Search results for: α-diimine nickel (II) complex

Authors: Sunil Mittal, Sukhpreet Singh, Hardeep Kaur

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A simple voltammetric technique for on-line analysis of arsenite [As (III)] is reported. Owing to the affinity of As (III) with thiol group of proteins and enzymes, cysteine has been employed as reducing agent. The reduction study of As(III)-cysteine complex on indium tin oxide (ITO) electrode has been explored. The experimental parameters such as scan rate, cysteine concentration, pH etc. were optimized to achieve As (III) determination. The developed method provided dynamic linear range of detection from 0.1 to 1 mM with a detection limit of 0.1 mM. The method is applicable to environmental monitoring of As (III) from highly contaminated sources such as industrial effluents, wastewater sludge etc.

Keywords: arsenite, cysteine, linear sweep voltammetry, reduction

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Authors: Nikhil Kumar, Aparna Singh

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Microstructural development when annealed at different temperatures in a high aluminum and manganese light weight steel has been examined. The FCC matrix of the manganese (Mn)-rich and nickel (Ni)-rich areas in the studied Fe-Mn-Al-Ni-C-light weight steel have been found to contain anti phase domains. In the Mn-rich region short order range of domains manifested by the diffuse scattering in the electron diffraction patterns was observed. Domains in the Ni-rich region were found to be arranged periodically validated through lattice imaging. The nature of these domains can be tuned with annealing temperature resulting in profound influence in the mechanical properties.

Keywords: Anti-phase domain boundaries, BCC, FCC, Light Weight Steel

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Authors: Alex Soares Castro, Matheus Manoel Teles de Menezes, Larissa Silva de Azevedo, Ana Carolina Caleffi Patelli, Osmair Vital de Oliveira, Aline Thais Bruni, Marcelo Firmino de Oliveira

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Considering the problem of the seizure of illicit drugs, as well as the development of electrochemical sensors using chemically modified electrodes, this work shows the study of the electrochemical activity of cocaine in carbon paste electrode chemically modified with Cu (II) trans 3-MeO salcn complex. In this context, cyclic voltammetry was performed on 0.1 mol.L⁻¹ KCl supporting electrolyte at a scan speed of 100 mV s⁻¹, using an electrochemical cell composed of three electrodes: Ag /AgCl electrode (filled KCl 3 mol.L⁻¹) from Metrohm® (reference electrode); a platinum spiral electrode, as an auxiliary electrode, and a carbon paste electrode chemically modified with Cu (II) trans 3-MeO complex (as working electrode). Two forms of cocaine were analyzed: cocaine hydrochloride (pH 3) and cocaine free base form (pH 8). The PM7 computational method predicted that the hydrochloride form is more stable than the free base form of cocaine, so with cyclic voltammetry, we found electrochemical signal only for cocaine in the form of hydrochloride, with an anodic peak at 1.10 V, with a linearity range between 2 and 20 μmol L⁻¹ had LD and LQ of 2.39 and 7.26x10-5 mol L⁻¹, respectively. The study also proved that cocaine is adsorbed on the surface of the working electrode, where through an irreversible process, where only anode peaks are observed, we have the oxidation of cocaine, which occurs in the hydrophilic region due to the loss of two electrons. The mechanism of this reaction was confirmed by the ab-inito quantum method.

Keywords: ab-initio computational method, analytical method, cocaine, Schiff base complex, voltammetry

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Authors: Ormal Lishi

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This research presents a computationally efficient probabilistic method to assess the performance of compartmentation walls with similar Fire Resistance Levels (FRL) but varying complexity. Specifically, a masonry brick wall and a light-steel framed (LSF) wall with comparable insulation performance are analyzed. A Monte Carlo technique, employing Latin Hypercube Sampling (LHS), is utilized to quantify uncertainties and determine the probability of failure for both walls exposed to standard and parametric fires, following ISO 834 and Eurocodes guidelines. Results show that the probability of failure for the brick masonry wall under standard fire exposure is estimated at 4.8%, while the LSF wall is 7.6%. These probabilities decrease to 0.4% and 4.8%, respectively, when subjected to parametric fires. Notably, the complex LSF wall exhibits higher variability in predicting time to failure for specific criteria compared to the less complex brick wall, especially at higher temperatures. The proposed approach highlights the need for Probabilistic Risk Assessment (PRA) to accurately evaluate the reliability and safety levels of complex designs.

Keywords: design complexity, probability of failure, monte carlo analysis, compartmentation walls, insulation

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Authors: Ifigeneia V. Mavragani, Zacharenia Nikitaki, George Kalantzis, George Iliakis, Alexandros G. Georgakilas

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Complex DNA damage consisting of a combination of DNA lesions, such as Double Strand Breaks (DSBs) and non-DSB base lesions occurring in a small volume is considered as one of the most important biological endpoints regarding ionizing radiation (IR) exposure. Strong theoretical (Monte Carlo simulations) and experimental evidence suggests an increment of the complexity of DNA damage and therefore repair resistance with increasing linear energy transfer (LET). Experimental detection of complex (clustered) DNA damage is often associated with technical deficiencies limiting its measurement, especially in cellular or tissue systems. Our groups have recently made significant improvements towards the identification of key parameters relating to the efficient detection of complex DSBs and non-DSBs in human cellular systems exposed to IR of varying quality (γ-, X-rays 0.3-1 keV/μm, α-particles 116 keV/μm and 36Ar ions 270 keV/μm). The induction and processing of DSB and non-DSB-oxidative clusters were measured using adaptations of immunofluorescence (γH2AX or 53PB1 foci staining as DSB probes and human repair enzymes OGG1 or APE1 as probes for oxidized purines and abasic sites respectively). In the current study, Relative Biological Effectiveness (RBE) values for DSB and non-DSB induction have been measured in different human normal (FEP18-11-T1) and cancerous cell lines (MCF7, HepG2, A549, MO59K/J). The experimental results are compared to simulation data obtained using a validated microdosimetric fast Monte Carlo DNA Damage Simulation code (MCDS). Moreover, this simulation approach is implemented in two realistic clinical cases, i.e. prostate cancer treatment using X-rays generated by a linear accelerator and a pediatric osteosarcoma case using a 200.6 MeV proton pencil beam. RBE values for complex DNA damage induction are calculated for the tumor areas. These results reveal a disparity between theory and experiment and underline the necessity for implementing highly precise and more efficient experimental and simulation approaches.

Keywords: complex DNA damage, DNA damage simulation, protons, radiotherapy

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Authors: Zair Nadje, Attoui Badra, Miloudi Abdelmonem

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This study aims to assess sensitivity to nitrate pollution and monitor the temporal evolution of nitrate contents in groundwater using statistical models and map their spatial distribution. The nitrate levels observed in the waters of the town of El-Oued differ from one aquifer to another. Indeed, the waters of the Quaternary aquifer are the richest in nitrates, with average annual contents varying from 6 mg/l to 85 mg/l, for an average of 37 mg/l. These levels are higher than the WHO standard (50 mg/l) for drinking water. At the water level of the Terminal Complex (CT) aquifer, the annual average nitrate levels vary from 14 mg/l to 37 mg/l, with an average of 18 mg/l. In the Terminal Complex, excessive nitrate levels are observed in the central localities of the study area. The spatial distribution of nitrates in the waters of the Quaternary aquifer shows that the majority of the catchment points of this aquifer are subject to nitrate pollution. This study shows that in the waters of the Terminal Complex aquifer, nitrate pollution evolves in two major areas. The first focus is South-North, following the direction of underground flow. The second is West-East, progressing towards the East zone. The temporal distribution of nitrate contents in the water of the Terminal Complex aquifer in the city of El-Oued showed that for decades, nitrate contents have suffered a decline after an increase. This evolution of nitrate levels is linked to demographic growth and the rapid urbanization of the city of El-Oued.

Keywords: anthropogenic activities, groundwater, nitrates, pollution, arid zones city of El-Oued, Algeria

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Authors: Anahit Khananyan

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The results of the long-term Jungian analysis with female clients from Eastern and Asian countries, which belong to collectivist cultures, are summarised in the article. The goal of the paper is to describe the cultural complex, which was found by the author in the analysis of women of collectivistic culture. It was named “the repression of Animus”. Generally, C.G.Jung himself and the Post-Jungians studied conditions caused by the possession by Animus. The conditions and cases of the repressed Animus, depending on the type of culture and cultural complexes, as we know, were not widely disseminated. C.G. Jung discovered and recognized the Animus as the second component of a pair of opposites of the psyche of women – femininity and Animus. In the way of individuation, an awareness of manifestations of Animus plays an important role: understanding the differences between negative and positive Animus as well as the Animus and the Shadow, then standing the tension of the presence of a pair of opposites - femininity and Animus, acceptance of the tension of them, finding the balance between them and reconciliation of this opposites. All of the above are steps towards the realization of the Animus, its release Animua, and the healing of the psyche. In the paper, the author will share her experience of analyzing the women of different collectivist cultures and her experience of recognizing the repressed Animus during the analysis. Also, she will describe some peculiarities of upbringing and cultural traditions, which reflected the cultural complex of repression of Animus. This complex is manifested in the traditions of girls' upbringing in accordance with which an image of a woman with overly developed femininity and an absence or underdeveloped Animus is idealized and encouraged as well as an evaluating attitude towards females who have to correspond to this image and fulfill the role prescribed in this way in the family and society.

Keywords: analysis, cultural complex, animus, manifestation, culture

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Authors: Outokesh Fatemeh, Jourabchi Keivan, Talebi Maryam, Nikbakht Fatemeh

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Mayamei is a small town in Iran that is located between Shahrud and Sabzevar cities, on the Silk Road. It enjoys a history of approximately 1000 years. An alley entitled ‘Aghayan’ exists in this town that comprises residential buildings of a famous family. Bathhouse, mosque, telegraph center, cistern are all related to this alley. This architectural complex belongs to Sadat Mousavi, who is one of the Mayamei's major grandees and religious household. The alley after construction has been inherited from generation to generation within the family masters. The purpose of this study, which was conducted on Aghayan alley and its associated complex, was to elucidate Iranian vernacular domestic architecture of Qajar era in small towns and villages. We searched for large, medium, and small architectural patterns in the contemplated complex, and tried to elaborate their evolution from past to the present. The other objective of this project was finding a correlation between changes in the lifestyle of the alley’s inhabitants with the form of the building's architecture. Our investigation methods included: literature review especially in regard to historical travelogues, peer site visiting, mapping, interviewing of the elderly people of the Mousavi family (the owners), and examining the available documents especially the 4 meters’ scroll-type testament of 150 years ago. For the analysis of the aforementioned data, an effort was made to discover (1) the patterns of placing of different buildings in respect of the others, (2) finding the relation between function of the buildings with their relative location in the complex, as was considered in the original design, and (3) possible changes of functions of the buildings during the time. In such an investigation, special attention was paid to the chronological changes of lifestyles of the residents. In addition, we tried to take all different activities of the residents into account including their daily life activities, religious ceremonies, etc. By combining such methods, we were able to obtain a picture of the buildings in their original (construction) state, along with a knowledge of the temporal evolution of the architecture. An interesting finding is that the Aghayan complex seems to be a big structure of the horizontal type apartments, which are placed next to each other. The houses made in this way are connected to the adjacent neighbors both by the bifacial rooms and from the roofs.

Keywords: Iran, Qajar period, vernacular domestic architecture, life style, residential complex

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Authors: Andras Gyorfi, Andras Torma, Adrienn Buruzs

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Mobility has been evolved to a determining field of science. The continuously developing segment involves a variety of affected issues such as public and economic sectors. Beside the changes in mobility the state of environment had also changed in the last period. Alternative mobility as a separate category and the idea of its widespread appliance is such a new field that needs to be studied deeper. Alternative mobility implies finding new types of propulsion, using innovative kinds of power and energy resources, revolutionizing the approach to vehicular control. Including new resources and excluding others has such a complex effect which cannot be unequivocally confirmed by today’s scientific achievements. Changes in specific parameters will most likely reduce the environmental impacts, however, the production of new substances or even their subtraction of the system will cause probably energy deficit as well. The aim of this research is to elaborate the environmental impact matrix of alternative mobility and cognize the factors that are yet unknown, analyse them, look for alternative solutions and conclude all the above in a coherent system. In order to this, we analyse it with a method called ‘the system of systems (SoS) method’ to model the effects and the dynamics of the system. A part of the research process is to examine its impacts on the environment, and to decide whether the newly developed versions of alternative mobility are affecting the environmental state. As a final result, a complex approach will be used which can supplement the current scientific studies. By using the SoS approach, we create a framework of reference containing elements in which we examine the interactions as well. In such a way, a flexible and modular model can be established which supports the prioritizing of effects and the deeper analysis of the complex system.

Keywords: environment, alternative mobility, complex model, element analysis, multidimensional map

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Authors: Sakshi Gupta, Seema Joshi

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Thiosemicarbazones (TSCs) have garnered significant attention in coordination chemistry due to their versatile coordination modes and pharmacological properties. Mixed ligand complexes of TSCs represent a promising area of research, offering enhanced antimicrobial activities compared to their parent compounds. This review provides an overview of the synthesis, characterization, and antimicrobial properties of mixed ligand complexes incorporating thiosemicarbazones. The synthesis of mixed ligand complexes typically involves the reaction of a metal salt with TSC ligands and additional ligands, such as nitrogen- or oxygen-based ligands. Various transition metals, including copper, nickel, and cobalt, have been employed to form mixed ligand complexes with TSCs. Characterization techniques such as spectroscopy, X-ray crystallography, and elemental analysis are commonly utilized to confirm the structures of these complexes. One of the key advantages of mixed ligand complexes is their enhanced antimicrobial activity compared to pure TSC compounds. The synergistic effect between the TSC ligands and additional ligands contributes to increased efficacy, possibly through improved metal-ligand interactions or enhanced membrane permeability. Furthermore, mixed ligand complexes offer the potential for selective targeting of microbial species while minimizing toxicity to mammalian cells. This selectivity arises from the specific interactions between the metal center, TSC ligands, and biological targets within microbial cells. Such targeted antimicrobial activity is crucial for developing effective treatments with minimal side effects. Moreover, the versatility of mixed ligand complexes allows for the design of tailored antimicrobial agents with optimized properties. By varying the metal ion, TSC ligands, and additional ligands, researchers can fine-tune the physicochemical properties and biological activities of these complexes. This tunability opens avenues for the development of novel antimicrobial agents with improved efficacy and reduced resistance. In conclusion, mixed ligand complexes of thiosemicarbazones represent a promising class of compounds with potent antimicrobial activities. Further research in this field holds great potential for the development of novel therapeutic agents to combat microbial infections effectively.

Keywords: metal complex, thiosemicarbazones, mixed ligand, selective targeting, antimicrobial activity

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Authors: K. Żak, S. Przetocka, R. Kitel, K. Guzik, B. Musielak, S. Malicki, G. Dubin, T. A. Holak

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Studies on tumor genesis revealed a number of factors that may potentially serve as molecular targets for immunotherapies. One of such promising targets are PD1 and PDL1 proteins. PD1 (Programmed cell death protein 1) is expressed by activated T cells and plays a critical role in modulation of the host's immune response. One of the PD1 ligands -PDL1- is expressed by macrophages, monocytes and cancer cells which exploit it to avoid immune attack. The notion of the mechanisms used by cancer cells to block the immune system response was utilized in the development of therapies blocking PD1-PDL1 interaction. Up to date, human PD1-PDL1 complex has not been crystallized and structure of the mouse-human complex does not provide a complete view of the molecular basis of PD1-PDL1 interactions. The purpose of this study is to obtain crystal structure of the human PD1-PDL1 complex which shall allow rational design of small molecule inhibitors of the interaction. In addition, the study presents results of binding small-molecules to PD1 and fragment docking towards PD1 protein which will facilitate the design and development of small–molecule inhibitors of PD1-PDL1 interaction.

Keywords: PD1, PDL1, cancer, small molecule, drug discovery

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Authors: Michael Anton Kraus, Miriam Schuster, Geralt Siebert, Jens Schneider

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Polymers increasingly gained interest in construction materials over the last years in civil engineering applications. As polymeric materials typically show time- and temperature dependent material behavior, which is accounted for in the context of the theory of linear viscoelasticity. Within the context of this paper, the authors show, that some polymeric interlayers for laminated glass can not be considered as thermorheologically simple as they do not follow a simple TTSP, thus a methodology of identifying the thermorheologically complex constitutive bahavioir is needed. ‘Dynamical-Mechanical-Thermal-Analysis’ (DMTA) in tensile and shear mode as well as ‘Differential Scanning Caliometry’ (DSC) tests are carried out on the interlayer material ‘Ethylene-vinyl acetate’ (EVA). A navoel Bayesian framework for the Master Curving Process as well as the detection and parameter identification of the TTSPs along with their associated Prony-series is derived and applied to the EVA material data. To our best knowledge, this is the first time, an uncertainty quantification of the Prony-series in a Bayesian context is shown. Within this paper, we could successfully apply the derived Bayesian methodology to the EVA material data to gather meaningful Master Curves and TTSPs. Uncertainties occurring in this process can be well quantified. We found, that EVA needs two TTSPs with two associated Generalized Maxwell Models. As the methodology is kept general, the derived framework could be also applied to other thermorheologically complex polymers for parameter identification purposes.

Keywords: bayesian parameter identification, generalized Maxwell model, linear viscoelasticity, thermorheological complex

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Authors: Yakin Hajlaoui, Richard Labib, Jean-François Plante, Michel Gamache

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This study introduces the Multi-Layer Inverse Distance Weighting Model (ML-IDW), inspired by the mathematical formulation of both multi-layer neural networks (ML-NNs) and Inverse Distance Weighting model (IDW). ML-IDW leverages ML-NNs' processing capabilities, characterized by compositions of learnable non-linear functions applied to input features, and incorporates IDW's ability to learn anisotropic spatial dependencies, presenting a promising solution for nonlinear spatial interpolation and learning from complex spatial data. it employ gradient descent and backpropagation to train ML-IDW, comparing its performance against conventional spatial interpolation models such as Kriging and standard IDW on regression and classification tasks using simulated spatial datasets of varying complexity. the results highlight the efficacy of ML-IDW, particularly in handling complex spatial datasets, exhibiting lower mean square error in regression and higher F1 score in classification.

Keywords: deep learning, multi-layer neural networks, gradient descent, spatial interpolation, inverse distance weighting

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Authors: Yi Yu, Vu Xuan Nguyen, Gaoxi Xiao

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Opinion formation in complex social networks may exhibit complex system dynamics even when based on some simplest system evolution models. An interesting and important issue is the effects of the initial state on the final steady-state opinion distribution. By carrying out extensive simulations and providing necessary discussions, we show that, while different initial opinion distributions certainly make differences to opinion evolution in social systems without noises, in systems with noises, given enough time, different initial states basically do not contribute to making any significant differences in the final steady state. Instead, it is the basal distribution of the preferred opinions that contributes to deciding the final state of the systems. We briefly explain the reasons leading to the observed conclusions. Such an observation contradicts with a long-term belief on the roles of system initial state in opinion formation, demonstrating the dominating role that opinion mutation can play in opinion formation given enough time. The observation may help to better understand certain observations of opinion evolution dynamics in real-life social networks.

Keywords: opinion formation, Deffuant model, opinion mutation, consensus making

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Authors: Anne Nicole Fuentes

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A 29 year old Gravida 1 Para 0 who presented at the hospital with a 5-week history of amenorrhea, abdominal pain and vaginal bleeding. Transvaginal ultrasound revealed 3 pathologic findings : Tuboovarian complex on the right adnexa, a complex mass indicative of an unruptured ectopic pregnancy and right ovarian new growth probably endometrioma. Pelvic laparotomy was done and histopathologic finding revealed tubal pregnancy, right and mature cystic teratoma of the right ovary. This case report demonstrates the importance of considering the coexistence of different gynecologic pathologies in the same patient and clinical importance of an accurate diagnostic evaluation.

Keywords: mature cystic teratoma, ectopic pregnancy, Tuboovarian abscess, bHCG

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Authors: Felix Platzer, Eric Fimbinger

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In Discrete Element Method (DEM) simulations, the breakage behavior of particles can be simulated based on different principles. In the case of large, complex-shaped particles that show various breakage patterns depending on the scenario leading to the failure and often only break locally instead of fracturing completely, some of these principles do not lead to realistic results. The reason for this is that in said cases, the methods in question, such as the Particle Replacement Method (PRM) or Voronoi Fracture, replace the initial particle (that is intended to break) into several sub-particles when certain breakage criteria are reached, such as exceeding the fracture energy. That is why those methods are commonly used for the simulation of materials that fracture completely instead of breaking locally. That being the case, when simulating local failure, it is advisable to pre-build the initial particle from sub-particles that are bonded together. The dimensions of these sub-particles consequently define the minimum size of the fracture results. This structure of bonded sub-particles enables the initial particle to break at the location of the highest local loads – due to the failure of the bonds in those areas – with several sub-particle clusters being the result of the fracture, which can again also break locally. In this project, different methods for the generation and calibration of complex-shaped particle conglomerates using bonded particle modeling (BPM) to enable the ability to depict more realistic fracture behavior were evaluated based on the example of filter cake. The method that proved suitable for this purpose and which furthermore allows efficient and realistic simulation of breakage behavior of complex-shaped particles applicable to industrial-sized simulations is presented in this paper.

Keywords: bonded particle model, DEM, filter cake, particle breakage

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Authors: Ric Joseph R. Murillo, Edna N. Gueco, Dennis I. Merino

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Let F be C or R, where C and R are the set of complex numbers and real numbers, respectively, and n be a natural number. An n-by-n matrix A over the field F is called an α-involutory matrix or an α-involution if there exists an α in the field such that the square of the matrix is equal to αI, where I is the n-by-n identity matrix. If α is a complex number or a nonnegative real number, then an n-by-n matrix A over the field F can be written as a sum of n-by-n α-involutory matrices over the field F if and only if the trace of that matrix is an integral multiple of the square root of α. Meanwhile, if α is a negative real number, then a 2n-by-2n matrix A over R can be written as a sum of 2n-by-2n α-involutory matrices over R if and only the trace of the matrix is zero. Some other properties of α-involutory matrices are also determined

Keywords: α-involutory Matrices, sum of α-involutory Matrices, Trace, Matrix Theory

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Authors: Sohail Ahmed, Ke Xing

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This research theoretically explored the evolution mechanism of enterprise technological innovation capability system (ETICS) from the perspective of complex adaptive systems (CAS). This research proposed an analytical framework for ETICS, its concepts, and theory by integrating CAS methodology into the management of the technological innovation capability of enterprises and discusses how to use the principles of complexity to analyze the composition, evolution, and realization of the technological innovation capabilities in complex dynamic environments. This paper introduces the concept and interaction of multi-agent, the theoretical background of CAS, and summarizes the sources of technological innovation, the elements of each subject, and the main clusters of adaptive interactions and innovation activities. The concept of multi-agents is applied through the linkages of enterprises, research institutions, and government agencies with the leading enterprises in industrial settings. The study was exploratory and based on CAS theory. Theoretical model is built by considering technological and innovation literature from foundational to state of the art projects of technological enterprises. On this basis, the theoretical model is developed to measure the evolution mechanism of the enterprise's technological innovation capability system. This paper concludes that the main characteristics for evolution in technological systems are based on the enterprise’s research and development personnel, investments in technological processes, and innovation resources are responsible for the evolution of enterprise technological innovation performance. The research specifically enriched the application process of technological innovation in institutional networks related to enterprises.

Keywords: complex adaptive system, echo model, enterprise technological innovation capability system, research institutions, multi-agents

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Authors: Lishuang Ma

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Charge transfer (CT) complex, also known as Electron donor-acceptor (EDA) complex, has received attentions increasingly in the field of synthetic chemistry community, due to the CT complex can absorb the visible light through the intermolecular charge transfer excited states, various of catalyst-free photochemical transformations under mild visible-light conditions. However, a number of fundamental questions are still ambiguous, such as the origin of visible light absorption, the photochemical and photophysical properties of the CT complex, as well as the detailed mechanism of the radical coupling pathways mediated by CT complex. Since these are critical factors for target-specific design and synthesis of more new-type CT complexes. To this end, theoretical investigations were performed in our group to answer these questions based on multiconfigurational perturbation theory. The photo-induced fluoroalkylation reactions are mediated by CT complexes, which are formed by the association of an acceptor of perfluoroalkyl halides RF−X (X = Br, I) and a suitable donor molecule such as β-naphtholate anion, were chosen as a paradigm example in this work. First, spectrum simulations were carried out by both CASPT2//CASSCF/PCM and TD-DFT/PCM methods. The computational results showed that the broadening spectra in visible light range (360-550nm) of the CT complexes originate from the 1(σπ*) excitation, accompanied by an intermolecular electron transfer, which was also found closely related to the aggregate states of the donor and acceptor. Moreover, from charge translocation analysis, the CT complex that showed larger charge transfer in the round state would exhibit smaller charge transfer in excited stated of 1(σπ*), causing blue shift relatively. Then, the excited-state potential energy surface (PES) was calculated at CASPT2//CASSCF(12,10)/ PCM level of theory to explore the photophysical properties of the CT complexes. The photo-induced C-X (X=I, Br) bond cleavage was found to occur in the triplet state, which is accessible through a fast intersystem crossing (ISC) process that is controlled by the strong spin-orbit coupling resulting from the heavy iodine and bromine atoms. Importantly, this rapid fragmentation process can compete and suppress the backward electron transfer (BET) event, facilitating the subsequent effective photochemical transformations. Finally, the reaction pathways of the radical coupling were also inspected, which showed that the radical chain propagation pathway could easy to accomplish with a small energy barrier no more than 3.0 kcal/mol, which is the key factor that promote the efficiency of the photochemical reactions induced by CT complexes. In conclusion, theoretical investigations were performed to explore the photophysical and photochemical properties of the CT complexes, as well as the mechanism of radical coupling reactions mediated by CT complex. The computational results and findings in this work can provide some critical insights into mechanism-based design for more new-type EDA complexes

Keywords: charge transfer complex, electron transfer, multiconfigurational perturbation theory, radical coupling

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Authors: Shaoxi Wang, Pouya Rezai

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High aspect ratio is the necessary parts of complex microstructures. Some methods available to achieve high aspect ratio requires expensive materials or complex process; others is difficult to research simple high aspect ratio structures. The paper presents a simple and cheap two-step Polydimethylsioxane (PDMS) transferring process to get high aspect ratio single pillars, which only requires covering the PDMS mold with Brij@52 surface solution. The experimental results demonstrate the method efficiency and effective.

Keywords: high aspect ratio, microstructure, PDMS, Brij

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Authors: Karim S. Hassan, Hisham M. Hamed, Yassmine A. Fahmy, Ahmed F. Shalash

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The mismatch between in-phase and quadrature signals in Orthogonal frequency division multiplexing (OFDM) systems, such as DVB-T2, results in a severe degradation in performance. Several general solutions have been proposed in the past, but these are largely computationally intensive, leading to complex implementations. In this paper, we propose a relatively simple iterative solution, which provides good results in relatively few iterations, using fixed precision arithmetic. An additional advantage is that complex digital blocks, such as dividers and square root, are not required. Thus, the proposed solution may be implemented in relatively simple hardware.

Keywords: OFDM, DVB-T2, I/Q imbalance, I/Q mismatch, iterative method, fixed point, reduced complexity

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Authors: Jessica Pinheiro Silva, Brenda Rabello De Camargo, Daniel Gusmao De Morais, Eliane Ferreira Noronha

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The utilization of lignocellulosic biomass as source of polysaccharides for industrial applications requires an arsenal of enzymes with different mode of action able to hydrolyze its complex and recalcitrant structure. Clostridium thermocellum is gram-positive, thermophilic bacterium producing lignocellulosic hydrolyzing enzymes in the form of multi-enzyme complex, termed celulossomes. This complex has several hydrolytic enzymes attached to a large and enzymically inactive protein known as Cellulosome-integrating protein (CipA), which serves as a scaffolding protein for the complex produced. This attachment occurs through specific interactions between cohesin modules of CipA and dockerin modules in enzymes. The present work aims to construct celulosomes in vitro with the structural protein CipA, a xylanase called Xyn10D and a cellulose called CelJ from C.thermocellum. A mini-scafoldin was constructed from modules derived from CipA containing two cohesion modules. This was cloned and expressed in Escherichia coli. The other two genes were cloned under the control of the alcohol oxidase 1 promoter (AOX1) in the vector pPIC9 and integrated into the genome of the methylotrophic yeast Pichia pastoris GS115. Purification of each protein is being carried out. Further studies regarding enzymatic activity of the cellulosome is going to be evaluated. The cellulosome built in vitro and composed of mini-CipA, CelJ and Xyn10D, can be very interesting for application in industrial processes involving the degradation of plant biomass.

Keywords: cellulosome, CipA, Clostridium thermocellum, cohesin, dockerin, yeast

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Authors: Bekmurza H. Aitchanov, Sholpan K. Aitchanova, Olimzhon A. Baimuratov, Aitkul N. Aldibekova

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This work considers the automated control system (ACS) of milk quality during its magnetic field processing. For achieving high level of quality control methods were applied transformation of complex nonlinear systems in a linearized system with a less complex structure. Presented ACS is adjustable by seven parameters: mass fraction of fat, mass fraction of dry skim milk residues (DSMR), density, mass fraction of added water, temperature, mass fraction of protein, acidity.

Keywords: fluids magnetization, nuclear magnetic resonance, automated control system, dynamic pulse-frequency modulator, PFM, nonlinear systems, structural model

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Authors: Christina Killian, Katie Wall, Séamus Fanning, Guerrino Macori

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Deep-level metagenomics offers a useful technical approach to explore the three dynamic One Health axes: healthcare, domiciliary and veterinary. There is currently limited understanding of the composition of complex biofilms, natural abundance of AMR genes and gene transfer occurrence in these ecological niches. By using a newly established small-scale complex biofilm model, COMBAT has the potential to provide new information on microbial diversity, antimicrobial resistance (AMR)-encoding gene abundance, and their transfer in complex biofilms of importance to these three One Health axes. Shotgun metagenomics has been used to sample the genomes of all microbes comprising the complex communities found in each biofilm source. A comparative analysis between untreated and biocide-treated biofilms is described. The basic steps include the purification of genomic DNA, followed by library preparation, sequencing, and finally, data analysis. The use of long-read sequencing facilitates the completion of metagenome-assembled genomes (MAG). Samples were sequenced using a PromethION platform, and following quality checks, binning methods, and bespoke bioinformatics pipelines, we describe the recovery of individual MAGs to identify mobile gene elements (MGE) and the corresponding AMR genotypes that map to these structures. High-throughput sequencing strategies have been deployed to characterize these communities. Accurately defining the profiles of these niches is an essential step towards elucidating the impact of the microbiota on each niche biofilm environment and their evolution.

Keywords: COMBAT, biofilm, metagenomics, high-throughput sequencing

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Authors: Su Yin Chiam, Zhipeng Ding, Guang Yang, Danny Jian Hang Tng, Peiyi Song, Geok Ing Ng, Ken-Tye Yong, Qing Xin Zhang

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Brain-machine interfaces (BMI) is a ground rich of exploration opportunities where manipulation of neural activity are used for interconnect with myriad form of external devices. These research and intensive development were evolved into various areas from medical field, gaming and entertainment industry till safety and security field. The technology were extended for neurological disorders therapy such as obsessive compulsive disorder and Parkinson’s disease by introducing current pulses to specific region of the brain. Nonetheless, the work to develop a real-time observing, recording and altering of neural signal brain-machine interfaces system will require a significant amount of effort to overcome the obstacles in improving this system without delay in response. To date, feature size of interface devices and the density of the electrode population remain as a limitation in achieving seamless performance on BMI. Currently, the size of the BMI devices is ranging from 10 to 100 microns in terms of electrodes’ diameters. Henceforth, to accommodate the single cell level precise monitoring, smaller and denser Nano-scaled nanowire electrode arrays are vital in fabrication. In this paper, we would like to showcase the fabrication of high aspect ratio of vertical silicon nanowire electrodes arrays using microelectromechanical system (MEMS) method. Nanofabrication of the nanowire electrodes involves in deep reactive ion etching, thermal oxide thinning, electron-beam lithography patterning, sputtering of metal targets and bottom anti-reflection coating (BARC) etch. Metallization on the nanowire electrode tip is a prominent process to optimize the nanowire electrical conductivity and this step remains a challenge during fabrication. Metal electrodes were lithographically defined and yet these metal contacts outline a size scale that is larger than nanometer-scale building blocks hence further limiting potential advantages. Therefore, we present an integrated contact solution that overcomes this size constraint through self-aligned Nickel silicidation process on the tip of vertical silicon nanowire electrodes. A 4 x 4 array of vertical silicon nanowires electrodes with the diameter of 290nm and height of 3µm has been successfully fabricated.

Keywords: brain-machine interfaces, microelectromechanical systems (MEMS), nanowire, nickel silicide

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Authors: Hamad Almohamadi, Nabeel H. Alharthi, Abdulrahman Aljabri

Abstract:

In this study, two-dimensional CuFeOx is deposited on nickel foam for the fabrication of electrocatalyst for oxygen evolution reaction (OER). The in-situ hydrothermal synthesis of CuFeOx in presence of aloe vera extract was found to yield unique nano-rose-like morphology which aided to improve the electrochemical surface area of the electrode. The phytochemical assisted synthesis of CuFeOx using 75% aloe vera extract resulted in improved OER electrocatalytic performance by attaining the overpotential of 310 mV for 50 mA cm−2 and 410 mV for 100 mA cm−2. The electrode also sustained robust stability throughout the 50 h of chronopotentiometry studies under alkaline electrolyte conditions, thus proving to be prospective electrode material for efficient OER in electrochemical water splitting.

Keywords: water splitting, phytochemicals, oxygen evaluation reaction, Tafel's slope, stability

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Authors: Spandan Sahu, Amiya Kumar Pati, Kishanjit Kumar Khatua

Abstract:

River is our main source of water which is a form of open channel flow and the flow in open channel provides with many complex phenomenon of sciences that needs to be tackled such as the critical flow conditions, boundary shear stress and depth averaged velocity. During floods, part of a river is carried by the simple main channel and rest is carried by flood plains. For such compound asymmetric channels, the flow structure becomes complicated due to momentum exchange between main channel and adjoining flood plains. Distribution of boundary shear in subsections provides us with the concept of momentum transfer between the interface of main channel and the flood plains. Experimentally, to get better data with accurate results are very complex because of the complexity of the problem. Hence, CES software has been used to tackle the complex processes to determine the shear stresses at different sections of an open channel having asymmetric flood plains on both sides of the main channel and the results is compared with the symmetric flood plains for various geometrical shapes and flow conditions. Error analysis is also performed to know the degree of accuracy of the model implemented.

Keywords: depth average velocity, non prismatic compound channel, relative flow depth, velocity distribution

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Authors: Suzanne Bouma

Abstract:

In the Netherlands, the assumed causal relationship between employment, economic independence and individual freedom of choice has been extended to the approach of intimate partner violence (IPV). In the interests of combating IPV, it is crucial to further investigate this relationship. Based on a literature review, this article shows that the relationship between economic independence and IPV is highly complex. To unravel this complex relationship, a socio-ecological analysis framework has been applied. First, it is a layered relation, in where employment does not necessarily lead to economic independence, which can be explained by social inequalities. Second, the relation is bidirectional, where women do not by definition have access to their own financial recourses due to tactics of financial control by the intimate partner. This reveals the coexistence of IPV and economic abuse and the extent to which an intimate relationship affects the scope for individual choice. Third, there is a paradoxical relationship in which employment is both a protective and risk factor for IPV. This, in turn, cannot be separated from traditional norms about masculinity and femininity, where men occupy a position of power and derive status from being the breadwinner. These findings imply that not only the approach to IPV but also the labor market policy requires a gender-sensitive approach.

Keywords: intimate partner violence, economic independence, literature review, socio-ecological analysis framework

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Authors: Anny Zambrano, German Gonzalez, Yair Quintero

Abstract:

The continuum damage concept is used to study the interaction between hydraulic fractures and natural fractures, the objective is representing the path and relation among this two fractures types and predict its complex behavior without the need to pre-define their direction as occurs in other finite element applications, providing results more consistent with the physical behavior of the phenomenon. The approach uses finite element simulations through Abaqus software to model damage fracturing, the fracturing process by damage propagation in a rock. The modeling the phenomenon develops in two dimensional (2D) so that the fracture will be represented by a line and the crack front by a point. It considers nonlinear constitutive behavior, finite strain, time-dependent deformation, complex boundary conditions, strain hardening and softening, and strain based damage evolution in compression and tension. The complete governing equations are provided and the method is described in detail to permit readers to replicate all results. The model is compared to models that are published and available. Comparisons are focused in five interactions between natural fractures (NF) and hydraulic fractures: Fractured arrested at NF, crossing NF with or without offset, branching at intersecting NFs, branching at end of NF and NF dilation due to shear slippage. The most significant new finding is, that is not necessary to use pre-defined addresses propagation and stress condition can be evaluated as a dominant factor in the process. This is important because it can model in a more real way the generated complex hydraulic fractures, and be a valuable tool to predict potential problems and different geometries of the fracture network in the process of fracturing due to fluid injection.

Keywords: continuum damage, hydraulic fractures, natural fractures, complex fracture network, stiffness

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Authors: Srijoni Banerjee

Abstract:

Sequences of some of the candidate genes (e.g., CPE, CDKAL1, GCKR, HSD11B1, IGF2BP2, IRS1, LPIN1, PKLR, TNF, PPARG) implicated in some of the complex disease, e.g. Type II diabetes in man has been compared with other species to investigate phylogenetic affinity. Based on mRNA sequence of these genes of 7 to 8 species, using bioinformatics tools Mega 5, Bioedit, Clustal W, distance matrix was obtained. Phylogenetic trees were obtained by NJ and UPGMA clustering methods. The results of the phylogenetic analyses show that of the species compared: Xenopus l., Danio r., Macaca m., Homo sapiens s., Rattus n., Mus m. and Gallus g., Bos taurus, both NJ and UPGMA clustering show close affinity between clustering of Homo sapiens s. (Man) with Rattus n. (Rat), Mus m. species for the candidate genes, except in case of Lipin1 gene. The results support the functional similarity of these genes in physiological and biochemical process involving man and mouse/rat. Therefore, in understanding the complex etiology and treatment of the complex disease mouse/rate model is the best laboratory choice for experimentation.

Keywords: phylogeny, candidate gene of type-2 diabetes, CPE, CDKAL1, GCKR, HSD11B1, IGF2BP2, IRS1, LPIN1, PKLR, TNF, PPARG

Procedia PDF Downloads 297