Pavement Management Systems (PMSs) to account for different criteria in the decision-making process. However measuring the environmental performance of road network is still a far-fetched practice in road network management, more so an ostensive agency-wide environmental sustainability or sustainable maintenance specifications is missing. To address this challenge, this present research focuses on the environmental sustainability performance of network-level pavement management. The ultimate goal is to develop a framework to incorporate environmental sustainability in pavement management systems for network-level maintenance programming. In order to achieve this goal, this paper present the first step, the intention is to review the previous studies that employed environmental performance measures, as well as the suitability of environmental performance indicators for the evaluation of the sustainability of network-level pavement maintenance strategies. Through an industry practice survey, this paper provides a brief forward regarding the pavement manager motivations and barriers to making more sustainable decisions, and data needed to support the network-level environmental sustainability. The trends in network-level sustainable pavement management are also presented, existing gaps are highlighted, and ideas are proposed for network-level sustainable maintenance and rehabilitation programming.

Keywords: pavement management, environment sustainability, network-level evaluation, performance measures

Procedia PDF Downloads 301