Search results for: metal ligand cooperation (MLC)
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 3431

Search results for: metal ligand cooperation (MLC)

2411 Academic Knowledge Transfer Units in the Western Balkans: Building Service Capacity and Shaping the Business Model

Authors: Andrea Bikfalvi, Josep Llach, Ferran Lazaro, Bojan Jovanovski

Abstract:

Due to the continuous need to foster university-business cooperation in both developed and developing countries, some higher education institutions face the challenge of designing, piloting, operating, and consolidating knowledge and technology transfer units. University-business cooperation has different maturity stages worldwide, with some higher education institutions excelling in these practices, but with lots of others that could be qualified as intermediate, or even some situated at the very beginning of their knowledge transfer adventure. These latter face the imminent necessity to formally create the technology transfer unit and to draw its roadmap. The complexity of this operation is due to various aspects that need to align and coordinate, including a major change in mission, vision, structure, priorities, and operations. Qualitative in approach, this study presents 5 case studies, consisting of higher education institutions located in the Western Balkans – 2 in Albania, 2 in Bosnia and Herzegovina, 1 in Montenegro- fully immersed in the entrepreneurial journey of creating their knowledge and technology transfer unit. The empirical evidence is developed in a pan-European project, illustratively called KnowHub (reconnecting universities and enterprises to unleash regional innovation and entrepreneurial activity), which is being implemented in three countries and has resulted in at least 15 pilot cooperation agreements between academia and business. Based on a peer-mentoring approach including more experimented and more mature technology transfer models of European partners located in Spain, Finland, and Austria, a series of initial lessons learned are already available. The findings show that each unit developed its tailor-made approach to engage with internal and external stakeholders, offer value to the academic staff, students, as well as business partners. The latest technology underpinning KnowHub services and institutional commitment are found to be key success factors. Although specific strategies and plans differ, they are based on a general strategy jointly developed and based on common tools and methods of strategic planning and business modelling. The main output consists of providing good practice for designing, piloting, and initial operations of units aiming to fully valorise knowledge and expertise available in academia. Policymakers can also find valuable hints on key aspects considered vital for initial operations. The value of this contribution is its focus on the intersection of three perspectives (service orientation, organisational innovation, business model) since previous research has only relied on a single topic or dual approaches, most frequently in the business context and less frequently in higher education.

Keywords: business model, capacity building, entrepreneurial education, knowledge transfer

Procedia PDF Downloads 138
2410 Current Issues of Cross-Border Enforcement

Authors: Gábor Kocsmárik

Abstract:

The topic of this is coercive measures against assets in which the factor of the procedure contains a foreign element. We speak of cross-border enforcement if the debtor or the property requesting enforcement or subject to enforcement is not located in the bordering country. Given that the jurisdiction of a country cannot extend beyond its borders, the cooperation of nations and the mutual recognition of their decisions are necessary to eliminate this. In addition, it is essential to create framework rules that are binding and enforceable for each country participating in the convention. During the study, some conventions between countries that are still in force will be presented, which can serve as a starting point for dealing with existing problems.

Keywords: law, execution, civil procedure law, international

Procedia PDF Downloads 31
2409 Printing Imperfections: Development of Buckling Patterns to Improve Strength of 3D Printed Steel Plated Elements

Authors: Ben Chater, Jingbang Pan, Mark Evernden, Jie Wang

Abstract:

Traditional structural steel manufacturing routes normally produce prismatic members with flat plate elements. In these members, plate instability in the lowest buckling mode often dominates failure. It is proposed in the current study to use a new technology of metal 3D printing to print steel-plated elements with predefined imperfection patterns that can lead to higher modes of failure with increased buckling resistances. To this end, a numerical modeling program is carried out to explore various combinations of predefined buckling waves with different amplitudes in stainless steel square hollow section stub columns. Their stiffness, strength, and material consumption against the traditional structural steel members with the same nominal dimensions are assessed. It is found that depending on the slenderness of the plate elements; it is possible for an ‘imperfect’ steel member to achieve up to a 30% increase in strength with just a 3% increase in the material consumption. The obtained results shed some light on the significant potential of the new metal 3D printing technology in achieving unprecedented material efficiency and economical design in the future steel construction industry.

Keywords: 3D printing, additive manufacturing, buckling resistance, steel plate buckling, structural optimisation

Procedia PDF Downloads 140
2408 The Environmental Effects of Amalgam Tooth Fillings

Authors: Abdulsalam I. Rafida, Abdulhmid M. Alkout, Abdultif M. Alroba

Abstract:

This study investigates the heavy metal content in the saliva of persons with amalgam tooth fillings. For this purpose, samples of saliva have been collected based on two factors i.e. the number of amalgam fillings in the mouth (one, two or three fillings), and the time factor i.e. the time since the fillings have been in place (less than a year and more than a year). Samples of saliva have also been collected from persons with no amalgam tooth fillings for control. The samples that have been collected so far, have been examined for the basic heavy metal content featuring amalgam, which include mercury (Hg) and silver (Ag). However, all the above mentioned elements have been detected in the samples of saliva of the persons with amalgam tooth fillings, though with varying amounts depending on the number of fillings. Thus, for persons with only one filling the average quantities were found to be 0.00061 ppm and 0.033 ppm for Hg and Ag respectively. On the other hand for persons with two fillings the average quantities were found to be 0.0012 ppm and 0.029 ppm for each of the two elements respectively. However, in order to understand the chemical reactions associated with amalgam tooth fillings in the mouth, the material have been treated outside the mouth using some nutrient media. Those media included drinking water, fizzy drinks and hot tea. All three media have been found to contain the three elements after amalgam treatment. Yet, the fizzy drink medium was found to contain the highest levels of those elements.

Keywords: amalgam, mercury, silver, fizzy drinks, media

Procedia PDF Downloads 194
2407 Development of a Robot Assisted Centrifugal Casting Machine for Manufacturing Multi-Layer Journal Bearing and High-Tech Machine Components

Authors: Mohammad Syed Ali Molla, Mohammed Azim, Mohammad Esharuzzaman

Abstract:

Centrifugal-casting machine is used in manufacturing special machine components like multi-layer journal bearing used in all internal combustion engine, steam, gas turbine and air craft turboengine where isotropic properties and high precisions are desired. Moreover, this machine can be used in manufacturing thin wall hightech machine components like cylinder liners and piston rings of IC engine and other machine parts like sleeves, and bushes. Heavy-duty machine component like railway wheel can also be prepared by centrifugal casting. A lot of technological developments are required in casting process for production of good casted machine body and machine parts. Usually defects like blowholes, surface roughness, chilled surface etc. are found in sand casted machine parts. But these can be removed by centrifugal casting machine using rotating metallic die. Moreover, die rotation, its temperature control, and good pouring practice can contribute to the quality of casting because of the fact that the soundness of a casting in large part depends upon how the metal enters into the mold or dies and solidifies. Poor pouring practice leads to variety of casting defects such as temperature loss, low quality casting, excessive turbulence, over pouring etc. Besides these, handling of molten metal is very unsecured and dangerous for the workers. In order to get rid of all these problems, the need of an automatic pouring device arises. In this research work, a robot assisted pouring device and a centrifugal casting machine are designed, developed constructed and tested experimentally which are found to work satisfactorily. The robot assisted pouring device is further modified and developed for using it in actual metal casting process. Lot of settings and tests are required to control the system and ultimately it can be used in automation of centrifugal casting machine to produce high-tech machine parts with desired precision.

Keywords: bearing, centrifugal casting, cylinder liners, robot

Procedia PDF Downloads 411
2406 The Impacts of an Adapted Literature Circle Model on Reading Comprehension, Engagement, and Cooperation in an EFL Reading Course

Authors: Tiantian Feng

Abstract:

There is a dearth of research on the literary circle as a teaching strategy in English as a Foreign Language (EFL) classes in Chinese colleges and universities and even fewer empirical studies on its impacts. In this one-quarter, design-based project, the researcher aims to increase students’ engagement, cooperation, and, on top of that, reading comprehension performance by utilizing a researcher-developed, adapted reading circle model in an EFL reading course at a Chinese college. The model also integrated team-based learning and portfolio assessment, with an emphasis on the specialization of individual responsibilities, contributions, and outcomes in reading projects, with the goal of addressing current issues in EFL classes at Chinese colleges, such as passive learning, test orientation, ineffective and uncooperative teamwork, and lack of dynamics. In this quasi-experimental research, two groups of students enrolled in the course were invited to participate in four in-class team projects, with the intervention class following the adapted literature circle model and team members rotating as Leader, Coordinator, Brain trust, and Reporter. The researcher/instructor used a sequential explanatory mixed-methods approach to quantitatively analyze the final grades for the pre-and post-tests, as well as individual scores for team projects and will code students' artifacts in the next step, with the results to be reported in a subsequent paper(s). Initial analysis showed that both groups saw an increase in final grades, but the intervention group enjoyed a more significant boost, suggesting that the adapted reading circle model is effective in improving students’ reading comprehension performance. This research not only closes the empirical research gap of literature circles in college EFL classes in China but also adds to the pool of effective ways to optimize reading comprehension performance and class performance in college EFL classes.

Keywords: literature circle, EFL teaching, college english reading, reading comprehension

Procedia PDF Downloads 98
2405 Accumulation of Trace Metals in Leaf Vegetables Cultivated in High Traffic Areas in Ghent, Belgium

Authors: Veronique Troch, Wouter Van der Borght, Véronique De Bleeker, Bram Marynissen, Nathan Van der Eecken, Gijs Du Laing

Abstract:

Among the challenges associated with increased urban food production are health risks from food contamination, due to the higher pollution loads in urban areas, compared to rural sites. Therefore, the risks posed by industrial or traffic pollution of locally grown food, was defined as one of five high-priority issues of urban agriculture requiring further investigation. The impact of air pollution on urban horticulture is the subject of this study. More particular, this study focuses on the atmospheric deposition of trace metals on leaf vegetables cultivated in the city of Ghent, Belgium. Ghent is a particularly interesting study site as it actively promotes urban agriculture. Plants accumulate heavy metals by absorption from contaminated soils and through deposition on parts exposed to polluted air. Accumulation of trace metals in vegetation grown near roads has been shown to be significantly higher than those grown in rural areas due to traffic-related contaminants in the air. Studies of vegetables demonstrated, that the uptake and accumulation of trace metals differed among crop type, species, and among plant parts. Studies on vegetables and fruit trees in Berlin, Germany, revealed significant differences in trace metal concentrations depending on local traffic, crop species, planting style and parameters related to barriers between sampling site and neighboring roads. This study aims to supplement this scarce research on heavy metal accumulation in urban horticulture. Samples from leaf vegetables were collected from different sites, including allotment gardens, in Ghent. Trace metal contents on these leaf vegetables were analyzed by ICP-MS (inductively coupled plasma mass spectrometry). In addition, precipitation on each sampling site was collected by NILU-type bulk collectors and similarly analyzed for trace metals. On one sampling site, different parameters which might influence trace metal content in leaf vegetables were analyzed in detail. These parameters are distance of planting site to the nearest road, barriers between planting site and nearest road, and type of leaf vegetable. For comparison, a rural site, located farther from city traffic and industrial pollution, was included in this study. Preliminary results show that there is a high correlation between trace metal content in the atmospheric deposition and trace metal content in leaf vegetables. Moreover, a significant higher Pb, Cu and Fe concentration was found on spinach collected from Ghent, compared to spinach collected from a rural site. The distance of planting site to the nearest road significantly affected the accumulation of Pb, Cu, Mo and Fe on spinach. Concentrations of those elements on spinach increased with decreasing distance between planting site and the nearest road. Preliminary results did not show a significant effect of barriers between planting site and the nearest road on accumulation of trace metals on leaf vegetables. The overall goal of this study is to complete and refine existing guidelines for urban gardening to exclude potential health risks from food contamination. Accordingly, this information can help city governments and civil society in the professionalization and sustainable development of urban agriculture.

Keywords: atmospheric deposition, leaf vegetables, trace metals, traffic pollution, urban agriculture

Procedia PDF Downloads 234
2404 Design for Metal Additive Manufacturing: An Investigation of Key Design Application on Electron Beam Melting

Authors: Wadea Ameen, Abdulrahman Al-Ahmari, Osama Abdulhameed

Abstract:

Electron beam melting (EBM) is one of the modern additive manufacturing (AM) technologies. In EBM, the electron beam melts metal powder into a fully solid part layer by layer. Since EBM is a new technology, most designers are unaware of the capabilities and the limitations of EBM technology. Also, many engineers are facing many challenges to utilize the technology because of a lack of design rules for the technology. The aim of this study is to identify the capabilities and the limitations of EBM technology in fabrication of small features and overhang structures and develop a design rules that need to be considered by designers and engineers. In order to achieve this objective, a series of experiments are conducted. Several features having varying sizes were designed, fabricated, and evaluated to determine their manufacturability limits. In general, the results showed the capabilities and limitations of the EBM technology in fabrication of the small size features and the overhang structures. In the end, the results of these investigation experiments are used to develop design rules. Also, the results showed the importance of developing design rules for AM technologies in increasing the utilization of these technologies.

Keywords: additive manufacturing, design for additive manufacturing, electron beam melting, self-supporting overhang

Procedia PDF Downloads 144
2403 Extraction of Polystyrene from Styrofoam Waste: Synthesis of Novel Chelating Resin for the Enrichment and Speciation of Cr(III)/Cr(vi) Ions in Industrial Effluents

Authors: Ali N. Siyal, Saima Q. Memon, Latif Elçi, Aydan Elçi

Abstract:

Polystyrene (PS) was extracted from Styrofoam (expanded polystyrene foam) waste, so called white pollutant. The PS was functionalized with N, N- Bis(2-aminobenzylidene)benzene-1,2-diamine (ABA) ligand through an azo spacer. The resin was characterized by FT-IR spectroscopy and elemental analysis. The PS-N=N-ABA resin was used for the enrichment and speciation of Cr(III)/Cr(VI) ions and total Cr determination in aqueous samples by Flame Atomic Absorption Spectrometry (FAAS). The separation of Cr(III)/Cr(VI) ions was achieved at pH 2. The recovery of Cr(VI) ions was achieved ≥ 95.0% at optimum parameters: pH 2; resin amount 300 mg; flow rates 2.0 mL min-1 of solution and 2.0 mL min-1 of eluent (2.0 mol L-1 HNO3). Total Cr was determined by oxidation of Cr(III) to Cr(VI) ions using H2O2. The limit of detection (LOD) and quantification (LOQ) of Cr(VI) were found to be 0.40 and 1.20 μg L-1, respectively with preconcentration factor of 250. Total saturation and breakthrough capacitates of the resin for Cr(IV) ions were found to be 0.181 and 0.531 mmol g-1, respectively. The proposed method was successfully applied for the preconcentration/speciation of Cr(III)/Cr(VI) ions and determination of total Cr in industrial effluents.

Keywords: styrofoam waste, polymeric resin, preconcentration, speciation, Cr(III)/Cr(VI) ions, FAAS

Procedia PDF Downloads 287
2402 Electrochemical Treatment and Chemical Analyses of Tannery Wastewater Using Sacrificial Aluminum Electrode, Ethiopia

Authors: Dessie Tibebe, Muluken Asmare, Marye Mulugeta, Yezbie Kassa, Zerubabel Moges, Dereje Yenealem, Tarekegn Fentie, Agmas Amare

Abstract:

The performance of electrocoagulation (EC) using Aluminium electrodes for the treatment of effluent-containing chromium metal using a fixed bed electrochemical batch reactor was studied. In the present work, the efficiency evaluation of EC in removing physicochemical and heavy metals from real industrial tannery wastewater in the Amhara region, collected from Bahirdar, Debre Brihan, and Haik, was investigated. The treated and untreated samples were determined by AAS and ICP OES spectrophotometers. The results indicated that selected heavy metals were removed in all experiments with high removal percentages. The optimal results were obtained regarding both cost and electrocoagulation efficiency with initial pH = 3, initial concentration = 40 mg/L, electrolysis time = 30 min, current density = 40 mA/cm2, and temperature = 25oC favored metal removal. The maximum removal percentages of selected metals obtained were 84.42% for Haik, 92.64% for Bahir Dar and 94.90% for Debre Brihan. The sacrificial electrode and sludge were characterized by FT-IR, SEM and XRD. After treatment, some metals like chromium will be used again as a tanning agent in leather processing to promote a circular economy.

Keywords: electrochemical, treatment, aluminum, tannery effluent

Procedia PDF Downloads 105
2401 Early Stage Hydration of Wollastonite: Kinetic Aspects of the Metal-Proton Exchange Reaction

Authors: Nicolas Giraudo, Peter Thissen

Abstract:

In this paper we bring up new aspects of the metal proton exchange reaction (MPER, also called early stage hydration): (1) its dependence of the number of protons consumed by the preferential exchanged cations on the pH value applied at the water/wollastonite interface and (2) strong anisotropic characteristics detected in atomic force microscopy (AFM) and low energy ion scattering spectroscopy measurements (LEIS). First we apply density functional theory (DFT) calculations to compare the kinetics of the reaction on different wollastonite surfaces, and combine it with ab initio thermodynamics to set up a model describing (1) the release of Ca in exchange with H coming from the water/wollastonite interface, (2) the dependence of the MPER on the chemical potential of protons. In the second part of the paper we carried out in-situ AFM and inductive coupled plasma atomic emission spectroscopy (ICP-OES) measurements in order to evaluate the predicted values. While a good agreement is found in the basic and neutral regime (pH values from 14-4), an increasing mismatch appears in the acidic regime (pH value lower 4). This is finally explained by non-equilibrium etching, dominating over the MPER in the very acidic regime.

Keywords: anisotropy, calcium silicate, cement, density functional theory, hydration

Procedia PDF Downloads 275
2400 Lean Production to Increase Reproducibility and Work Safety in the Laser Beam Melting Process Chain

Authors: C. Bay, A. Mahr, H. Groneberg, F. Döpper

Abstract:

Additive Manufacturing processes are becoming increasingly established in the industry for the economic production of complex prototypes and functional components. Laser beam melting (LBM), the most frequently used Additive Manufacturing technology for metal parts, has been gaining in industrial importance for several years. The LBM process chain – from material storage to machine set-up and component post-processing – requires many manual operations. These steps often depend on the manufactured component and are therefore not standardized. These operations are often not performed in a standardized manner, but depend on the experience of the machine operator, e.g., levelling of the build plate and adjusting the first powder layer in the LBM machine. This lack of standardization limits the reproducibility of the component quality. When processing metal powders with inhalable and alveolar particle fractions, the machine operator is at high risk due to the high reactivity and the toxic (e.g., carcinogenic) effect of the various metal powders. Faulty execution of the operation or unintentional omission of safety-relevant steps can impair the health of the machine operator. In this paper, all the steps of the LBM process chain are first analysed in terms of their influence on the two aforementioned challenges: reproducibility and work safety. Standardization to avoid errors increases the reproducibility of component quality as well as the adherence to and correct execution of safety-relevant operations. The corresponding lean method 5S will therefore be applied, in order to develop approaches in the form of recommended actions that standardize the work processes. These approaches will then be evaluated in terms of ease of implementation and their potential for improving reproducibility and work safety. The analysis and evaluation showed that sorting tools and spare parts as well as standardizing the workflow are likely to increase reproducibility. Organizing the operational steps and production environment decreases the hazards of material handling and consequently improves work safety.

Keywords: additive manufacturing, lean production, reproducibility, work safety

Procedia PDF Downloads 183
2399 A Simulation-Based Method for Evaluation of Energy System Cooperation between Pulp and Paper Mills and a District Heating System: A Case Study

Authors: Alexander Hedlund, Anna-Karin Stengard, Olof Björkqvist

Abstract:

A step towards reducing greenhouse gases and energy consumption is to collaborate with the energy system between several industries. This work is based on a case study on integration of pulp and paper mills with a district heating system in Sundsvall, Sweden. Present research shows that it is possible to make a significant reduction in the electricity demand in the mechanical pulping process. However, the profitability of the efficiency measures could be an issue, as the excess steam recovered from the refiners decreases with the electricity consumption. A consequence will be that the fuel demand for steam production will increase. If the fuel price is similar to the electricity price it would reduce the profit of such a project. If the paper mill can be integrated with a district heating system, it is possible to upgrade excess heat from a nearby kraft pulp mill to process steam via the district heating system in order to avoid the additional fuel need. The concept is investigated by using a simulation model describing both the mass and energy balance as well as the operating margin. Three scenarios were analyzed: reference, electricity reduction and energy substitution. The simulation show that the total input to the system is lowest in the Energy substitution scenario. Additionally, in the Energy substitution scenario the steam from the incineration boiler covers not only the steam shortage but also a part of the steam produced using the biofuel boiler, the cooling tower connected to the incineration boiler is no longer needed and the excess heat can cover the whole district heating load during the whole year. The study shows a substantial economic advantage if all stakeholders act together as one system. However, costs and benefits are unequally shared between the actors. This means that there is a need for new business models in order to share the system costs and benefits.

Keywords: energy system, cooperation, simulation method, excess heat, district heating

Procedia PDF Downloads 224
2398 Electrochemical Reduction of Carbon-dioxide Using Metal Nano-particles Supported on Nano-Materials

Authors: Mulatu Kassie Birhanu

Abstract:

Electrochemical reduction of CO₂ is an emerging and current issue for its conversion in to valuable product upon minimization of its atmospheric level for contribution of maintaining within the range of permissible limit. Among plenty of electro-catalysts gold and copper are efficient and effective catalysts, which are synthesized and applicable for this research work. The two metal catalysts were prepared in inert environment with different compositions through co-reduction process from their corresponding precursors and then by adding multi-walled carbon nano-tube as a supporter and enhanced the conductivity. The catalytic performance of CO₂ reduction for each composition was performed and resulted an outstanding catalytic activity with generation of high current density (70 mA/cm² at 0.91V vs. RHE) and relatively small onset potential. The catalytic performance, compositions, morphologies, structure and geometric arrangements were evaluated by electrochemical analysis (LSV, impedance, chronoamperometry & tafel plot), EDS, SEM and XAS respectively. The composite metals showed better selectivity of products and faradaic efficiencies due to the synergetic effects of the combined nano-particles in addition to the impact of grain size in reduction of CO₂. Carbon monoxide, hydrogen, formate and ethanol are the reduction products, which are detected and quantifiable by chromatographic techniques considering their physical state of each product.

Keywords: carbondioxide, faradaic efficiency, electrocatalyst, current density

Procedia PDF Downloads 51
2397 Comparison of the Toxicity of Silver and Gold Nanoparticles in Murine Fibroblasts

Authors: Šárka Hradilová, Aleš Panáček, Radek Zbořil

Abstract:

Nanotechnologies are considered the most promising fields with high added value, brings new possibilities in various sectors from industry to medicine. With the growing of interest in nanomaterials and their applications, increasing nanoparticle production leads to increased exposure of people and environment with ‘human made’ nanoparticles. Nanoparticles (NPs) are clusters of atoms in the size range of 1–100 nm. Metal nanoparticles represent one of the most important and frequently used types of NPs due to their unique physical, chemical and biological properties, which significantly differ from those of bulk material. Biological properties including toxicity of metal nanoparticles are generally determined by their size, size distribution, shape, surface area, surface charge, surface chemistry, stability in the environment and ability to release metal ions. Therefore, the biological behavior of NPs and their possible adverse effect cannot be derived from the bulk form of material because nanoparticles show unique properties and interactions with biological systems just due to their nanodimensions. Silver and gold NPs are intensively studied and used. Both can be used for instance in surface enhanced Raman spectroscopy, a considerable number of applications of silver NPs is associated with antibacterial effects, while gold NPs are associated with cancer treatment and bio imaging. Antibacterial effects of silver ions are known for centuries. Silver ions and silver-based compounds are highly toxic to microorganisms. Toxic properties of silver NPs are intensively studied, but the mechanism of cytoxicity is not fully understood. While silver NPs are considered toxic, gold NPs are referred to as toxic but also innocuous for eukaryotic cells. Therefore, gold NPs are used in various biological applications without a risk of cell damaging, even when we want to suppress the growth of cancer cells. Thus, gold NPs are toxic or harmless. Because most studies comparing particles of various sizes prepared in various ways, and testing is performed on different cell lines, it is very difficult to generalize. The novelty and significance of our research is focused to the complex biological effects of silver and gold NPs prepared by the same method, have the same parameters and the same stabilizer. That is why we can compare the biological effects of pure nanometals themselves based on their chemical nature without the influence of other variable. Aim of our study therefore is to compare the cytotoxic effect of two types of noble metal NPs focusing on the mechanisms that contribute to cytotoxicity. The study was conducted on murine fibroblasts by selected common used tests. Each of these tests monitors the selected area related to toxicity and together provides a comprehensive view on the issue of interactions of nanoparticles and living cells.

Keywords: cytotoxicity, gold nanoparticles, mechanism of cytotoxicity, silver nanoparticles

Procedia PDF Downloads 251
2396 Climbing up to Safety and Security: The Facilitation of an NGO Awareness Culture

Authors: Mirad Böhm, Diede De Kok

Abstract:

It goes without saying that for many NGOs a high level of safety and security are crucial issues, which often necessitates the support of military personnel to varying degrees. The relationship between military and NGO personnel is usually a difficult one and while there has been progress, clashes naturally still occur owing to different interpretations of mission objectives amongst many other challenges. NGOs tend to view safety and security as necessary steps towards their goal instead of fundamental pillars of their core ‘business’. The military perspective, however, considers them primary objectives; thus, frequently creating a different vision of how joint operations should be conducted. This paper will argue that internalizing safety and security into the NGO organizational culture is compelling in order to ensure a more effective cooperation with military partners and, ultimately, to achieve their goals. This can be accomplished through a change in perception of safety and security concepts as a fixed and major point on the everyday agenda. Nowadays, there are several training programmes on offer addressing such issues but they primarily focus on the individual level. True internalization of these concepts should reach further by encompassing a wide range of NGO activities, beginning with daily proceedings in office facilities far from conflict zones including logistical and administrative tasks such as budgeting, and leading all the way to actual and potentially hazardous missions in the field. In order to effectuate this change, a tool is required to help NGOs realize, firstly, how they perceive and define safety and security, and secondly, how they can adjust this perception to their benefit. The ‘safety culture ladder’ is a concept that suggests what organizations can and should do to advance their safety. While usually applied to private industrial scenarios, this work will present the concept as a useful instrument to visualize and facilitate the internalization process NGOs ought to go through. The ‘ladder’ allows them to become more aware of the level of their safety and security measures, and moreover, cautions them to take these measures proactively rather than reactively. This in turn will contribute to a rapprochement between military and NGO priority setting in regard to what constitutes a safe working environment.

Keywords: NGO-military cooperation, organisational culture, safety and security awareness, safety culture ladder

Procedia PDF Downloads 330
2395 Learning Environment and Motivation of Cavite National High School Students

Authors: Madelaine F. Gatchalian, Mary Jane D. Tepora

Abstract:

This study was designed to determine the relationship between learning environment and motivation of CNHS, SY 2012-2013. There were 376 respondents taken randomly. Frequency distribution, percentage, mean, standard deviation, Mann Whitney Test, Kruskall Wallis One-way ANOVA and Spearman Rank Correlational Coefficient were used in analyzing the data. As to age, most of the respondents were 13 years old while female students outnumbered the male students. Majority of parents’ educational attainment of CNHS students were high school/vocational graduates. Most fathers worked in the private sector, while majority of the mothers were unemployed whose family income range from Php 5,000.00 to Php 14,999.00. Most of the respondents were first child composed of five family members. Findings showed no significant differences in perceived learning environment when respondents were grouped in terms of age, sex, parents’ educational attainment, parents’ occupation, sibling order and number of family members. Only monthly family income showed significant differences in perceived learning environment. There are no significant differences in perceived learning motivation when respondents were grouped in terms of age, sex, parents’ educational attainment (father), parents’ occupation (father), sibling order, and number of family members. Parents’ educational attainment (mother), parents’ occupation (mother) and monthly family income showed significant differences in perceived learning motivation. There is significant relationship between the six subscales of perceived learning environment, namely: student cohesiveness, teacher support, involvement, task orientation, cooperation and equity and perceived learning motivation of CNHS students, SY, 2012-2013. The results of this study indicated that learning environment including student cohesiveness, teachers support, involvement, task orientation, cooperation and equity is significantly related to students’ learning motivation.

Keywords: learning environment, motivation, demographic profile, secondary students

Procedia PDF Downloads 374
2394 Mechanical and Tribological Performances of (Nb: H-D: a-C) Thin Films for Biomedical Applications

Authors: Sara Khamseh, Kambiz Javanruee, Hamid Khorsand

Abstract:

Plenty of metallic materials are used for biomedical applications like hip joints and screws. Besides, it is reported that metal platforms such as stainless steel show significant deterioration because of wear and friction. The surface of metal substrates has been coated with a variety of multicomponent coatings to prevail these problems. The carbon-based multicomponent coatings such as metal-added amorphous carbon and diamond coatings are crucially important because of their remarkable tribological performance and chemical stability. In the current study, H-D contained Nb: (a-C) multicomponent coatings (H-D: hexagonal diamond, a-C: amorphous carbon) coated on A 304 steel substrates using an unbalanced magnetron (UBM) sputtering system. The effects of Nb and H-D content and ID/IG ratio on microstructure, mechanical and tribological characteristics of (Nb: H-D: a-C) composite coatings were investigated. The results of Raman spectroscopy represented that a-C phase with a Graphite-like structure (GLC with high value of sp2 carbon bonding) is formed, and its domain size increased with increasing Nb content of the coatings. Moreover, the Nb played a catalyst for the formation of the H-D phase. The nanoindentation hardness value of the coatings ranged between ~17 to ~35 GPa and (Nb: H-D: a-C) composite coatings with more H-D content represented higher hardness and plasticity index. It seems that the existence of extra-hard H-D particles straightly increased hardness. The tribological performance of the coatings was evaluated using the pin-on-disc method under the wet environment of SBF (Simulated Body Fluid). The COF value of the (Nb: H-D: a-C) coatings decreased with an increasing ID/IG ratio. The lower coefficient of friction is a result of the lamelliform array of graphitic domains. Also, the wear rate of the coatings decreased with increasing H-D content of the coatings. Based on the literature, a-C coatings with high hardness and H3/E2 ratio represent lower wear rates and better tribological performance. According to the nanoindentation analysis, hardness and H3/E2 ratio of (Nb: H-D: a-C) multicomponent coatings increased with increasing H-D content, which in turn decreased the wear rate of the coatings. The mechanical and tribological potency of (Nb: H-D: a-C) composite coatings on A 304 steel substrates paved the way for the development of innovative advanced coatings to ameliorate the performance of A 304 steel for biomedical applications.

Keywords: COF, mechanical properties, (Nb: H-D: a-C) coatings, wear rate

Procedia PDF Downloads 96
2393 Application of Nanoparticles on Surface of Commercial Carbon-Based Adsorbent for Removal of Contaminants from Water

Authors: Ahmad Kayvani Fard, Gordon Mckay, Muataz Hussien

Abstract:

Adsorption/sorption is believed to be one of the optimal processes for the removal of heavy metals from water due to its low operational and capital cost as well as its high removal efficiency. Different materials have been reported in literature as adsorbent for heavy metal removal in waste water such as natural sorbents, organic polymers (synthetic) and mineral materials (inorganic). The selection of adsorbents and development of new functional materials that can achieve good removal of heavy metals from water is an important practice and depends on many factors, such as the availability of the material, cost of material, and material safety and etc. In this study we reported the synthesis of doped Activated carbon and Carbon nanotube (CNT) with different loading of metal oxide nanoparticles such as Fe2O3, Fe3O4, Al2O3, TiO2, SiO2 and Ag nanoparticles and their application in removal of heavy metals, hydrocarbon, and organics from waste water. Commercial AC and CNT with different loadings of mentioned nanoparticle were prepared and effect of pH, adsorbent dosage, sorption kinetic, and concentration effects are studied and optimum condition for removal of heavy metals from water is reported. The prepared composite sorbent is characterized using field emission scanning electron microscopy (FE-SEM), high transmission electron microscopy (HR-TEM), thermogravimetric analysis (TGA), X-ray diffractometer (XRD), the Brunauer, Emmett and Teller (BET) nitrogen adsorption technique, and Zeta potential. The composite materials showed higher removal efficiency and superior adsorption capacity compared to commercially available carbon based adsorbent. The specific surface area of AC increased by 50% reaching up to 2000 m2/g while the CNT specific surface area of CNT increased by more than 8 times reaching value of 890 m2/g. The increased surface area is one of the key parameters along with surface charge of the material determining the removal efficiency and removal efficiency. Moreover, the surface charge density of the impregnated CNT and AC have enhanced significantly where can benefit the adsorption process. The nanoparticles also enhance the catalytic activity of material and reduce the agglomeration and aggregation of material which provides more active site for adsorbing the contaminant from water. Some of the results for treating wastewater includes 100% removal of BTEX, arsenic, strontium, barium, phenolic compounds, and oil from water. The results obtained are promising for the use of AC and CNT loaded with metal oxide nanoparticle in treatment and pretreatment of waste water and produced water before desalination process. Adsorption can be very efficient with low energy consumption and economic feasibility.

Keywords: carbon nanotube, activated carbon, adsorption, heavy metal, water treatment

Procedia PDF Downloads 231
2392 Removal of Pb(II) Ions from Wastewater Using Magnetic Chitosan–Ethylene Glycol Diglycidyl Ether Beads as Adsorbent

Authors: Pyar Singh Jassal, Priti Rani, Rajni Johar

Abstract:

The adsorption of Pb(II) ions from wastewater using ethylene glycol diglycidyl ether cross-linked magnetic chitosan beads (EGDE-MCB) was carried out by considering a number of parameters. The removal efficiency of the metal ion by magnetic chitosan beads (MCB) and its cross-linked derivatives depended on viz contact time, dose of the adsorbent, pH, temperature, etc. The concentration of Cd( II) at different time intervals was estimated by differential pulse anodic stripping voltammetry (DPSAV) using 797 voltametric analyzer computrace. The adsorption data could be well interpreted by Langmuir and Freundlich adsorption model. The equilibrium parameter, RL values, support that the adsorption (0Keywords: magnetic chitosan beads, ethylene glycol diglycidyl ether, equilibrium parameters, desorption

Procedia PDF Downloads 78
2391 Comparative DNA Binding of Iron and Manganese Complexes by Spectroscopic and ITC Techniques and Antibacterial Activity

Authors: Maryam Nejat Dehkordi, Per Lincoln, Hassan Momtaz

Abstract:

Interaction of Schiff base complexes of iron and manganese (iron [N, N’ Bis (5-(triphenyl phosphonium methyl) salicylidene) -1, 2 ethanediamine) chloride, [Fe Salen]Cl, manganese [N, N’ Bis (5-(triphenyl phosphonium methyl) salicylidene) -1, 2 ethanediamine) acetate) with DNA were investigated by spectroscopic and isothermal titration calorimetry techniques (ITC). The absorbance spectra of complexes have shown hyper and hypochromism in the presence of DNA that is indication of interaction of complexes with DNA. The linear dichroism (LD) measurements confirmed the bending of DNA in the presence of complexes. Furthermore, isothermal titration calorimetry experiments approved that complexes bound to DNA on the base of both electrostatic and hydrophobic interactions. Furthermore, ITC profile exhibits the existence of two binding phases for the complex. Antibacterial activity of ligand and complexes were tested in vitro to evaluate their activity against the gram positive and negative bacteria.

Keywords: Schiff base complexes, ct-DNA, linear dichroism (LD), isothermal titration calorimetry (ITC), antibacterial activity

Procedia PDF Downloads 468
2390 MnO₂-Carbon Nanotubes Catalyst for Enhanced Oxygen Reduction Reaction in Polymer Electrolyte Membrane Fuel Cell

Authors: Abidullah, Basharat Hussain, Jong Seok Kim

Abstract:

Polymer electrolyte membrane fuel cell (PEMFC) is an electrochemical cell, which undergoes an oxygen reduction reaction to produce electrical energy. Platinum (Pt) metal has been used as a catalyst since its inception, but expensiveness is the major obstacle in the commercialization of fuel cells. Herein a non-precious group metal (NPGM) is employed instead of Pt to reduce the cost of PEMFCs. Manganese dioxide impregnated carbon nanotubes (MnO₂-CNTs composite) is a catalyst having excellent electrochemical properties and offers a better alternative to the Platinum-based PEMFC. The catalyst is synthesized by impregnating the transition metal on large surface carbonaceous CNTs by hydrothermal synthesis techniques. To enhance the catalytic activity and increase the volumetric current density, the sample was pyrolyzed at 800ᵒC under a nitrogen atmosphere. During pyrolysis, the nitrogen was doped in the framework of CNTs. Then the material was treated with acid for removing the unreacted metals and adding oxygen functional group to the CNT framework. This process ameliorates the catalytic activity of the manganese-based catalyst. The catalyst has been characterized by scanning electron microscope (SEM), X-ray diffraction (XRD), and the catalyst activity has been examined by rotating disc electrode (RDE) experiment. The catalyst was strong enough to withstand an austere alkaline environment in experimental conditions and had a high electrocatalytic activity for oxygen reduction reaction (ORR). Linear Sweep Voltammetry (LSV) depicts an excellent current density of -4.0 mA/cm² and an overpotential of -0.3V vs. standard calomel electrode (SCE) in 0.1M KOH electrolyte. Rotating disk electrode (RDE) was conducted at 400, 800, 1200, and 1600 rpm. The catalyst exhibited a higher methanol tolerance and long term durability with respect to commercial Pt/C. The results for MnO₂-CNT show that the low-cost catalyst will supplant the expensive Pt/C catalyst in the fuel cell.

Keywords: carbon nanotubes, methanol fuel cell, oxygen reduction reaction, MnO₂-CNTs

Procedia PDF Downloads 121
2389 Heavy Metal Contamination and Its Ecological Risks in the Beach Sediments along the Atlantic Ocean

Authors: Armel Zacharie Ekoa Bessa, Annick Kwewouo Janpou

Abstract:

Sediments collected along the beaches of the Atlantic Ocean in Africa were analyzed by geochemical proxies such as the ICP-MS technique to determine their heavy metal contamination and related ecological risks. Several metals were selected and show a decreasing trend: Fe > Mn > Ni > Cu > Co > Zn > Cr > Cd. Several pollution indices have been calculated, including the enrichment factor (EF), whose values are generally higher than 1. 5; the geo-accumulation index (I-geo), with values of some elements (Co, Ni and Cu) in the sediments of the study area being higher than 0, and other metals (Zn, Cr, Fe and Mn) being lower than 0; the contamination factor (CF), where the values of all the selected elements are between 1 and 3; and the pollution load index (PLI), where the values in almost all the study sites are higher than 1. These results show moderate contamination of the investigated sediments with heavy metals. The potential ecological risk assessment (Eri and RI) suggests that this part of the African coast is a low to a slight risk area. Statistical analyses indicate that heavy metals have shown fairly similar trends with anthropogenic and natural sources. This study shows that this coastal area is not highly concentrated in heavy metals and reveals that the Atlantic coast of Africa would be moderately polluted by the metals studied, with a low to moderate ecological risk.

Keywords: heavy metals, pollution, atlantic ocean, sediments

Procedia PDF Downloads 75
2388 Examining Efficacy of the Islamic Cooperatives Society as a ShariᶜAh Based Economic Outfit: A Case Study of Kwasu Al-Halal Cooperative Society, Malete, Nigeria

Authors: Abdus-Samiᶜi Imam Arikewuyo

Abstract:

Islam enjoins the spirit of cooperation among fellow mankind. This is particularly entrenched in the brotherhood phenomenon advocated by Islam. With cooperation, a group of people with diverse qualities and opportunities can facilitate a breakthrough in what is seemingly difficult, if not impossible. This understanding underscores the initiative of establishing multi-purpose cooperative societies for thrifts and savings among bonafide members, especially in developing nations. The spirit and objectives of the Multi-Purpose Cooperatives Societies gave birth to the founding of several of these organizations as a plausible economic outfit in Nigeria to provide succor to the socio-economic predicaments of members. Pertinently, many Islamic cooperative societies sprang up, carving a niche for themselves as Shariᶜah-based economic outfits to accommodate the yearnings of the Muslim populace. KWASU Al-Halal Cooperative Society, Malete, Nigeria, is one such organization that is not only Shariᶜah inclined but also institutional-based. This paper, therefore, aims to examine the operations and activities of this society with a view to determining its strength as a Shariᶜah-based economic outfit for the survival of its clients in a competitive multi-religious atmosphere. The study is both historical and descriptive; thus, it employed interview, observation, focus group discussion and hermeneutical methods as pertinent research tools. The research findings indicated that adopting the Shariᶜah prescriptions, KWASU Al-Halal Cooperative Society, as a representation of the Islamic cooperatives society, fulfilled the essence and goal of its establishment, serving as an outlet for meeting the socio-economic demands of its members regardless of religious inclinations. The paper recommended that stronger efforts should be made on proper record keeping, the conscientiousness of beneficiaries on loan refunds or payments on purchases and education of the loanees and guarantors.

Keywords: efficacy, Islamic cooperatives society, Kwasu al-halal cooperative society, shariᶜah

Procedia PDF Downloads 53
2387 Computational Analysis of Potential Inhibitors Selected Based on Structural Similarity for the Src SH2 Domain

Authors: W. P. Hu, J. V. Kumar, Jeffrey J. P. Tsai

Abstract:

The inhibition of SH2 domain regulated protein-protein interactions is an attractive target for developing an effective chemotherapeutic approach in the treatment of disease. Molecular simulation is a useful tool for developing new drugs and for studying molecular recognition. In this study, we searched potential drug compounds for the inhibition of SH2 domain by performing structural similarity search in PubChem Compound Database. A total of 37 compounds were screened from the database, and then we used the LibDock docking program to evaluate the inhibition effect. The best three compounds (AP22408, CID 71463546 and CID 9917321) were chosen for MD simulations after the LibDock docking. Our results show that the compound CID 9917321 can produce a more stable protein-ligand complex compared to other two currently known inhibitors of Src SH2 domain. The compound CID 9917321 may be useful for the inhibition of SH2 domain based on these computational results. Subsequently experiments are needed to verify the effect of compound CID 9917321 on the SH2 domain in the future studies.

Keywords: nonpeptide inhibitor, Src SH2 domain, LibDock, molecular dynamics simulation

Procedia PDF Downloads 265
2386 Poly(Acrylamide-Co-Itaconic Acid) Nanocomposite Hydrogels and Its Use in the Removal of Lead in Aqueous Solution

Authors: Majid Farsadrouh Rashti, Alireza Mohammadinejad, Amir Shafiee Kisomi

Abstract:

Lead (Pb²⁺), a cation, is a prime constituent of the majority of the industrial effluents such as mining, smelting and coal combustion, Pb-based painting and Pb containing pipes in water supply systems, paper and pulp refineries, printing, paints and pigments, explosive manufacturing, storage batteries, alloy and steel industries. The maximum permissible limit of lead in the water used for drinking and domesticating purpose is 0.01 mg/L as advised by Bureau of Indian Standards, BIS. This becomes the acceptable 'safe' level of lead(II) ions in water beyond which, the water becomes unfit for human use and consumption, and is potential enough to lead health problems and epidemics leading to kidney failure, neuronal disorders, and reproductive infertility. Superabsorbent hydrogels are loosely crosslinked hydrophilic polymers that in contact with aqueous solution can easily water and swell to several times to their initial volume without dissolving in aqueous medium. Superabsorbents are kind of hydrogels capable to swell and absorb a large amount of water in their three-dimensional networks. While the shapes of hydrogels do not change extensively during swelling, because of tremendously swelling capacity of superabsorbent, their shape will broadly change.Because of their superb response to changing environmental conditions including temperature pH, and solvent composition, superabsorbents have been attracting in numerous industrial applications. For instance, water retention property and subsequently. Natural-based superabsorbent hydrogels have attracted much attention in medical pharmaceutical, baby diapers, agriculture, and horticulture because of their non-toxicity, biocompatibility, and biodegradability. Novel superabsorbent hydrogel nanocomposites were prepared by graft copolymerization of acrylamide and itaconic acid in the presence of nanoclay (laponite), using methylene bisacrylamide (MBA) and potassium persulfate, former as a crosslinking agent and the second as an initiator. The superabsorbent hydrogel nanocomposites structure was characterized by FTIR spectroscopy, SEM and TGA Spectroscopy adsorption of metal ions on poly (AAm-co-IA). The equilibrium swelling values of copolymer was determined by gravimetric method. During the adsorption of metal ions on polymer, residual metal ion concentration in the solution and the solution pH were measured. The effects of the clay content of the hydrogel on its metal ions uptake behavior were studied. The NC hydrogels may be considered as a good candidate for environmental applications to retain more water and to remove heavy metals.

Keywords: adsorption, hydrogel, nanocomposite, super adsorbent

Procedia PDF Downloads 184
2385 Effect of Punch Diameter on Optimal Loading Profiles in Hydromechanical Deep Drawing Process

Authors: Mehmet Halkaci, Ekrem Öztürk, Mevlüt Türköz, H. Selçuk Halkacı

Abstract:

Hydromechanical deep drawing (HMD) process is an advanced manufacturing process used to form deep parts with only one forming step. In this process, sheet metal blank can be drawn deeper by means of fluid pressure acting on sheet surface in the opposite direction of punch movement. High limiting drawing ratio, good surface quality, less springback characteristic and high dimensional accuracy are some of the advantages of this process. The performance of the HMD process is affected by various process parameters such as fluid pressure, blank holder force, punch-die radius, pre-bulging pressure and height, punch diameter, friction between sheet-die and sheet-punch. The fluid pressure and bank older force are the main loading parameters and affect the formability of HMD process significantly. The punch diameter also influences the limiting drawing ratio (the ratio of initial sheet diameter to punch diameter) of the sheet metal blank. In this research, optimal loading (fluid pressure and blank holder force) profiles were determined for AA 5754-O sheet material through fuzzy control algorithm developed in previous study using LS-DYNA finite element analysis (FEA) software. In the preceding study, the fuzzy control algorithm was developed utilizing geometrical criteria such as thinning and wrinkling. In order to obtain the final desired part with the developed algorithm in terms of the punch diameter requested, the effect of punch diameter, which is the one of the process parameters, on loading profiles was investigated separately using blank thickness of 1 mm. Thus, the practicality of the previously developed fuzzy control algorithm with different punch diameters was clarified. Also, thickness distributions of the sheet metal blank along a curvilinear distance were compared for the FEA in which different punch diameters were used. Consequently, it was found that the use of different punch diameters did not affect the optimal loading profiles too much.

Keywords: Finite Element Analysis (FEA), fuzzy control, hydromechanical deep drawing, optimal loading profiles, punch diameter

Procedia PDF Downloads 428
2384 Energy Trading for Cooperative Microgrids with Renewable Energy Resources

Authors: Ziaullah, Shah Wahab Ali

Abstract:

Micro-grid equipped with heterogeneous energy resources present the idea of small scale distributed energy management (DEM). DEM helps in minimizing the transmission and operation costs, power management and peak load demands. Micro-grids are collections of small, independent controllable power-generating units and renewable energy resources. Micro-grids also motivate to enable active customer participation by giving accessibility of real-time information and control to the customer. The capability of fast restoration against faulty situation, integration of renewable energy resources and Information and Communication Technologies (ICT) make micro-grid as an ideal system for distributed power systems. Micro-grids can have a bank of energy storage devices. The energy management system of micro-grid can perform real-time energy forecasting of renewable resources, energy storage elements and controllable loads in making proper short-term scheduling to minimize total operating costs. We present a review of existing micro-grids optimization objectives/goals, constraints, solution approaches and tools used in micro-grids for energy management. Cost-benefit analysis of micro-grid reveals that cooperation among different micro-grids can play a vital role in the reduction of import energy cost and system stability. Cooperative micro-grids energy trading is an approach to electrical distribution energy resources that allows local energy demands more control over the optimization of power resources and uses. Cooperation among different micro-grids brings the interconnectivity and power trading issues. According to the literature, it shows that open area of research is available for cooperative micro-grids energy trading. In this paper, we proposed and formulated the efficient energy management/trading module for interconnected micro-grids. It is believed that this research will open new directions in future for energy trading in cooperative micro-grids/interconnected micro-grids.

Keywords: distributed energy management, information and communication technologies, microgrid, energy management

Procedia PDF Downloads 371
2383 In-silico Design of Riboswitch Based Potent Inhibitors for Vibrio cholera

Authors: Somdutt Mujwar, Kamal Raj Pardasani

Abstract:

Cholera pandemics are caused by facultative pathogenic Vibrio cholera bacteria persisting in the countries having warmer climatic conditions as well as the presence of large water bodies with huge amount of organic matter, it is responsible for the millions of deaths annually. Presently the available therapy for cholera is Oral Rehydration Therapy (ORT) with an antibiotic drug. Excessive utilization of life saving antibiotics drugs leads to the development of resistance by the infectious micro-organism against the antibiotic drugs resulting in loss of effectiveness of these drugs. Also, many side effects are also associated with the use of these antibiotic drugs. This riboswitch is explored as an alternative drug target for Vibrio cholera bacteria to overcome the problem of drug resistance as well as side effects associated with the antibiotics drugs. The bacterial riboswitch is virtually screened with 24407 legends to get possible drug candidates. The 10 ligands showing best binding with the riboswitch are selected to design a pharmacophore, which can be utilized to design lead molecules by using the phenomenon of bioisosterism.

Keywords: cholera, drug design, ligand, riboswitch, pharmacophore

Procedia PDF Downloads 346
2382 C₅₉Pd: A Heterogeneous Catalytic Material for Heck Coupling Reaction

Authors: Manjusha C. Padole, Parag A. Deshpande

Abstract:

Density functional theory calculations were carried out for identification of an active heterogeneous catalyst to carry out Heck coupling reaction which is of pharmaceutical importance. One of the carbonaceous nanomaterials, heterofullerene, was designed for the reaction. Stability and reactivity of the proposed heterofullerenes (C59M, M = Pd/Ni) were established with insights into the metal-carbon bond, electron affinity and chemical potential. Adsorbent potentials of both the heterofullerenes were examined from the adsorption study of four halobenzenes (C6H5F, C6H5Cl, C6H5Br and C6H5I). Oxidative addition activities of all four halobenzenes were investigated by developing free energy landscapes over both the heterofullerenes for rate determining step (oxidative addition). C6H5I showed a good catalytic activity for the rate determining step. Thus, C6H5I was proposed as a suitable halobenzene and complete free energy landscapes for Heck coupling reaction were developed over C59Pd and C59Ni. Smaller activation barriers observed over C59Pd in comparison with C59Ni put us in a position to propose C59Pd to be an efficient heterofullerene for carrying Heck coupling reaction.

Keywords: metal-substituted fullerene, density functional theory, electron affinity, oxidative addition, Heck coupling reaction

Procedia PDF Downloads 222