Search results for: charge coupling

Authors: T. Ul Rehman, S. Agnello, F. M. Gelardi, M. M. Calvino, G. Lazzara, G. Buscarino, M. Cannas

Abstract:

Metal-Organic Frameworks (MOFs) have emerged as promising candidates for detecting metal ions owing to their large surface area, customizable porosity, and diverse functionalities. In recent years, there has been a surge in research focused on MOFs with luminescent properties. These frameworks are constructed through coordinated bonding between metal ions and multi-dentate ligands, resulting in inherent fluorescent structures. Their luminescent behavior is influenced by factors like structural composition, surface morphology, pore volume, and interactions with target analytes, particularly metal ions. MOFs exhibit various sensing mechanisms, including photo-induced electron transfer (PET) and charge transfer processes such as ligand-to-metal (LMCT) and metal-to-ligand (MLCT) transitions. Among these, MIL-53(Al) stands out due to its flexibility, stability, and specific affinity towards certain metal ions, making it a promising platform for selective metal ion sensing. This study investigates the structural, thermal, and luminescent properties of MIL-53(Al) metal-organic framework (MOF) upon Fe3+ cation exchange. Two separate sets of samples were prepared to activate the MOF powder at different temperatures. The first set of samples, referred to as MIL-53(Al), activated (120°C), was prepared by activating the raw powder in a glass tube at 120°C for 12 hours and then sealing it. The second set of samples, referred to as MIL-53(Al), activated (300°C), was prepared by activating the MIL-53(Al) powder in a glass tube at 300°C for 70 hours. Additionally, 25 mg of MIL-53(Al) powder was dispersed in 5 mL of Fe3+ solution at various concentrations (0.1-100 mM) for the cation exchange experiment. The suspension was centrifuged for five minutes at 10,000 rpm to extract MIL-53(Al) powder. After three rounds of washing with ultrapure water, MIL-53(Al) powder was heated at 120°C for 12 hours. For PXRD and TGA analyses, a sample of the obtained MIL-53(Al) was used. We also activated the cation-exchanged samples for time-resolved photoluminescence (TRPL) measurements at two distinct temperatures (120 and 300°C) for comparative analysis. Powder X-ray diffraction patterns reveal amorphization in samples with higher Fe3+ concentrations, attributed to alterations in coordination environments and ion exchange dynamics. Thermal decomposition analysis shows reduced weight loss in Fe3+-exchanged MOFs, indicating enhanced stability due to stronger metal-ligand bonds and altered decomposition pathways. Raman spectroscopy demonstrates intensity decrease, shape disruption, and frequency shifts, indicative of structural perturbations induced by cation exchange. Photoluminescence spectra exhibit ligand-based emission (π-π* or n-π*) and ligand-to-metal charge transfer (LMCT), influenced by activation temperature and Fe3+ incorporation. Quenching of luminescence intensity and shorter lifetimes upon Fe3+ exchange result from structural distortions and Fe3+ binding to organic linkers. In a nutshell, this research underscores the complex interplay between composition, structure, and properties in MOFs, offering insights into their potential for diverse applications in catalysis, gas storage, and luminescent devices.

Keywords: Fe³⁺ cation exchange, luminescent metal-organic frameworks (LMOFs), MIL-53(Al), solid-state analysis

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Authors: Eva Queheille, Franck Taillandier, Nadia Saiyouri

Abstract:

Waste management has become a major issue in demolition works, because of its environmental impact (energy consumption, resource consumption, pollution…). However, improving waste management requires to take also into account the overall demolition process and to consider demolition main objectives (e.g. cost, delay). Establishing a strategy with these conflicting objectives (economic and environment) remains complex. In order to provide a decision-support for demolition companies, a multi-objective optimization model was developed. In this model, a demolition strategy is computed from a set of 80 decision variables (worker team composition, machines, treatment for each type of waste, choice of treatment platform…), which impacts the demolition objectives. The model has experimented on a real-case study (demolition of several buildings in France). To process the optimization, different optimization algorithms (NSGA2, MOPSO, DBEA…) were tested. Results allow the engineer in charge of this case, to build a sustainable demolition strategy without affecting cost or delay.

Keywords: deconstruction, life cycle assessment, multi-objective optimization, waste management

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Authors: Pavel Baroch, Jiri Rezek, Michal Prochazka, Tomas Kozak, Jiri Houska

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Transparent semiconducting amorphous IGZO films have attracted great attention due to their excellent electrical properties and possible utilization in thin film transistors or in photovoltaic applications as they show 20-50 times higher mobility than that of amorphous silicon. It is also known that the properties of IGZO films are highly sensitive to process parameters, especially to oxygen partial pressure. In this study we have focused on the comparison of properties of transparent semiconducting amorphous indium gallium zinc oxide (IGZO) thin films prepared by conventional sputtering methods and those prepared by high power impulse magnetron sputtering (HiPIMS) method. Furthermore we tried to optimize electrical and optical properties of the IGZO thin films and to investigate possibility to apply these coatings on thermally sensitive flexible substrates. We employed dc, pulsed dc, mid frequency sine wave and HiPIMS power supplies for magnetron deposition. Magnetrons were equipped with sintered ceramic InGaZnO targets. As oxygen vacancies are considered to be the main source of the carriers in IGZO films, it is expected that with the increase of oxygen partial pressure number of oxygen vacancies decreases which results in the increase of film resistivity. Therefore in all experiments we focused on the effect of oxygen partial pressure, discharge power and pulsed power mode on the electrical, optical and mechanical properties of IGZO thin films and also on the thermal load deposited to the substrate. As expected, we have observed a very fast transition between low- and high-resistivity films depending on oxygen partial pressure when deposition using conventional sputtering methods/power supplies have been utilized. Therefore we established and utilized HiPIMS sputtering system for enlargement of operation window for better control of IGZO thin film properties. It is shown that with this system we are able to effectively eliminate steep transition between low and high resistivity films exhibited by DC mode of sputtering and the electrical resistivity can be effectively controlled in the wide resistivity range of 10-² to 10⁵ Ω.cm. The highest mobility of charge carriers (up to 50 cm2/V.s) was obtained at very low oxygen partial pressures. Utilization of HiPIMS also led to significant decrease in thermal load deposited to the substrate which is beneficial for deposition on the thermally sensitive and flexible polymer substrates. Deposition rate as a function of discharge power and oxygen partial pressure was also systematically investigated and the results from optical, electrical and structure analysis will be discussed in detail. Most important result which we have obtained demonstrates almost linear control of IGZO thin films resistivity with increasing of oxygen partial pressure utilizing HiPIMS mode of sputtering and highly transparent films with low resistivity were prepared already at low pO2. It was also found that utilization of HiPIMS technique resulted in significant improvement of surface smoothness in reactive mode of sputtering (with increasing of oxygen partial pressure).

Keywords: charge carrier mobility, HiPIMS, IGZO, resistivity

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Authors: Justin-Herve Noubissi, Jean Claude Kamgang, Eric Ramat, Januarius Asongu, Christophe Cambier

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The goal of our study is to analyse the impact of climatic factors in malaria transmission taking into account migration between Douala and Yaoundé, two cities of Cameroon country. We show how variations of climatic factors such as temperature and relative humidity affect the malaria spread. We propose a meta-population model of the dynamic transmission of malaria that evolves in space and time and that takes into account temperature and relative humidity and the migration between Douala and Yaoundé. We also integrate the variation of environmental factors as events also called mathematical impulsion that can disrupt the model evolution at any time. Our modelling has been done using the Discrete EVents System Specification (DEVS) formalism. Our implementation has been done on Virtual Laboratory Environment (VLE) that uses DEVS formalism and abstract simulators for coupling models by integrating the concept of DEVS.

Keywords: compartmental models, DEVS, discrete events, meta-population model, VLE

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Authors: Mohamed A. Moustafa Hassan, Omnia S .S. Hussian, Hany M. Elsaved

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This paper introduces the application of Fuzzy Logic Controller (FLC) to extract the Maximum Power Point Tracking (MPPT) from the PV panel. In addition, the proportional integral (PI) controller is used to be the strategy for battery charge control according to acceptable performance criteria. The parameters of the PI controller have been tuned via Modified Adaptive Accelerated Coefficient Particle Swarm Optimization (MAACPSO) technique. The simulation results, using MATLAB/Simulink tools, show that the FLC technique has advantages for use in the MPPT problem, as it provides a fast response under changes in environmental conditions such as radiation and temperature. In addition, the use of PI controller based on MAACPSO results in a good performance in terms of controlling battery charging with constant voltage and current to execute rapid charging.

Keywords: battery charging, fuzzy logic control, maximum power point tracking, PV system, PI controller, evolutionary technique

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Authors: Xiaohong Yang, Haitao Fu, Xizhong An, Aibing Yu

Abstract:

Silver@titanium dioxide (Ag@TiO2) core-shell nanostructures and Ag surface doped TiO2 particles (TiO2@Ag) have been designed and synthesized by sol-gel and hydrothermal methods under mild conditions. These two types of Ag/TiO2 nanocomposites were characterized in terms of their properties by various techniques such as transmission electron microscope (TEM), X-ray diffraction (XRD), Brunauer Emmett Teller (BET) and ultra violet-visible absorption spectroscopy (UV-Vis). Specifically, the photocatalystic performance and antibacterial behavior of such nanocomposites have been investigated and compared. It was found that The Ag@TiO2 core-shell nanostructures exhibit superior photocatalytic property to the Ag surface doped TiO2 particles under the reported conditions. While with UV pre-irradiation, the Ag@TiO2 core-shell composites exhibit better bactericidal performance. This is probably because the Ag cores tend to facilitate charge separation for TiO2, producing greater hydroxyl radicals on the surface of the TiO2 particles. These findings would be useful for the design and synthesis of Ag/TiO2 nanocomposites with desirable photocatalystic and antimicrobial activity for environmental applications.

Keywords: Ag@TiO2 core-shell nanoparticles, Ag surface doped TiO2 nanoparticles, photocatalysis, antibacterial

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Authors: O. Rahli, N. Mimouni, R. Bennacer, K. Bouhadef

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This numerical study investigates the travelling wave’s appearance and the behavior of Poiseuille-Rayleigh-Benard (PRB) flow induced in 3D thermosolutale mixed convection (TSMC) in horizontal rectangular channels. The governing equations are discretized by using a control volume method with third order Quick scheme in approximating the advection terms. Simpler algorithm is used to handle coupling between the momentum and continuity equations. To avoid the excessively high computer time, full approximation storage (FAS) with full multigrid (FMG) method is used to solve the problem. For a broad range of dimensionless controlling parameters, the contribution of this work is to analyzing the flow regimes of the steady longitudinal thermoconvective rolls (noted R//) for both thermal and mass transfer (TSMC). The transition from the opposed volume forces to cooperating ones, considerably affects the birth and the development of the longitudinal rolls. The heat and mass transfers distribution are also examined.

Keywords: heat and mass transfer, mixed convection, poiseuille-rayleigh-benard flow, rectangular duct

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Authors: Ning Xue, Srinivas Merugu, Ignacio Delgado Martinez, Tao Sun, John Tsang, Shih-Cheng Yen

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We have developed a polyimide based neural interface electrode to record nerve signals from the sciatic nerve of a rat. The neural interface electrode has a split-ring shape, with four protruding gold electrodes for recording, and two reference gold electrodes around the split-ring. The split-ring electrode can be opened up to encircle the sciatic nerve. The four electrodes can be bent to sit on top of the nerve and hold the device in position, while the split-ring frame remains flat. In comparison, while traditional cuff electrodes can only fit certain sizes of the nerve, the developed device can fit a variety of rat sciatic nerve dimensions from 0.6 mm to 1.0 mm, and adapt to the chronic changes in the nerve as the electrode tips are bendable. The electrochemical impedance spectroscopy measurement was conducted. The gold electrode impedance is on the order of 10 kΩ, showing excellent charge injection capacity to record neural signals.

Keywords: impedance, neural interface, split-ring electrode, neural signal recording

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Authors: A. Didaoui, N. Benhalima, M. Elkeurti, A. Chouaih, F. Hamzaoui

Abstract:

The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method show good agreement with xperimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. the intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 03 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that N-(2-Methylphenyl)-2-nitrobenzenesulfonamide molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, Gaussian 03, NLO, N-(2-Methylphenyl)-2-nitrobenzenesulfonamide

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Authors: Theo Ndereyimana, Yann Dufresne, Micael Boulet, Stephane Moreau

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The DEM (Discrete Element Method) is used a lot in the industry to simulate large-scale flows of particles; for instance, in a fluidized bed, it allows to predict of the trajectory of every particle. One of the main limits of the DEM is the computational time. The CGM (Coarse-Graining Method) has been developed to tackle this issue. The goal is to increase the size of the particle and, by this means, decrease the number of particles. The method leads to a reduction of the collision frequency due to the reduction of the number of particles. Multiple characteristics of the particle movement and the fluid flow - when there is a coupling between DEM and CFD (Computational Fluid Dynamics). The main characteristic that is impacted is the energy dissipation of the system, to regain the dissipation, an ADM (Additional Dissipative Mechanism) can be added to the model. The objective of this current work is to observe the influence of the choice of the ADM and the factor of coarse-graining on the numerical results. These results will be compared with experimental results of a fluidized bed and with a numerical model of the same fluidized bed without using the CGM. The numerical model is one of a 3D cylindrical fluidized bed with 9.6M Geldart B-type particles in a bubbling regime.

Keywords: additive dissipative mechanism, coarse-graining, discrete element method, fluidized bed

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Authors: Yekini Nureni Asafe, Haastrup Victor Adeleye, Ikotun Abiodun Motunrayo, Ojo Olanrewaju

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Web Based Criminal Diary is a web based application whereby data of criminals been convicted by a judge in the court of law in Nigeria are shown to the entire public. Presently, criminal records are kept manually in Nigeria, which means when a person needs to be investigated to know if the person has a criminal record in the country, there is need to pass through different manual processes. With the use of manual record keeping, the criminal records can easily be manipulated by people in charge. The focus of this research work is to design a web-based application system for criminal record in Nigeria, towards elimination of challenges (such as loss of criminal records, in-efficiency in criminal record keeping, data manipulation, and other attendant problems of paper-based record keeping) which surrounds manual processing currently in use. The product of this research work will also help to minimize crime rate in our country since the opportunities and benefits lost as a result of a criminal record create will a lifelong barriers for anyone attempting to overcome a criminal past in our country.

Keywords: court of law, criminal, criminal diary, criminal evidence, Nigeria, web-based

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Authors: N. Khelloul, N. Benhalima, A. Chouaih, F. Hamzaoui

Abstract:

The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method shows good agreement with experimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. The intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 09 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that 2-Chloro-N-(2-methylphenyl) benzamide 2 molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, HOMO, LUMO, NLO

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Authors: El Amine Nebbat

Abstract:

A void is a dust-free region in dusty plasma, a medium formed of electrons, ions, and charged dust (grain). This structure appears in multiple experimental works. Several researchers have developed models to understand it. Recently, Nebbat and Annou proposed a nonlinear model that describes the void in non-viscos plasma, where the particles of the dusty plasma are treated as a fluid. In fact, the void appears even in dense dusty plasma where viscosity exists through the strong interaction between grains, so in this work, we augment the nonlinear model of Nebbat and Annou by introducing viscosity into the fluid equations. The analysis of the data of the numerical resolution confirms the important effect of this parameter (viscosity). The study revealed that the viscosity increases the dimension of the void for certain dimensions of the grains, and its effect on the value of the density of the grains at the boundary of the void is inversely proportional to their radii, i.e., this density increase for submicron grains and decrease for others. Finally, this parameter reduces the rings of dust density which surround the void.

Keywords: voids, dusty plasmas, variable charge, density, viscosity

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Authors: Adesina Nathaniel Olanrewaju

Abstract:

The motivation behind this study is the need to see strategic leadership as one of the key driving forces for improving corporate performance. Strategic leadership is seen as a potent source of management development and sustained competitive advantage for both employee and organizational performance. There is currently a charge on leaders as a major cause of organizational failure. Stakeholders give what they can afford, not necessarily what the organization needs and impose operational and financial decisions on the leaders, 200 respondents were fit for the analysis from the six geo-political regions in Nigeria. The selection was done equally among various parastatals through random sampling technique from the south-south, south-east, south-west, north-east, north-west and north-central. A descriptive research of the survey was employed. The data were subjected to t-test analysis and correlation and regression were used for the analysis. The findings revealed that there is a strong relationship and impact between a strategic leader and corporate performance. Recommendations were made based on the findings that strategic leaders should be given the blueprint, company’s policy and the stakeholders’ expectation within a time frame the work is to be carried out.

Keywords: time, strategic, organization, stakeholder, leader, performance

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Authors: Yadollah Hezarjaribi, Mahdie Yari Esboi

Abstract:

In this paper, a novel MEMS capacitive pressure sensor with small size and high sensitivity is presented. This sensor has the separated clamped square diaphragm and the movable plate. The diaphragm material is polysilicon. The movable and fixed plates and mechanical coupling are gold. The substrate and diaphragm are pyrex glass and polysilicon, respectively. In capacitive sensor the sensitivity is proportional to deflection and capacitance changes with pressure for this reason with this design is improved the capacitance and sensitivity with small size. This sensor is designed for low pressure between 0-60 mmHg that is used for medical application such as treatment of an incurable disease called glaucoma. The size of this sensor is 350×350 µm2 and the thickness of the diaphragm is 2µm with 1μ air gap. This structure is designed by intellisuite software. In this MEMS capacitive pressure sensor the sensor sensitivity, diaphragm mechanical sensitivity for polysilicon diaphragm are 0.0469Pf/mmHg, 0.011 μm/mmHg, respectively. According to the simulating results for low pressure, the structure with polysilicon diaphragm has more change of the displacement and capacitance, this leads to high sensitivity than other diaphragms.

Keywords: glaucoma, MEMS capacitive pressure sensor, square clamped diaphragm, polysilicon

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Authors: D. Gueribiz, F. Jacquemin, S. Fréour

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During their service life, composite materials are submitted to humid environments. The moisture absorbed by their matrix polymer induced internal stresses which can lead to multi-scale damage and may reduce the lifetime of composite structures. The estimation of internal stresses is based at a first on realistic evaluation of the diffusive behavior of composite materials. Generally, the modeling and simulation of the diffusive behavior of composite materials are extensively investigated through decoupled models based on the assumption of Fickien behavior. For these approaches, the concentration and the deformation (or stresses), the two state variables of the problem considered are governed by independent equations which are solved separately. In this study, a model coupling diffusive behavior with stresses state for a polymer matrix composite reinforced with impermeable fibers is proposed, the investigation of diffusive behavior is based on a more general thermodynamic approach which introduces a dependence of diffusive behavior on internal stresses state. The coupled diffusive behavior modeling was established in first for homogeneous and isotropic matrix and it is, thereafter, extended to impermeable unidirectional composites.

Keywords: composites materials, moisture diffusion, effective moisture diffusivity, coupled moisture diffusion

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Authors: Ahmed Ferhati, Arezki Adjrad, Ratiba Mitiche-Kettab, Hakim Djafer Khodja

Abstract:

The porous media are omnipresent around us that they are natural as sand, clay, rocks, or manufactured like concretes, cement, and ceramics. The variety of porous environment indicates a wide material range which can be very different from each other. Their common point is to be made up of a solid matrix and a porous space. In our case of study, we made the modeling of the flows in porous environments through the massives as in the case of an earth dam. The computer code used (PLAXIS) offer the possibility of modeling of various structures, in particular, the works in lands because that it deals with the pore water pressure due to the underground flow and the calculation of the plastic deformations. To confirm results obtained by PLAXIS, GeoStudio SEEP/W code was used. This work treats modeling of flows and mechanical and hydraulic behavior of earth dam. A general framework which can fit the calculation of this kind of structures and the coupling of the soil consolidation and free surface flows was defined. In this study; we have confronted a real case modeling of an earth dam. It was shown, in particular, that it is possible to entirely lead the calculation of real dam and to get encouraging results from the hydraulic and mechanical point of view.

Keywords: analyzes, dam, flow, modeling, PLAXIS, seep/w, slope

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Authors: Flavia Laffleur, Andreas Bernkop-Schnürch

Abstract:

Purpose: This study was aimed to investigate preactivated thiomers for their mucoadhesive potential. Methods: Accordingly, chitosan-thioglycolic-mercaptonicotinamide conjugates (chitosan-TGA-MNA) were synthesized by the oxidative S-S coupling of chitosan-thioglycolic acid (chitosan-TGA) with 6-mercaptonicotin amide (MNA). Unmodified chitosan, chitosan-TGA (thiomers) and chitosan-TGA-MNA conjugates were compressed into test discs to investigate cohesive properties, cytotoxicity assays and mucoadhesion studies. Results: Due to the immobilization of MNA, the chitosan-TGA-MNA conjugates exhibit comparatively higher swelling properties and cohesive properties corresponding unmodified chitosan. On the rotating cylinder, discs based on chitosan-TGA-MNA conjugates displayed 3.1-fold improved mucoadhesion time compared to thiolated polymers. Tensile study results were found in good agreement with rotating cylinder results. Moreover, preactivated thiomers showed higher stability. All polymers were found non-toxic over Caco-2 cells. Conclusion: On the basis of achieved results the pre activated thiomeric therapeutic agent seems to represent a promising generation of mucoadhesive polymers which are safe to use for a prolonged residence time to target the mucosa.

Keywords: biomedical application, drug delivery, polymer, thiomer

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Authors: Koosha Rezaei, Mehdi Moghri bidgoli, Mazyar Khakpour

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Wood-plastic composites foam is one of the most used products were the industry today. In this study, composite foam polypropylene in the presence of different biofilers such as Spruce wood, wheat and rice husk as well as 3 different types toughening agents such as polyolefin elastomer, styrene butadiene styrene and styrene-ethylene butadiene styrene, and two types of cause blowing agents azodicarbonamide and sodium bicarbonate was prepared. For improving dispersion of biofilers, in the mixing process we used polypropylene coupling agent grafted with maleic anhydride. Due to the large number of variables, the statistical analysis of response surface to analyze the results of the impact test, tensile modulus and tensile strength and modeling were used. Co-rotating twine extruder was made composite melt mixing method and then to perform mechanical tests using injection molding, respectively.Images from electron microscopy showed cell sandwich structure in composite amply demonstrates.

Keywords: polypropylene, wood plastic composite foam, response surface analysis, morphology, mechanical properties

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Authors: Takeyuki Suzuki, Ismiyarto, Da-Yang Zhou, Kaori Asano, Hiroaki Sasai

Abstract:

The development of catalytic asymmetric reaction is important for the synthesis of natural products. To construct the multiple stereogenic centers, the desymmetrization of meso compounds is powerful strategy for the synthesis of chiral molecules. Oxidative desymmetrization of meso diols using chiral iridium catalyst provides a chiral hydroxyl ketone. The reaction is practical and an environmentally benign method which does not require the use of stoichiometric amount of heavy metals. This time we report here catalytic asymmetric synthesis of catalponol based on tandem coupling of meso-diols and an aldehyde. The tandem reaction includes oxidative desymmetrization of meso-diols, aldol condensation with an aldehyde. The reaction of meso-diol, benzaldehyde in the presence of a catalytic amount of chiral Ir complex and CsOH in tetrahydrofuran afforded the desired benzylidene ketone in 82% yield with 96% ee (enantiomeric excess). Next, we applied this benzylidene ketone derivative to the synthesis of catalponol. The corresponding benzylidene ketone was obtained in 87% yield with 99% ee. Finally, catalponol was synthesized by the regio- and stereo-selective reduction of dienone moiety in good yield.

Keywords: catalponol, desymmetrization, iridium, oxidation

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Authors: Sofia N. Gonçalves, Duarte M. S. Albuquerque, José C. F. Pereira

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Microwave technology has been gaining importance in contributing to decarbonization processes in high energy demand industries. Despite the several numerical models presented in the literature, a proper Verification and Validation exercise is still lacking. This is important and required to evaluate the physical process model accuracy and adequacy. Another issue addresses impedance matching, which is an important mechanism used in microwave experiments to increase electromagnetic efficiency. Such mechanism is not available in current computational tools, thus requiring an external numerical procedure. A numerical model was implemented to study the continuous processing of limestone with microwave heating. This process requires the material to be heated until a certain temperature that will prompt a highly endothermic reaction. Both a 2D and 3D model were built in COMSOL Multiphysics to solve the two-way coupling between Maxwell and Energy equations, along with the coupling between both heat transfer phenomena and limestone endothermic reaction. The 2D model was used to study and evaluate the required numerical procedure, being also a benchmark test, allowing other authors to implement impedance matching procedures. To achieve this goal, a controller built in MATLAB was used to continuously matching the cavity impedance and predicting the required energy for the system, thus successfully avoiding energy inefficiencies. The 3D model reproduces realistic results and therefore supports the main conclusions of this work. Limestone was modeled as a continuous flow under the transport of concentrated species, whose material and kinetics properties were taken from literature. Verification and Validation of the coupled model was taken separately from the chemical kinetic model. The chemical kinetic model was found to correctly describe the chosen kinetic equation by comparing numerical results with experimental data. A solution verification was made for the electromagnetic interface, where second order and fourth order accurate schemes were found for linear and quadratic elements, respectively, with numerical uncertainty lower than 0.03%. Regarding the coupled model, it was demonstrated that the numerical error would diverge for the heat transfer interface with the mapped mesh. Results showed numerical stability for the triangular mesh, and the numerical uncertainty was less than 0.1%. This study evaluated limestone velocity, heat transfer, and load influence on thermal decomposition and overall process efficiency. The velocity and heat transfer coefficient were studied with the 2D model, while different loads of material were studied with the 3D model. Both models demonstrated to be highly unstable when solving non-linear temperature distributions. High velocity flows exhibited propensity to thermal runways, and the thermal efficiency showed the tendency to stabilize for the higher velocities and higher filling ratio. Microwave efficiency denoted an optimal velocity for each heat transfer coefficient, pointing out that electromagnetic efficiency is a consequence of energy distribution uniformity. The 3D results indicated the inefficient development of the electric field for low filling ratios. Thermal efficiencies higher than 90% were found for the higher loads and microwave efficiencies up to 75% were accomplished. The 80% fill ratio was demonstrated to be the optimal load with an associated global efficiency of 70%.

Keywords: multiphysics modeling, microwave heating, verification and validation, endothermic reactions modeling, impedance matching, limestone continuous processing

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Authors: Renu Gupta, Ashim K. Pramanik

Abstract:

We report the evolution of structure and magnetic properties in perovskite ruthenates Sr1-xPrxRuO3 (x = 0.0 and 0.1). Our main expectations, to induce the structural modification and change the Ru charge state by Pr doping at Sr site. By the Pr doping on Sr site retains orthorhombic structure while we find a minor change in structural parameters. The SrRuO3 have itinerant type of ferromagnetism with ordering temperature ~160 K. By Pr doping, the magnetic moment decrease and ZFC show three distinct peaks (three transition temperature; TM1, TM2 and TM3). Further analysis of magnetization of both samples, at high temperature follow modified CWL and Pr doping gives Curie temperature ~ 129 K which is close to TM2. Above TM2 to TM3, the inverse susceptibility shows upward deviation from CW behavior, indicating the existence AFM like clustered in this regime. The low-temperature isothermal magnetization M (H) shows moment decreases by Pr doping. The Arrott plot gives spontaneous magnetization (Ms) which also decreases by Pr doping. The evolution of Rhodes-Wohlfarth ratio increases which suggests the FM in this system evolves toward the itinerant type by Pr doping.

Keywords: itinerant ferromagnet, Perovskite structure, Ruthenates, Rhodes-Wohlfarth ratio

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Authors: M. C. A. Leite, B. Chen-Charpentier, F. Agusto

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A long-term goal of sustainable forest management is a relatively stable source of wood and a stable forest age-class structure has become the goal of many forest management practices. In the absence of disturbances, this forest management goal could easily be achieved. However, in the face of recurring insect outbreaks and other disruptive processes forest planning becomes more difficult, requiring knowledge of the effects on the forest of a wide variety of environmental factors (e.g., habitat heterogeneity, fire size and frequency, harvesting, insect outbreaks, and age distributions). The association between distinct forest disturbances and the potential effect on forest dynamics is a complex matter, particularly when evaluated over time and at large scale, and is not well understood. However, gaining knowledge in this area is crucial for a sustainable forest management. Mathematical modeling is a tool that can be used to broader the understanding in this area. In this talk we will introduce mathematical models formulation incorporating the effect of insect outbreaks either as a single disturbance in the forest population dynamics or coupled with other disturbances: either wildfire or harvesting. The results and ecological insights will be discussed.

Keywords: age-structured forest population, disturbances interaction, harvesting insects outbreak dynamics, mathematical modeling

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Authors: A. Didaoui, N. Benhalima, M. Elkeurti, A. Chouaih, F. Hamzaoui

Abstract:

The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G(d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G(d,p) method show good agreement with experimental X-ray data. The polarizability and first order hyperpolarizability of the title molecule were calculated and interpreted. The intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 03 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that N-(2-Methylphenyl)-2-nitrobenzenesulfonamide molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, Gaussian 03, NLO, N-(2-Methylphenyl)-2-nitrobenzenesulfonamide, polarizability

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Authors: Jinjoo Jung, Hayeon Won, Doyeong Jeong, Do Hyung Kim

Abstract:

We present the electrochemical and electrochromic performance of the novel crystalline tungsten oxide and tungsten-molybdenum oxide nanostructures synthesized by utilizing solvo-thermal method with hexacarbonyl tungsten, hexacarbonyl molybdenum, and ethyl alcohol. The morphology and phase of the prepared products were highly dependent on the synthesis conditions such as synthesis and annealing temperature, synthesis time, and precursor ratio. The tungsten oxide nanostructures (TCNs) have urchin-like or spherical nanostructure with different phase of W18O49 and WO3. The morphology of tungsten-molybdenum oxide nanostructures (TMONs) is basically similar to that of TCNs. However, the morphology and phase of TMONs are more diverse and are strongly dependent on the composition ratios of W/Mo in the precursor. The electrochemical properties depending on their morphologies and phases of TCNs and TMONs are compared using cyclic voltammetry and galvanostatic charge/discharge tests. The relationship between the electrochromic performance and phase structures/morphologies of nanostructured TCNs and TMONs are systematically investigated.

Keywords: electrochemical, electrochromic, tungsten oxide, tungsten-molybdenum oxide

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Authors: Reuben Govender

Abstract:

Culpability is an essential element for an accused to be held liable for a crime. The mental element or mens rea determines blameworthiness of an accused on a charge of killing a person. The mens rea required for a conviction of murder is intent while culpable homicide requires negligence. Central to blameworthiness in mens rea is individual freedom and voluntariness. The test for intent is subjective and objective for negligence. This paper presents a review of dolus eventualis in the context of murder trials and from a South African perspective. This paper poses a central questions namely, is dolus eventualis a ‘weaker currency’ during sentencing for murder? This paper attempts to answer this question by reviewing the concept of dolus eventualis, the test in judicial application, a review of decided South African cases in its application, its incorrect application and finally, considerations for its correct application. Lastly, the ‘weight’ of a dolus eventualis conviction in terms of sentencing will be reviewed to support the central question which is answered in the negative.

Keywords: dolus eventualis, dolus indeterminatus, dolus generalis, mens rea

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Authors: Ajit Rai, Hamza Deroui, Blandine Vacher, Khwansiri Ninpan, Arthur Aumont, Francesco Vitillo, Robert Plana

Abstract:

Large-scale critical industrial scheduling problems are based on Resource-Constrained Project Scheduling Problems (RCPSP), that necessitate integration with other optimization problems (e.g., vehicle routing, supply chain, or unique industrial ones), thus requiring practical solutions (i.e., modular, computationally efficient with feasible solutions). To the best of our knowledge, the current industrial state of the art is not addressing this holistic problem. We propose an original modular solution that answers the issues exhibited by the delivery of complex projects. With three interlinked entities (project, task, resources) having their constraints, it uses a greedy heuristic with a dynamic cost function for each task with a situational assessment at each time step. It handles large-scale data and can be easily integrated with other optimization problems, already existing industrial tools and unique constraints as required by the use case. The solution has been tested and validated by domain experts on three use cases: outage management in Nuclear Power Plants (NPPs), planning of future NPP maintenance operation, and application in the defense industry on supply chain and factory relocation. In the first use case, the solution, in addition to the resources’ availability and tasks’ logical relationships, also integrates several project-specific constraints for outage management, like, handling of resource incompatibility, updating of tasks priorities, pausing tasks in a specific circumstance, and adjusting dynamic unit of resources. With more than 20,000 tasks and multiple constraints, the solution provides a feasible schedule within 10-15 minutes on a standard computer device. This time-effective simulation corresponds with the nature of the problem and requirements of several scenarios (30-40 simulations) before finalizing the schedules. The second use case is a factory relocation project where production lines must be moved to a new site while ensuring the continuity of their production. This generates the challenge of merging job shop scheduling and the RCPSP with location constraints. Our solution allows the automation of the production tasks while considering the rate expectation. The simulation algorithm manages the use and movement of resources and products to respect a given relocation scenario. The last use case establishes a future maintenance operation in an NPP. The project contains complex and hard constraints, like on Finish-Start precedence relationship (i.e., successor tasks have to start immediately after predecessors while respecting all constraints), shareable coactivity for managing workspaces, and requirements of a specific state of "cyclic" resources (they can have multiple states possible with only one at a time) to perform tasks (can require unique combinations of several cyclic resources). Our solution satisfies the requirement of minimization of the state changes of cyclic resources coupled with the makespan minimization. It offers a solution of 80 cyclic resources with 50 incompatibilities between levels in less than a minute. Conclusively, we propose a fast and feasible modular approach to various industrial scheduling problems that were validated by domain experts and compatible with existing industrial tools. This approach can be further enhanced by the use of machine learning techniques on historically repeated tasks to gain further insights for delay risk mitigation measures.

Keywords: deterministic scheduling, optimization coupling, modular scheduling, RCPSP

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Authors: Mahesh Koti

Abstract:

In this paper, we present a quantum transport study of a quantum dot in steady state in the presence of static gate potential. We consider a quantum dot coupled to the two metallic leads. The quantum dot under study is modeled through Anderson Impurity Model (AIM) with hopping parameter modulated through voltage drop between leads and the central dot region. Based on the Landauer's formula derived from Nonequilibrium Green's Function and Single Electron Theory, the essential ingredients of transport properties are revealed. We show that the results out of two approaches closely agree with each other. We demonstrate that Landauer current response derived from single electron approach converges with non-zero interaction through gate potential whereas Landauer current response derived from Nonequilibrium Green's Function (NEGF) hits a pole.

Keywords: Anderson impurity model (AIM), nonequilibrium Green's function (NEGF), Landauer's formula, single electron analysis

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Authors: Lei Zhang, Wen-jun Ruan, Hao Wang, Peng-Xin Wang

Abstract:

The source of the jet noise is generated by rocket exhaust plume during rocket engine testing. A domain decomposition approach is applied to the jet noise prediction in this paper. The aerodynamic noise coupling is based on the splitting into acoustic sources generation and sound propagation in separate physical domains. Large Eddy Simulation (LES) is used to simulate the supersonic jet flow. Based on the simulation results of the flow-fields, the jet noise distribution of the sound pressure level is obtained by applying the Ffowcs Williams-Hawkings (FW-H) acoustics equation and Fourier transform. The calculation results show that the complex structures of expansion waves, compression waves and the turbulent boundary layer could occur due to the strong interaction between the gas jet and the ambient air. In addition, the jet core region, the shock cell and the sound pressure level of the gas jet increase with the nozzle size increasing. Importantly, the numerical simulation results of the far-field sound are in good agreement with the experimental measurements in directivity.

Keywords: supersonic gas jet, Large Eddy Simulation(LES), acoustic noise, Ffowcs Williams-Hawkings(FW-H) equations, nozzle size

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Authors: T. Yamaguchi, M. Watanabe, M. Sasajima, C. Yuan, S. Maruyama, T. B. Ibrahim, H. Tomita

Abstract:

This paper deals with nonlinear vibration analysis using finite element method for frame structures consisting of elastic and viscoelastic damping layers supported by multiple nonlinear concentrated springs with hysteresis damping. The frame is supported by four nonlinear concentrated springs near the four corners. The restoring forces of the springs have cubic non-linearity and linear component of the nonlinear springs has complex quantity to represent linear hysteresis damping. The damping layer of the frame structures has complex modulus of elasticity. Further, the discretized equations in physical coordinate are transformed into the nonlinear ordinary coupled differential equations using normal coordinate corresponding to linear natural modes. Comparing shares of strain energy of the elastic frame, the damping layer and the springs, we evaluate the influences of the damping couplings on the linear and nonlinear impact responses. We also investigate influences of damping changed by stiffness of the elastic frame on the nonlinear coupling in the damped impact responses.

Keywords: dynamic response, nonlinear impact response, finite element analysis, numerical analysis

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