Search results for: CAP small molecules.

Authors: M. Maimunah, G.A. Froemming, H. Nawawi, M.I. Nafeeza, O. Effat, M.R. Rohayu Izanwati, M.S. Mohamed Saifulaman

Abstract:

Attachment of the circulating monocytes to the endothelium is the earliest detectable events during formation of atherosclerosis. The adhesion molecules, chemokines and matrix proteases genes were identified to be expressed in atherogenesis. Expressions of these genes may influence structural integrity of the luminal endothelium. The aim of this study is to relate changes in the ultrastructural morphology of the aortic luminal surface and gene expressions of the endothelial surface, chemokine and MMP-12 in normal and hypercholesterolemic rabbits. Luminal endothelial surface from rabbit aortic tissue was examined by scanning electron microscopy (SEM) using low vacuum mode to ascertain ultrastructural changes in development of atherosclerotic lesion. Gene expression of adhesion molecules, MCP-1 and MMP-12 were studied by Real-time PCR. Ultrastructural observations of the aortic luminal surface exhibited changes from normal regular smooth intact endothelium to irregular luminal surface including marked globular appearance and ruptures of the membrane layer. Real-time PCR demonstrated differentially expressed of studied genes in atherosclerotic tissues. The appearance of ultrastructural changes in aortic tissue of hypercholesterolemic rabbits is suggested to have relation with underlying changes of endothelial surface molecules, chemokine and MMP-12 gene expressions.

Keywords: Ultrastructure of luminal endothelial surface, Macrophage metalloelastase (MMP-12), Real-time PCR.

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Authors: A. Sokołowska

Abstract:

The study presents a brief and synthetic discussion of selected conclusions resulting from multidimensional and in-depth empirical studies. Its theoretical part presents the assumptions referring to social responsibility management from the perspective of the specific nature of small enterprise functioning, while the empirical part presents the selected dysfunctions and paradoxes in social responsibility management referring to this group of enterprises. The paper is summarized by a short list of the resulting recommendations.

Keywords: Small enterprise, social responsibility management, social responsibility of small enterprise.

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Authors: M. Al-hawari, H. AL–Yamani, B. Izwawa

Abstract:

Recognizing the increasing importance of using the Internet to conduct business, this paper looks at some related matters associated with small businesses making a decision of whether or not to have a Website and go online. Small businesses in Saudi Arabia struggle to have this decision. For organizations, to fully go online, conduct business and provide online information services, they need to connect their database to the Web. Some issues related to doing that might be beyond the capabilities of most small businesses in Saudi Arabia, such as Website management, technical issues and security concerns. Here we focus on a small business firm in Saudi Arabia (Case Study), discussing the issues related to going online decision and the firm's options of what to do and how to do it. The paper suggested some valuable solutions of connecting databases to the Web. It also discusses some of the important issues related to online information services and e-commerce, mainly Web hosting options and security issues.

Keywords: E-Commerce, Saudi Arabia, Small business, Webdatabase connection, Web hosting, World Wide Web (Web).

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Authors: L. Mahdavian, M. Raouf

Abstract:

Three dimensional nanostructure materials have attracted the attention of many researches because the possibility to apply them for near future devices in sensors, catalysis and energy related. Tin dioxide is the most used material for gas sensing because its three-dimensional nanostructures and properties are related to the large surface exposed to gas adsorption. We propose the use of branch SnO2 nanowhiskers in interaction with ethanol. All Sn atoms are symmetric. The total energy, potential energy and Kinetic energy calculated for interaction between SnO2 and ethanol in different distances and temperatures. The calculations achieved by methods of Langevin Dynamic and Mont Carlo simulation. The total energy increased with addition ethanol molecules and temperature so interactions between them are endothermic.

Keywords: Tin dioxide, nanowhisker, Ethanol, Langevin Dynamic and Mont Carlo Simulation.

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Authors: R. Sadeghzadegan, S. A. Naeini, A. Mirzaii

Abstract:

In this article, the results of a series of carefully conducted laboratory test program were represented to determine the small strain shear modulus of sand mixed with a range of kaolinite including zero to 30%. This was experimentally achieved using a triaxial cell equipped with bender element. Results indicate that small shear modulus tends to increase, while clay content decreases and effective confining pressure increases. The exponent of stress in the power model regression analysis was not sensitive to the amount of clay content for all sand clay mixtures, while coefficient A was directly affected by change in clay content.

Keywords: Small shear modulus, bender element test, plastic fines, sand.

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Authors: Mazhar B. Tayel, Amr H. Yassin

Abstract:

A proposed small-signal model parameters for a pseudomorphic high electron mobility transistor (PHEMT) is presented. Both extrinsic and intrinsic circuit elements of a smallsignal model are determined using genetic algorithm (GA) as a stochastic global search and optimization tool. The parameters extraction of the small-signal model is performed on 200-μm gate width AlGaAs/InGaAs PHEMT. The equivalent circuit elements for a proposed 18 elements model are determined directly from the measured S- parameters. The GA is used to extract the parameters of the proposed small-signal model from 0.5 up to 18 GHz.

Keywords: PHEMT, Genetic Algorithms, small signal modeling, optimization.

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Authors: Myunghoun Jang

Abstract:

A survey of small-size contractors in Jeju was conducted to investigate college graduate's computer-aided design (CAD) competence. Most of small-size contractors use CAD software to review and update drawings submitted from an architect. This research analyzed the curriculum of the architectural engineering in several national universities. The CAD classes have 4 or 6 hours per week and use AutoCAD primarily. This paper proposes that a CAD class needs 6 hours per week, 2D drawing is the main theme in the curriculum, and exercises to make 3D models are also included in the CAD class. An improved method, for example Internet cafe and real time feedbacks using smartphones, to evaluate the reports and exercise results is necessary.

Keywords: Computer-aided design, CAD education, education improvement, small-size contractor.

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Authors: Rade M. Ciric, Nikola L. J. Rajakovic

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This paper presents a curriculum of the subject small power plants and renewable energy sources, dealing with the concept of distributed generation, renewable energy sources, hydropower, wind farms, geothermal power plants, cogeneration plants, biogas plants of agriculture and animal origin, solar power and fuel cells. The course is taught the manner of connecting small power plants to the grid, the impact of small generators on the distribution system, as well as economic, environmental and legal aspects of operation of distributed generators.

Keywords: Distributed generation, renewable energy sources, techno-economic analysis, energy policy, curriculum.

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Authors: K. Massila, R. D. Stein, S. M. Suhaizan, A. A. Azlianor

Abstract:

A number of mass spectrometry applications are already available as web-based and windows-based systems to calculate isotope pattern and to display the mass spectrum based on the specific molecular formula besides providing necessary information. These applications were evaluated and compared with our new alternative application called Theoretical Isotope Generator (TIG) in terms of its functionality and features provided to prove this new application is working better and performing well. TIG provides extra features than others, complete with several functionality such as drawing, normalizing and zooming the generated graph that convey with the molecular information in a number of formats by providing the details of the calculation and molecules. Thus, any chemist, students, lecturers and researchers from anywhere could use TIG to gain related information on molecules and their relative intensity.

Keywords: Isotope pattern calculator, mass number, massspectrum, relative intensity.

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Authors: Ana Paula Monte, Christiane Fontenete

Abstract:

As current business environment is demanding a constant adaptation of companies, the planning and strategic management should be an ongoing and natural process in all kind of organizations. The use of management and monitoring strategic performance tools such as the Balanced Scorecard (BSC) have been popular; even to Small and Medium-sized Enterprises. This paper aims to investigate whether the BSC is being used in monitoring the performance of small businesses, particularly in small fuel retailers companies, which are competing in co-branding; and if not, it aims to identify its strategic orientation in order to recommend a possible strategy map for those managers that are willing to adopt this model as an alternative to traditional ones for organizational performance evaluation, which often focus only on evaluation of the organizational financial performance.

Keywords: Balanced Scorecard, Performance Management and Evaluation, SMEs, Strategy Maps

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Authors: Dionisios Panagiotaras, Elias Stathatos, Dimitrios Papoulis

Abstract:

 Sol-gel method has been used to fabricate nanocomposite films on glass substrates composed halloysite clay mineral and nanocrystalline TiO2. The methodology for the synthesis involves a simple chemistry method utilized nonionic surfactant molecule as pore directing agent along with the acetic acid-based solgel route with the absence of water molecules. The thermal treatment of composite films at 450oC ensures elimination of organic material and lead to the formation of TiO2 nanoparticles onto the surface of the halloysite nanotubes. Microscopy techniques and porosimetry methods used in order to delineate the structural characteristics of the materials. The nanocomposite films produced have no cracks and active anatase crystal phase with small crystallite size were deposited on halloysite nanotubes. The photocatalytic properties for the new materials were examined for the decomposition of the Basic Blue 41 azo dye in solution. These, nanotechnology based composite films show high efficiency for dye’s discoloration in spite of different halloysite quantities and small amount of halloysite/TiO2 catalyst immobilized onto glass substrates. Moreover, we examined the modification of the halloysite/TiO2 films with silver particles in order to improve the photocatalytic properties of the films. Indeed, the presence of silver nanoparticles enhances the discoloration rate of the Basic Blue 41 compared to the efficiencies obtained for unmodified films.

Keywords: Clay mineral, nanotubular Halloysite, Photocatalysis, Titanium Dioxide, Silver modification.

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Authors: E. Rak

Abstract:

The aim of the paper is to identify some of the specific characteristics of employee development, as observed in the practice of small enterprises in Poland. Results suggest that a sizeable percentage of employers are not interested in improving the development of their employee base. This aspect is often perceived as insignificant. In addition, many employers have no theoretical or practical knowledge of employee development methods. Lack of sufficient financial support is reported as third on the list of the most important barriers to employee development. Employees, on the other hand, typically offload the responsibility of initiating this type of activities onto the employer. Employee development plans are typically flexible and accommodating. The original value offered by this research comes in the form of a detailed characteristics of employee development in small enterprises, accompanied by identification of specificity of human resource development in Polish companies.

Keywords: Employee development specificity, human resources development, small businesses, trainings.

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Authors: Fazlollah Moosavinasab, Zhila Motamedi

Abstract:

An experiment was conducted to study the effects of different types of probiotic on Sucrase enzyme activity of the small intestine mucosa in male broilers. The experimental design was arranged as randomized completely blocks in 4 × 2 factorial arrangement of treatment. 180 male broilers of Ross 308 commercial hybrid were designated into 4 groups. Three replicates of 15 birds were assigned to each treatment. Control treatments (diet contained no probiotic) were fed according to the NRC as base diet and three treatment groups were fed from the same diet plus three different types of probiotics. Birds were slaughtered after 21 and 42 days and different segments of small intestine (at 1,10,30,50,70 and 90% of total length the small intestine) were taken from each replicates (N=2) Sucrase enzyme activities were measured and recorded. Obtained data were analyzed by Spss (P<0.05). In three treatment groups, probiotic had no significant effect on sucrase activity in different ages and segments of small intestine (P<0.05). These data suggested that probiotics administration had no significant effect on treatments comparing to the control group.

Keywords: Broiler, Chicks, Probiotics, Small Intestine, Sucrase

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Authors: Yun Zhang, Zhu Wang

Abstract:

Renewing ancient residential areas is an integral part of the sustainable development of modern cities. Compared with a metropolis, the old areas of small and medium-sized cities is more complicated to update, as the spatial form is more fragmented. In this context, the author takes as the research object, the ancient town of Changshu City, which is a small city representative in China with a history of more than 1,200 years. Through the analysis of urban research and update projects, the spatial evolution characteristics and renewal strategies of small ancient urban settlements are studied. On this basis, it is proposed to protect the residential area from the perspective of integrity and sustainability, strengthen the core public part, control the district building, and reshape the important interface. Renewing small and medium-sized urban areas should respect the rhythm of their own urban development and gradually complete the update, not blindly copying the experience of large cities.

Keywords: Ancient residential area, Changshu, city renewal strategy, small and medium-sized cities.

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Authors: Tugrul Oktay, Mehmet Konar, Mustafa Soylak, Firat Sal, Murat Onay, Orhan Kizilkaya

Abstract:

In this paper, autonomous performance of a small manufactured unmanned helicopter is tried to be increased. For this purpose, a small unmanned helicopter is manufactured in Erciyes University, Faculty of Aeronautics and Astronautics. It is called as ZANKA-Heli-I. For performance maximization, autopilot parameters are determined via minimizing a cost function consisting of flight performance parameters such as settling time, rise time, overshoot during trajectory tracking. For this purpose, a stochastic optimization method named as simultaneous perturbation stochastic approximation is benefited. Using this approach, considerable autonomous performance increase (around %23) is obtained.

Keywords: Small helicopters, hierarchical control, stochastic optimization, autonomous performance maximization, autopilots.

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Authors: Yina F. Muñoz, Alexander Paz, Hanns De La Fuente-Mella, Joaquin V. Fariña, Guilherme M. Sales

Abstract:

The primary approach for estimating bridge deterioration uses Markov-chain models and regression analysis. Traditional Markov models have problems in estimating the required transition probabilities when a small sample size is used. Often, reliable bridge data have not been taken over large periods, thus large data sets may not be available. This study presents an important change to the traditional approach by using the Small Data Method to estimate transition probabilities. The results illustrate that the Small Data Method and traditional approach both provide similar estimates; however, the former method provides results that are more conservative. That is, Small Data Method provided slightly lower than expected bridge condition ratings compared with the traditional approach. Considering that bridges are critical infrastructures, the Small Data Method, which uses more information and provides more conservative estimates, may be more appropriate when the available sample size is small. In addition, regression analysis was used to calculate bridge deterioration. Condition ratings were determined for bridge groups, and the best regression model was selected for each group. The results obtained were very similar to those obtained when using Markov chains; however, it is desirable to use more data for better results.

Keywords: Concrete bridges, deterioration, Markov chains, probability matrix.

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Authors: A. Lovascio, A. D’Orazio, V. Centonze

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From several years till now the aerospace industry is developing more and more small satellites for Low-Earth Orbit (LEO) missions. Such satellites have a low cost of making and launching since they have a size and weight smaller than other types of satellites. However, because of size limitations, small satellites need integrated electronic equipment based on digital logic. Moreover, the LEOs require telecommunication modules with high throughput to transmit to earth a big amount of data in a short time. In order to meet such requirements, in this paper we propose a Telemetry, Tracking & Command module optimized through the use of the Commercial Off-The-Shelf components. The proposed approach exploits the major flexibility offered by these components in reducing costs and optimizing the performance. The method has been applied in detail for the design of the front-end receiver, which has a low noise figure (1.5 dB) and DC power consumption (smaller than 2 W). Such a performance is particularly attractive since it allows fulfilling the energy budget stringent constraints that are typical for LEO small platforms.

Keywords: COTS, small satellites, sub-sampling, TT&C.

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Authors: Parvinder Singh Sandhu, Sumeet Kaur Sehra, Karmjit Kaur

Abstract:

Phylogenetic tree is a graphical representation of the evolutionary relationship among three or more genes or organisms. These trees show relatedness of data sets, species or genes divergence time and nature of their common ancestors. Quality of a phylogenetic tree requires parsimony criterion. Various approaches have been proposed for constructing most parsimonious trees. This paper is concerned about calculating and optimizing the changes of state that are needed called Small Parsimony Algorithms. This paper has proposed enhanced small parsimony algorithm to give better score based on number of evolutionary changes needed to produce the observed sequence changes tree and also give the ancestor of the given input.

Keywords: Phylogenetic Analysis, Small Parsimony, EnhancedFitch Algorithm, Enhanced Sakoff Algorithm.

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Authors: Mustapha Shitu Suleiman, Francis Neshamba, Nestor Valero-Silva

Abstract:

Small businesses are considered as engine of economic growth, contributing to employment generation, wealth creation, and poverty alleviation and food security in both developed and developing countries. Nigeria is facing many socio-economic problems and it is believed that by supporting small business development, as propellers of new ideas and more effective users of resources, often driven by individual creativity and innovation, Nigeria would be able to address some of its economic and social challenges, such as unemployment and economic diversification. Using secondary literature, this paper examines the role small businesses can play in the creation of jobs in North-West Nigeria to overcome issues of unemployment, which is the most devastating economic challenge facing the region. Most studies in this area have focused on Nigeria as a whole and only a few studies provide a regional focus, hence, this study will contribute to knowledge by filling this gap by concentrating on North-West Nigeria. It is hoped that with the present administration’s determination to improve the economy, small businesses would be used as vehicles for diversification of the economy away from crude oil to create jobs that would lead to a reduction in the country’s high unemployment level.

Keywords: Job creation, North-West Nigeria, small business, unemployment.

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Authors: Azam Bayat, Aref Khalkhali, Ali Reza Mahjoub

Abstract:

Healthy and viable herbal supplement were prepared from wheat by a green route. This organic biomaterial was named Nutrition Bio-shield Superfood (NBS). The NBS supplement had various vitamins, macro and micro molecules, and ingredients. In this study, 20 small Balb/C labile specimens were used in a weighing 30 ± 5 range. The samples were randomly divided into different groups, then the groups were divided into 5 groups. According to the results of this study, the mean number of white blood cells and neutrophil percentage in the experimental group receiving healthy and live dietary supplement showed a significant increase at the 5% probability level in all three groups received 50, 100 and 150 mg/ kg body weight of the mouse compared to the control group. In general, the dietary supplement increases the level of immunity.

Keywords: Healthy and live herbal supplement, biomaterial, immune system, enhancement.

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Authors: M. Aminu Sanda

Abstract:

This paper explores competencies that managers of small firms in Ghana use to enhance operational flexibility towards the attainment of higher productivity. This is because the requisite competence required of such managers to be effective performers continues to be a challenge. Data was collected from managers of three hundred small firms using a standardized self-completion questionnaire and analyzed using the Amos-based structural equation model approach. Findings from factor and confirmatory factor analyses showed that the only competence exhibited by managers toward effective performance is realistic practices evident at the workplace. It is concluded that a manager’s self-confidence and involvement in areas that he/she is good at, and his/her possession of skills that enables performance at high capacity are indications of the manger’s effectiveness. The study outcome provides a knowledge base helpful to policy-makers, especially in Ghana, in determining the requisite managerial competences required by small firm managers for effective performance.

Keywords: Managerial competence, small firm, effective performance, developing economy, Ghana.

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Authors: P. Thepnarintra, S. Nikorn

Abstract:

Agricultural machinery industry plays an important role in the industrial development especially the production industry of the country. There has been continuing development responding to the higher demand of the production. However, the problem in agricultural machinery production still exists. Thus, the purpose of this research is to investigate problems on fundamental factors of industry based on the entrepreneurs’ point of view. The focus was on the small and medium size industry receiving factory license type number 0660 from the Department of Industrial Works. The investigation was on the comparison between the management of the small and medium size agricultural industry in 3 provinces in the central region of Thailand. Population in this study consisted of 189 company managers or managing directors, of which 101 were from the small size and 88 were from the medium size industry. The data were analyzed to find percentage, arithmetic mean, and standard deviation with independent sample T-test at the statistical significance .05. The results showed that the small and medium size agricultural machinery manufacturers in the central region of Thailand reported high problems in every aspect. When compared the problems on basic factors in running the business, it was found that there was no statistically difference at .05 in managing of the small and medium size agricultural machinery manufacturers. However, there was a statistically significant difference between the small and medium size agricultural machinery manufacturers on the aspect of policy and services of the government. The problems reported by the small and medium size agricultural machinery manufacturers were the services on public tap water and the problem on politic and stability of the country.

Keywords: Agricultural machinery, manufacturers, problems, on running the business.

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Authors: Pavol Molnar, Martin Dolinsky

Abstract:

Paper deals with environmental metrics and assessment systems devoted to Small and Medium Sized Enterprises. Authors are presenting proposed assessment model which has an ability to discover current environmental strengths and weaknesses of Small and Middle Sized Enterprise. Suggested model has also an ambition to become a Sustainability Decision Tool. Model is able to identify "best environmental devision" in the company, and to quantify how this decision contributed into overall environmental improvement. Authors understand environmental improvements as environmental innovations (product, process and organizational). Suggested model is based on its own concept; however, authors are also utilizing already existing environmental assessment tools.

Keywords: Corporate Social Responsibility, (e)IMPACT model, Environmental metrics, , Small and Middle Sized Enterprises

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Authors: Behrouzinia P., Irani R. A., Saidi M.H.

Abstract:

In this paper, a one-dimensional numerical approach is used to study the effect of applying electrohydrodynamics on the temperature and species mass fraction profiles along the microcombustor. Premixed mixture is H2-Air with a multi-step chemistry (9 species and 19 reactions). In the micro-scale combustion because of the increasing ratio of area-to-volume, thermal and radical quenching mechanisms are important. Also, there is a significant heat loss from the combustor walls. By inserting a number of electrodes into micro-combustor and applying high voltage to them corona discharge occurs. This leads in moving of induced ions toward natural molecules and colliding with them. So this phenomenon causes the movement of the molecules and reattaches the flow to the walls. It increases the velocity near the walls that reduces the wall boundary layer. Consequently, applying electrohydrodynamics mechanism can enhance the temperature profile in the microcombustor. Ultimately, it prevents the flame quenching in microcombustor.

Keywords: micro-combustor, electrohydrodynamics, temperature profile, wall quenching

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Authors: Giacomo Barbieri

Abstract:

In soilless culture, the management of the nutrient solution is the most important aspect for crop growing. Fertigation dose, frequency and nutrient concentration must be planned with the objective of reaching an optimal crop growth by limiting the utilized resources and the associated costs. The definition of efficient fertigation strategies is a complex problem since fertigation requirements vary on the basis of different factors, and crops are sensitive to small variations on fertigation parameters. To the best of author knowledge, a small-scale test bench that is flexible for both nutrient solution preparation and precise irrigation is currently missing, limiting the investigations in standard practices for soilless culture. Starting from the analysis of the state of the art, this paper proposes a small-scale system that is potentially able to concurrently test different fertigation strategies. The system will be designed and implemented throughout a three year project started on August 2018. However, due to the importance of the topic within current challenges as food security and climate change, this work is spread considering that may inspire other universities and organizations.

Keywords: Soilless culture, fertigation, test bench, small-scale, automation.

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Authors: Khaoula Hidouri, Ali Benhmidene, Bechir Chouachi, Dhananjay R. Mishra, Ammar Houas

Abstract:

Activated carbon DSAC36-24 iy is adsorbent materials, characterized by a specific surface area of 548.13 m²g⁻¹. Their manufacture uses the natural raw materials like the nucleus of dates. In this study the treatment is done in two stages: A chemical treatment by H₃PO₄ followed by a physical treatment under nitrogen for 1 hour then under stream of CO₂ for 24 hours. A characterization of the various parameters was determined such as the measurement of the specific surface area, determination of pHPZC, bulk density, iodine value. The study of the adsorption of organic molecules (hydroquinone, paranitrophenol, 2,4-dinitrophenol, 2,4,6-trinitrophenol) indicates that the adsorption phenomena are essentially due to the van der Waals interaction. In the case of organic molecules carrying the polar substituents, the existence of hydrogen bonds is also proved by the donor-acceptor forces. The study of the pH effect was done with modeling by different models (Langmuir, Freundlich, Langmuir-Freundlich, Redlich-Peterson), a kinetic treatment is also followed by the application of Lagergren, Weber, Macky.

Keywords: DSAC36-24, organic molecule, adsoprtion ishoterms, adsorption kinetics.

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Authors: Kuhelee Chandel, Julia Åhlén, Stefan Seipel

Abstract:

This study evaluates the accuracy of Microsoft HoloLens (Version 1) for small-scale industrial activities, comparing its measurements to ground truth data from a Kuka Robotics arm. Two experiments were conducted to assess its position-tracking capabilities, revealing that the HoloLens device is effective for measuring the position of dynamic objects with small dimensions. However, its precision is affected by the velocity of the trajectory and its position within the device's field of view. While the HoloLens device may be suitable for small-scale tasks, its limitations for more complex and demanding applications requiring high precision and accuracy must be considered. The findings can guide the use of HoloLens devices in industrial applications and contribute to the development of more effective and reliable position-tracking systems.

Keywords: Augmented Reality, AR, Microsoft HoloLens, object tracking, industrial processes.

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Authors: E. Jomehzadeh, A.R. Saidi

Abstract:

In the present article, nonlinear vibration analysis of single layer graphene sheets is presented and the effect of small length scale is investigated. Using the Hamilton's principle, the three coupled nonlinear equations of motion are obtained based on the von Karman geometrical model and Eringen theory of nonlocal continuum. The solutions of Free nonlinear vibration, based on a one term mode shape, are found for both simply supported and clamped graphene sheets. A complete analysis of graphene sheets with movable as well as immovable in-plane conditions is also carried out. The results obtained herein are compared with those available in the literature for classical isotropic rectangular plates and excellent agreement is seen. Also, the nonlinear effects are presented as functions of geometric properties and small scale parameter.

Keywords: Small scale, Nonlinear vibration, Graphene sheet, Nonlocal continuum

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Authors: D. Toghraie, A. R. Azimian

Abstract:

In this paper, the Lennard -Jones potential is applied to molecules of liquid argon as well as its vapor and platinum as solid surface in order to perform a non-equilibrium molecular dynamics simulation to study the microscopic aspects of liquid-vapor-solid interactions. The channel is periodic in x and y directions and along z direction it is bounded by atomic walls. It was found that density of the liquids near the solid walls fluctuated greatly and that the structure was more like a solid than a liquid. This indicates that the interactions of solid and liquid molecules are very strong. The resultant surface tension, liquid density and vapor density are found to be well predicted when compared with the experimental data for argon. Liquid and vapor densities were found to depend on the cutoff radius which induces the use of P3M (particle-particle particle-mesh) method which was implemented for evaluation of force and surface tension.

Keywords: Lennard-Jones Potential, Molecular DynamicsSimulation, Periodic Boundary Conditions (PBC), Non-EquilibriumMolecular Dynamics (NEMD).

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Authors: Galina Mamardashvili, Nugzar Mamardashvili, Win Dehaen

Abstract:

The processes of complexation of the Zn-tetraarylporphyrins with eight 4-(4-(3,6-bis(t-butyl)carbazol-9-yl-phenyl)-1,2,3-triazole (ZnP1) and eight 4-(4-(3,6-di-tert-butyl-9-H-carbazol-9-yl)phenoxy)methyl)-2,4,6-trimethylphenyl (ZnP2)with the 1,10-diaza-4,7,13,18tetraoxabicyclo[8.5.5]eicosane (L1),1,10-diaza-4,7,13,16,21,24-hexaoxabicyclo[8.8.8]hexacosane (L2)and 1,10-diaza-5,6,14,15-dibenzo-4,7,13,16,21,24 hexaoxabicyclo[8.8.8] hexacosane (L3) were investigated by the method of spectrophotometric titration and ¹H NMR-spectroscopy. We determined the structures of the host-guest complexes, and their stability constants in toluene were calculated. It was found out that the ZnP1 interacts with the guest molecules L1, L2 with the formation of stable "nest" type complexes and does not form similar complexes with the L3 (presumably due to the fact that the L3 does not match the size of the porphyrin ZnP(1) cavity). On the other hand, the porphyrin ZnP2 binds all of the ligands L1-L3, however complexes thus formed are less stable than complexes ZnP1-L1, ZnP1-L2. In the report, we will also discuss the influence of the alkali cations additives on the stability of the complexes between the porphyrin ZnP1, ZnP2 hosts and guest molecules of the ligands L1-L3.

Keywords: Porphyrin, cryptand, cation, complex guest-host.

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