Search results for: practical chemistry

Authors: Mohamedou El Boukhary, Farba Bouyagui Tamboura, A. Hamady Barry, Mohamed L. Gaye

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Nowadays, low-schiff acyl-hydrazone ligands are highly sought after due to their wide applications in various fields of biology, coordination chemistry and catalysis. They are studied for their antioxidant, antibacterial and antiviral properties. The complexes of transition metals and the lanthanide they derive are well known for their magnetic, optical and catalytic properties. In this work, we present the synthesis of an acyl-hydrazone (H2L) Schiff base and its 3d transition complexes. The ligand (H2L) is characterized by IR, NMR (1H; 13C) spectroscopy. The complexes are characterized by different physic-chemical techniques such as IR, UV-visible, conductivity, and measurement of magnetic susceptibility. The study of XRD allowed us to elucidate the crystalline structure of the manganese (Mn) complex. The asymmetric unit of the complex is composed of two molecules of the ligand, one manganese (II) ion and two coordinate chloride ions; the environment around Mn is described as a pentagonal base bipyramid. In the crystal lattice, the asymmetric unit is bound by hydrogen bonds.

Keywords: synthene, acyl-hydrazone, 3d transition metal complex, application

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Authors: S. Yessengabulov, A. Uyzbayeva

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Residential buildings fund of Kazakhstan was built in the Soviet time about 35-60 years ago without considering energy efficiency measures. Currently, most of these buildings are in a rundown condition and fail to meet the minimum of hygienic, sanitary and comfortable living requirements. The paper aims to examine the reports of recent building energy survey activities in the country and provide a possible solution for retrofitting existing housing stock built before 1989 which could be applicable for building envelope in cold climate. Methodology also includes two-dimensional modeling of possible practical solutions and further recommendations.

Keywords: energy audit, energy efficient buildings in Kazakhstan, retrofit, two-dimensional conduction heat transfer analysis

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Authors: Dammak Saida, Mbarek Sonia

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This paper aims to examine the impact of public interest commitment, the attitude towards independence enforcement, and organizational ethical culture on auditors' ethical behavior. It also tests the moderating effect of gender diversity on these relationships. The sample consisted of 100 Tunisian chartered accountants. An online survey was used to collect the data. Data analysis techniques used to test hypotheses The findings of this study provide practical implications for accounting professionals, regulators, and audit firms as they help understand auditors' beliefs and behaviors, which implies more effective mechanisms for improving their ethical values.

Keywords: public interest, independence, organizational culture, professional behavior, Tunisian auditors

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Authors: Andrey V. Timofeev

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An adaptive nonparametric method is proposed for stable real-time detection of seismoacoustic sources in multichannel C-OTDR systems with a significant number of channels. This method guarantees given upper boundaries for probabilities of Type I and Type II errors. Properties of the proposed method are rigorously proved. The results of practical applications of the proposed method in a real C-OTDR-system are presented in this report.

Keywords: guaranteed detection, multichannel monitoring systems, change point, interval estimation, adaptive detection

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Authors: S. Anastasiou, C. Nathanailides

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The purpose of this study is to examine the possible link between employee and customer satisfaction. The service provided by employees, help to build a good relationship with customers and can help at increasing their loyalty. Published data for job satisfaction and indicators of customer services were gathered from relevant published works which included data from five different countries. The reviewed data indicate a significant correlation between indicators of customer and employee satisfaction in the Banking sector. There was a significant correlation between the two parameters (Pearson correlation R2=0.52 P<0.05) The reviewed data provide evidence that there is some practical evidence which links these two parameters.

Keywords: job satisfaction, job performance, customer’ service, banks, human resources management

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Authors: D. M. Samartsev, A. G. Copping

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As with all industries, architects are using increasing amounts of automation within practice, with approaches such as generative design and use of AI becoming more commonplace. However, the discourse on the rate at which the architectural design process is being automated is often personal and lacking in objective figures and measurements. This results in confusion between people and barriers to effective discourse on the subject, in turn limiting the ability of architects, policy makers, and members of the public in making informed decisions in the area of design automation. This paper proposes the use of a framework to quantify the progress of automation within the design process. The use of a reductionist analysis of the design process allows it to be quantified in a manner that enables direct comparison across different times, as well as locations and projects. The methodology is informed by the design of this framework – taking on the aspects of a systematic review but compressed in time to allow for an initial set of data to verify the validity of the framework. The use of such a framework of quantification enables various practical uses such as predicting the future of the architectural industry with regards to which tasks will be automated, as well as making more informed decisions on the subject of automation on multiple levels ranging from individual decisions to policy making from governing bodies such as the RIBA. This is achieved by analyzing the design process as a generic task that needs to be performed, then using principles of work breakdown systems to split the task of designing an entire building into smaller tasks, which can then be recursively split further as required. Each task is then assigned a series of milestones that allow for the objective analysis of its automation progress. By combining these two approaches it is possible to create a data structure that describes how much various parts of the architectural design process are automated. The data gathered in the paper serves the dual purposes of providing the framework with validation, as well as giving insights into the current situation of automation within the architectural design process. The framework can be interrogated in many ways and preliminary analysis shows that almost 40% of the architectural design process has been automated in some practical fashion at the time of writing, with the rate at which progress is made slowly increasing over the years, with the majority of tasks in the design process reaching a new milestone in automation in less than 6 years. Additionally, a further 15% of the design process is currently being automated in some way, with various products in development but not yet released to the industry. Lastly, various limitations of the framework are examined in this paper as well as further areas of study.

Keywords: analysis, architecture, automation, design process, technology

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Authors: Liu Li, Kim Seng Lee, Li Lu

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The high-energy-density Li-rich layered materials are promising cathode materials for the next-generation high-performance lithium-ion batteries. The relatively low rate capability is one of the major problems that limit their practical application. In this work, Li-rich layered Li1.2Mn0.54Ni0.13Co0.13O2 cathode material synthesized by coprecipitation method is further modified by F doping or surface treatment to enhance its cycling stability as well as rate capability.

Keywords: Li-ion battery, Li-rich layered cathode material, phase transformation, cycling stability, rate capacility

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Authors: Wujian Han

Abstract:

In the process of human interaction and communication, speech act verbs are considered to be the most active component and the main means for information transmission, and are also taken as an indication of the structure of linguistic behavior. The theoretical value and practical significance of such everyday built-in metalanguage have long been recognized. This paper, which is part of a bigger study, is aimed to provide useful insights for a more precise and systematic application to speech act verbs translation between English and Chinese, especially with regard to the degree to which generic integrity is maintained in the practice of translation of legal documents. In this study, the corpus, i.e. Chinese legal texts and their English translations, English legal texts, ordinary Chinese texts, and ordinary English texts, serve as a testing ground for examining contrastively the usage of English and Chinese directive speech act verbs in legal genre. The scope of this paper is relatively wide and essentially covers all directive speech act verbs which are used in ordinary English and Chinese, such as order, command, request, prohibit, threat, advice, warn and permit. The researcher, by combining the corpus methodology with a contrastive perspective, explored a range of characteristics of English and Chinese directive speech act verbs including their semantic, syntactic and pragmatic features, and then contrasted them in a structured way. It has been found that there are similarities between English and Chinese directive speech act verbs in legal genre, such as similar semantic components between English speech act verbs and their translation equivalents in Chinese, formal and accurate usage of English and Chinese directive speech act verbs in legal contexts. But notable differences have been identified in areas of difference between their usage in the original Chinese and English legal texts such as valency patterns and frequency of occurrences. For example, the subjects of some directive speech act verbs are very frequently omitted in Chinese legal texts, but this is not the case in English legal texts. One of the practicable methods to achieve adequacy and conciseness in speech act verb translation from Chinese into English in legal genre is to repeat the subjects or the message with discrepancy, and vice versa. In addition, translation effects such as overuse and underuse of certain directive speech act verbs are also found in the translated English texts compared to the original English texts. Legal texts constitute a particularly valuable material for speech act verb study. Building up such a contrastive picture of the Chinese and English speech act verbs in legal language would yield results of value and interest to legal translators and students of language for legal purposes and have practical application to legal translation between English and Chinese.

Keywords: contrastive analysis, corpus-based, directive speech act verbs, legal texts, translation between English and Chinese

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Authors: Shabnam, Jagdeep Kumar

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Because of the impact of their greater surface area and smaller quantum sizes in comparison with other metal atoms or bulk metals, metal nanoparticles, such as those formed of gold, exhibit a variety of unusual chemical and physical properties. The size- and shape-dependent properties of gold nanoparticles (GNPs) are particularly notable. Metal nanoparticles have received a lot of attention due to their unique properties and exciting prospective uses in photonics, electronics, biological sensing, and imaging. The latest developments in GNP synthesis are discussed in this review. Green chemistry measures were used to assess the production of gold nanoparticles, with a focus on Process Mass Intensity (PMI). Based on these measurements, opportunities for improving synthetic approaches were found. With PMIs that were often in the thousands, solvent usage was found to be the main obstacle for nanoparticle synthesis, even ones that were otherwise considered to be environmentally friendly. Since ligated metal nanoparticles are the most industrially relevant but least environmentally friendly, their synthesis by arrested precipitation was chosen as the best chance for significant advances. Gold nanoparticles of small sizes and bio-stability are produced biochemically, and they are used in many biological applications.

Keywords: gold, nanoparticles, green synthesis, AuNP

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Authors: Shokofeh Ebrtahimi

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Let G be the chemical graph of a molecule. The matrix D = [dij ] is called the detour matrix of G, if dij is the length of longest path between atoms i and j. The sum of all entries above the main diagonal of D is called the detour index of G.Chemical graph theory is the topology branch of mathematical chemistry which applies graph theory to mathematical modelling of chemical phenomena.[1] The pioneers of the chemical graph theory are Alexandru Balaban, Ante Graovac, Ivan Gutman, Haruo Hosoya, Milan Randić and Nenad TrinajstićLet G be the chemical graph of a molecule. The matrix D = [dij ] is called the detour matrix of G, if dij is the length of longest path between atoms i and j. The sum of all entries above the main diagonal of D is called the detour index of G. In this paper, a new program for computing the detour index of molecular graphs of nanotubes by heptagons is determineded. Some Conjectures about detour index of Molecular graphs of nanotubes is included.

Keywords: chemical graph, detour matrix, Detour index, carbon nanotube

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Authors: K. Tejasri, K. Suvarna Vani, S. Prathyusha, S. Ramya

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Proteins are chained sequences of amino acids which are brought together by the peptide bonds. Many varying formations of the chains are possible due to multiple combinations of amino acids and rotation in numerous positions along the chain. Protein structure prediction is one of the crucial goals worked towards by the members of bioinformatics and theoretical chemistry backgrounds. Among the four different structure levels in proteins, we emphasize mainly the secondary level structure. Generally, the secondary protein basically comprises alpha-helix and beta-sheets. Multi-class classification problem of data with disparity is truly a challenge to overcome and has to be addressed for the beta strands. Imbalanced data distribution constitutes a couple of the classes of data having very limited training samples collated with other classes. The secondary structure data is extracted from the protein primary sequence, and the beta-strands are predicted using suitable machine learning algorithms.

Keywords: proteins, secondary structure elements, beta-sheets, beta-strands, alpha-helices, machine learning algorithms

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Authors: Zainab D. Abd Ali, Thamir H. Khalaf

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In this paper, the characteristics of electric discharge in gap between two (parallel-plate) dielectric plates are studies, the gap filled with Argon gas in atm pressure at ambient temperature, the thickness of gap typically less than 1 mm and dielectric may be up 10 cm in diameter. One of dielectric plates a sinusoidal voltage is applied with Rf frequency, the other plates is electrically grounded. The simulation in this work depending on Boltzmann equation solver in first few moments, fluid model and plasma chemistry, in one dimensional modeling. This modeling have insight into characteristics of Dielectric Barrier Discharge through studying properties of breakdown of gas, electric field, electric potential, and calculating electron density, mean electron energy, electron current density ,ion current density, total plasma current density. The investigation also include: 1. The influence of change in thickness of gap between two plates if we doubled or reduced gap to half. 2. The effect of thickness of dielectric plates. 3. The influence of change in type and properties of dielectric material (gass, silicon, Teflon).

Keywords: computational diagnostics, Boltzmann equation, electric discharge, electron density

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

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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: D. Zujur, J. Moret, D. Rodriguez, L. Cruz, J. Lira, L. Gil, E. Dominguez, J. F. Alvarez-Barreto

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In this work, chitosan (CH) has been used to produce a novel coating for Ti6Al4V, the most widely used alloy in orthopedic implants, so as to improve the biological tissue response at the metallic surface. The Ti6Al4V surface was sandblasted with alumina particles and observed by SEM. Chitosan was chemically modified, via crodiimide chemistry, with lactobionic and 4-azidebenzoic acid to make it soluble at physiological pH and photo-crosslinkable, respectively. The reaction was verified by FTIR, NMR, and UV/vis spectroscopy. Ti6Al4V surfaces were coated with solutions of the modified CH and exposed to UV light, causing the polymer crosslinking, and formation of a hydrogel on the surface. The crosslinking reaction was monitored by FTIR at different exposure times. Coating morphology was observed by SEM. The coating´s cytocompatibility was determined in vitro through the culture of rat bone marrow´s mesenchymal stem cells, using an MTT assay. The results show that the developed coating is cytocompatible, easy to apply and could be used for further studies in the encapsulation of bioactive molecules to improve osteogenic potential at the tissue-implant interface.

Keywords: chitosan, photo-crosslinking, Ti6Al4V, bioactive coating, hydrogel

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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: Michael Rudolph, Evans Muchesa, Katiya Yassim, Venkatesha Prasad

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Input-intensive production systems characterise industrial agriculture as an unsustainable means to address food and nutrition security and sustainable livelihoods. There is extensive empirical evidence that supports the diversification and reorientation of industrial agriculture and that incorporates ecological practices viewed as essential for achieving balanced and productive farming systems. An agroecological farming system is a viable alternative approach that can improve food production, especially for the most vulnerable communities and households. Furthermore, substantial proof and supporting evidence show that such a system holds the key to increasing dietary diversity at the local level and reducing the multiple health and environmental risks stemming from industrial agriculture. This paper, therefore, aims to demonstrate the benefits of the agroecology food system through an evidenced-based approach that shows how the broader agricultural network structures can play a meaningful role, particularly for impoverished households in today’s reality. The methodology is centered on a structured literature review that analyses urban agriculture, agroecology, and food insecurity. Notably, ground-truthing, practical experiences, and field observation of agroecological farming were deployed. This paper places particular emphasis on the practical application of the agroecological approach in urban and peri-urban settings. Several evaluation reports on local and provincial initiatives clearly show that very few households engage in food gardens and urban agriculture. These households do not make use of their backyards or nearby open spaces for a number of reasons, such as stringent city by-laws, restricted access to land, little or no knowledge of innovative or alternative farming practices, and a general lack of interest. Furthermore, limited resources such as water and energy and lack of capacity building and training implementation are additional constraints that are hampering small scale food gardens and farms in other settings. The Agroecology systems approach is viewed as one of the key solutions to tackling these problems.

Keywords: agroecology, water-energy-food nexus, sutainable development goals, social, environmental and economc impact

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Authors: Yskak Nabi, Onolkan Umankulova, Ilyas Seitov

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Tempus project about “Central Asian network for quality assurance – CANQA” had been implemented in 2009-2012. As the result of the project, two accreditation agencies were established: the agency for quality assurance in the field of education, “EdNet” in Kyrgyzstan, center of progressive technologies in Tajikistan. The importance of the research studies of the project is supported by the idea that the creation of Central-Asian network for quality assurance in education is still relevant, and results of the International forum “Global in regional: Kazakhstan in Bologna process and EU projects,” that was held in Nur-Sultan in October 2020, proves this. At the same time, the previous experience of the partnership between accreditation agencies of Central Asia shows that recommendations elaborated within the CANQA project were not theoretically justified. But there are a number of facts and arguments that prove the practical appliance of these recommendations. In this respect, joint activities of accreditation agencies of Kyrgyzstan and Kazakhstan are representative. For example, independent Kazakh agency of accreditation and rating successfully conducts accreditation of Kyrgyz universities; based on the memorandum about joint activity between the agency for quality assurance in the field of education “EdNet” (Kyrgyzstan) and Astana accreditation agency (Kazakhstan), the last one provides its experts for accreditation procedures in EdNet. Exchange of experience among the agencies shows an effective approach towards adaptation of European standards to the reality of education systems of Central Asia with consideration of not only a legal framework but also from the point of European practices view. Therefore, the relevance of the research is identified as there is a practical partnership between accreditation agencies of Central Asian countries, but the absence of theoretical justification of integrational processes in the accreditation field. As a result, the following hypothesis was put forward: “if to develop theoretical aspects for harmonization of accreditation standards, then integrational processes would be improved since the implementation of Bologna process principles would be supported with wider possibilities, and particularly, students and academic mobility would be improved.” Indeed, for example, in Kazakhstan, the total share of foreign students was 5,04% in 2020, and most of them are coming from Kyrgyzstan, Tajikistan, and Uzbekistan, and if integrational processes will be improved, then this share can increase.

Keywords: accreditation standards in education, Central Asian countries, pedagogical theory, model

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Authors: Ava Dodd, Jonathan Adams

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The purpose of this study is to explore the characteristics of developing a machine learning application using synthetic data. The study is structured to develop the application for the purpose of deploying the computer vision model. The findings discuss the realities of attempting to develop a computer vision model for practical purpose, and detail the processes, tools, and techniques that were used to meet accuracy requirements. The research reveals that synthetic data represents another variable that can be adjusted to improve the performance of a computer vision model. Further, a suite of tools and tuning recommendations are provided.

Keywords: computer vision, machine learning, synthetic data, YOLOv4

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Authors: Olga Shvetsova

Abstract:

The research paper contains the different issues of competence management in innovation companies. The theoretical bases of human resources management and practical issues of innovative enterprises’ competitiveness are considered. The research is focused on the modern innovative enterprise management problems; it focuses on the effective management of the personnel of innovative enterprises on the basis of competence approach. The concept of core competence approach is discussed. The point of view, that the key competences of the company create the competitive advantages, support strategy development and protect business from external negative factors is considered. The used methodology is background research.

Keywords: competence model, competitiveness, innovation management, implementation

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Authors: Tadesse Kebede Dabsu

Abstract:

Insect pest is one the major limiting factor for sustainable food production. To overtake insect pest problem, since Second World War, producers have used excessive insecticide for insect pest management. However, in the era of 21st Century, the excessive use of insecticide caused insect resistant, insecticide bioaccumulation, insecticide hazard to environment, human health problem, and the like. Due to these problems, research efforts have been focused on the development of environmental free sustainable insect pest management method. To minimize all above mentioned risk utilizing of biological control such as entomopathogenicmicroorganism include bacteria, virus, fungus, and their productsare the best option for suppress insect population below certain density level. The objective of this review was to review the updated available studies and recent developments on the entomopathogenic bacteria (EPB) as biological control of insect pest and challenge of using them for control of insect pest. EPB’s mechanisms of insecticidal activities, type, taxonomy, and history are included in this paper body. EPB has been successfully used for the suppression of populations of insect pests. Controlling of harmful insect by entomopathogenic bacteria is an effective, low bioaccumulation in environment and food, very specific, reduce resistance risk in insect pest, economically and sustainable method of major insect pest management method. Identified and reported as potential major common type of entomopathogenic bacteria include Bacillus thuringiensis, Photorhabdus sp., Xenorhabdus spp.Walbachiaspp, Actinomycetesspp.etc. These bacteria being enter into insect body through natural opening or by vector release toxin protein inside of insect and disrupt the cell’s content cause natural mortality under natural condition. As per reported by different scientists, insect orders like Lepidoptera, Hemiptera, Hymenoptera, Coleoptera, and Dipterahave been successful controlled by entomopathogenic bacteria. As per coming across in different scientific research journals, much of the work was emphasised on Bacillus thuringiensisbsp. Therefore, for commercial production like Bacillus thuringiensi, detail research should be done on other bacteria species. The efficacy and practical application of EPB are restricted to some crops and greenhouse area, but their field application at farmers’ level very less. So still much work needs to be done to the practical application of the EPB at widely application. Their efficacy, pathogenicity, and host range test should be tested under environmental condition.

Keywords: insect pest, entomopathogenic bacteria, biological control, agent

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Authors: Pin-Ju Juan, Peng-Yu Juan, Yi-Shan Chen

Abstract:

The main purpose of this paper is to present a fuzzy Analytic Network Process (ANP) model for the hostel organizational performance selection. In this article, we created 39 criteria for selecting hostel organizational performance acquired from literature's review and experts method practical investigations, and the methods of fuzzy analytic network process are used to consolidate decision-makers’ assessments about criteria weightings. Finally, we selected organizational performance of a hostel in Taiwan to determine the effectiveness of the proposed evaluation model in this paper.

Keywords: Fuzzy ANP, hostel, organizational performance, strategy management

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Authors: Anupam Bhatia

Abstract:

Upon reviewing the literature and the pragmatic work done in the field of E- textiles, it is observed that the applications of wearable technologies have found a steady growth in the field of military, medical, industrial, sports; whereas fashion is at a loss to know how to treat this technology and bring it to market. The purpose of this paper is to understand the practical issues of integration of electronics in garments; cutting patterns for mass production, maintaining the basic properties of textiles and daily maintenance of garments that hinder the wide adoption of interactive fabric technology within Fashion and leisure wear. To understand the practical hindrances an experimental and laboratory approach is taken. “Techno Meets Fashion” has been an interactive fashion project where sensor technologies have been embedded with textiles that result in set of ensembles that are light emitting garments, sound sensing garments, proximity garments, shape memory garments etc. Smart textiles, especially in the form of textile interfaces, are drastically underused in fashion and other lifestyle product design. Clothing and some other textile products must be washable, which subjects to the interactive elements to water and chemical immersion, physical stress, and extreme temperature. The current state of the art tends to be too fragile for this treatment. The process for mass producing traditional textiles becomes difficult in interactive textiles. As cutting patterns from larger rolls of cloth and sewing them together to make garments breaks and reforms electronic connections in an uncontrolled manner. Because of this, interactive fabric elements are integrated by hand into textiles produced by standard methods. The Arduino has surely made embedding electronics into textiles much easier than before; even then electronics are not integral to the daily wear garments. Soft and flexible interfaces of MEMS (micro sensors and Micro actuators) can be an option to make this possible by blending electronics within E-textiles in a way that’s seamless and still retains functions of the circuits as well as the garment. Smart clothes, which offer simultaneously a challenging design and utility value, can be only mass produced if the demands of the body are taken care of i.e. protection, anthropometry, ergonomics of human movement, thermo- physiological regulation.

Keywords: ambient intelligence, proximity sensors, shape memory materials, sound sensing garments, wearable technology

Procedia PDF Downloads 384

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: Abu Hashan Md Mashud, M. Sharif Uddin, Aminur Rahman Khan

Abstract:

In this paper, we formulate a new problem as a linear programming and Integer Programming problem and maximize profit within the limited budget and limited resources based on the construction of a tea garden problem. It describes a new idea about how to optimize profit and focuses on the practical aspects of modeling and the challenges of providing a solution to a complex real life problem. Finally, a comparative study is carried out among Graphical method, Simplex method and Branch and bound method.

Keywords: integer programming, tea garden, graphical method, simplex method, branch and bound method

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Authors: Katharina Buttenberg

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Customer and brand-oriented capabilities have been identified as key influencing capabilities for business performance. Especially in the early years of the firm, it is crucial to develop and consciously manage these capabilities. In this paper, the results of a quantitative analysis, investigating the causal relationship between customer- and brand-oriented (marketing) capabilities and business performance will be presented. The research displays the dependencies between the constructs and will provide practical implications for young firms in the acquisition and management of these capabilities.

Keywords: brand-oriented capabilities, customer-oriented capabilities, entrepreneurship, resource-based theory, young firms

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Authors: Geetanjali Panda, Suvrakanti Chakraborty

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In this paper, Newton-like descent methods are proposed for unconstrained optimization problems, which use q-derivatives of the gradient of an objective function. First, a local scheme is developed with alternative sufficient optimality condition, and then the method is extended to a global scheme. Moreover, a variant of practical Newton scheme is also developed introducing a real sequence. Global convergence of these schemes is proved under some mild conditions. Numerical experiments and graphical illustrations are provided. Finally, the performance profiles on a test set show that the proposed schemes are competitive to the existing first-order schemes for optimization problems.

Keywords: Descent algorithm, line search method, q calculus, Quasi Newton method

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Authors: Palwinder Singh, Munish Sandhir, Tejinder Singh

Abstract:

The ordinary differential equations (ODE) represent a natural framework for mathematical modeling of many real-life situations in the field of engineering, control systems, physics, chemistry and astronomy etc. Such type of differential equations can be solved by analytical methods or by numerical methods. If the solution is calculated using analytical methods, it is done through calculus theories, and thus requires a longer time to solve. In this paper, we compare the numerical accuracy of the solutions given by the three main types of one-step initial value solvers: Taylor’s Series Method, Euler’s Method and Runge-Kutta Fourth Order Method (RK4). The comparison of accuracy is obtained through comparing the solutions of ordinary differential equation given by these three methods. Furthermore, to verify the accuracy; we compare these numerical solutions with the exact solutions.

Keywords: Ordinary differential equations (ODE), Taylor’s Series Method, Euler’s Method, Runge-Kutta Fourth Order Method

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Authors: Sema Şenoğlu, Sevgi Karakuş

Abstract:

Hydrazone scaffold is important to design new drug groups and is found to possess numerous uses in pharmaceutical chemistry. Besides, hydrazone derivatives are also known for biological activities such as anticancer, antimicrobial, antiviral, and antifungal. Hydrazone derivatives are promising anticancer agents because they inhibit cancer proliferation and induce apoptosis. Human carbonic anhydrase IX has a high potential to be an antiproliferative drug target, and targeting this protein is also important for obtaining potential anticancer inhibitors. The protein construct was retrieved as a PDB file from the RCSB protein database. This binding interaction of proteins and ligands was performed using Discovery Studio Visualizer. In vitro inhibitory activity of hydrazone derivatives was tested against enzyme carbonic anhydrase IX on the PyRx programme. Most of these molecules showed remarkable human carbonic anhydrase IX inhibitory activity compared to the acetazolamide. As a result, these compounds appear to be a potential target in drug design against human carbonic anhydrase IX.

Keywords: cancer, carbonic anhydrase IX enzyme, docking, hydrazone

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Authors: Igor B. Sivaev

Abstract:

Design of molecular machines is an extraordinary growing and very important area of research that it was recognized by awarding Sauvage, Stoddart and Feringa the Nobel Prize in Chemistry in 2016 'for the design and synthesis of molecular machines'. Based on the type of motion being performed, molecular machines can be divided into two main types: molecular motors and molecular switches. Molecular switches are molecules or supramolecular complexes having bistability, i.e., the ability to exist in two or more stable forms, among which may be reversible transitions under external influence (heating, lighting, changing the medium acidity, the action of chemicals, exposure to magnetic or electric field). Molecular switches are the main structural element of any molecular electronics devices. Therefore, the design and the study of molecules and supramolecular systems capable of performing mechanical movement is an important and urgent problem of modern chemistry. There is growing interest in molecular switches and other devices of molecular electronics based on transition metal complexes; therefore choice of suitable stable organometallic unit is of great importance. An example of such unit is bis(dicarbollide) complexes of transition metals [3,3’-M(1,2-C₂B₉H₁₁)₂]ⁿ⁻. The control on the ligand rotation in such complexes can be reached by introducing substituents which could provide stabilization of certain rotamers due to specific interactions between the ligands, on the one hand, and which can participate as Lewis bases in complex formation with external metals resulting in a change in the rotation angle of the ligands, on the other hand. A series of isomeric methyl sulfide derivatives of cobalt bis(dicarbollide) complexes containing methyl sulfide substituents at boron atoms in different positions of the pentagonal face of the dicarbollide ligands [8,8’-(MeS)₂-3,3’-Co(1,2-C₂B₉H₁₀)₂]⁻, rac-[4,4’-(MeS)₂-3,3’-Co(1,2-C₂B₉H₁₀)₂]⁻ and meso-[4,7’-(MeS)₂-3,3’-Co(1,2-C₂B₉H₁₀)₂]⁻ were synthesized by the reaction of CoCl₂ with the corresponding methyl sulfide carborane derivatives [10-MeS-7,8-C₂B₉H₁₁)₂]⁻ and [10-MeS-7,8-C₂B₉H₁₁)₂]⁻. In the case of asymmetrically substituted cobalt bis(dicarbollide) complexes the corresponding rac- and meso-isomers were successfully separated by column chromatography as the tetrabutylammonium salts. The compounds obtained were studied by the methods of ¹H, ¹³C, and ¹¹B NMR spectroscopy, single crystal X-ray diffraction, cyclic voltammetry, controlled potential coulometry and quantum chemical calculations. It was found that in the solid state, the transoid- and gauche-conformations of the 8,8’- and 4,4’-isomers are stabilized by four intramolecular CH···S(Me)B hydrogen bonds each one (2.683-2.712 Å and 2.709-2.752 Å, respectively), whereas gauche-conformation of the 4,7’-isomer is stabilized by two intramolecular CH···S hydrogen bonds (2.699-2.711 Å). The existence of the intramolecular CH·S(Me)B hydrogen bonding in solutions was supported by the 1H NMR spectroscopy. These data are in a good agreement with results of the quantum chemical calculations. The corresponding iron and nickel complexes were synthesized as well. The reaction of the methyl sulfide derivatives of cobalt bis(dicarbollide) with various labile transition metal complexes results in rupture of intramolecular hydrogen bonds and complexation of the methyl sulfide groups with external metal. This results in stabilization of other rotational conformation of cobalt bis(dicarbollide) and can be used in design of molecular switches. This work was supported by the Russian Science Foundation (16-13-10331).

Keywords: molecular switches, NMR spectroscopy, single crystal X-ray diffraction, transition metal bis(dicarbollide) complexes, quantum chemical calculations

Procedia PDF Downloads 162

Authors: Rachel C. F. Sun

Abstract:

This study examined the predictive effects of moral competence, prosocial norms and positive behavior recognition on school misbehavior among Chinese junior secondary school students. Results of multiple regression analysis showed that students were more likely to misbehave in school when they had lower levels of moral competence and prosocial norms, and when they perceived their positive behavior being less likely recognized. Practical implications were discussed on how to guide students to make the right choices to behave appropriately in school. Implications for future research were also discussed.

Keywords: moral competence, positive behavior recognition, prosocial norms, school misbehavior

Procedia PDF Downloads 374