Search results for: metal organic frameworks
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 5087

Search results for: metal organic frameworks

1727 Environmental Fate and Toxicity of Aged Titanium Dioxide Nano-Composites Used in Sunscreen

Authors: Danielle Slomberg, Jerome Labille, Riccardo Catalano, Jean-Claude Hubaud, Alexandra Lopes, Alice Tagliati, Teresa Fernandes

Abstract:

In the assessment and management of cosmetics and personal care products, sunscreens are of emerging concern regarding both human and environmental health. Organic UV blockers in many sunscreens have been evidenced to undergo rapid photodegradation, induce dermal allergic reactions due to skin penetration, and to cause adverse effects on marine systems. While mineral UV-blockers may offer a safer alternative, their fate and impact and resulting regulation are still under consideration, largely related to the potential influence of nanotechnology-based products on both consumers and the environment. Nanometric titanium dioxide (TiO₂) UV-blockers have many advantages in terms of sun protection and asthetics (i.e., transparency). These UV-blockers typically consist of rutile nanoparticles coated with a primary mineral layer (silica or alumina) aimed at blocking the nanomaterial photoactivity and can include a secondary organic coating (e.g., stearic acid, methicone) aimed at favouring dispersion of the nanomaterial in the sunscreen formulation. The nanomaterials contained in the sunscreen can leave the skin either through a bathing of everyday usage, with subsequent release into rivers, lakes, seashores, and/or sewage treatment plants. The nanomaterial behaviour, fate and impact in these different systems is largely determined by its surface properties, (e.g. the nanomaterial coating type) and lifetime. The present work aims to develop the eco-design of sunscreens through the minimisation of risks associated with nanomaterials incorporated into the formulation. All stages of the sunscreen’s life cycle must be considered in this aspect, from its manufacture to its end-of-life, through its use by the consumer to its impact on the exposed environment. Reducing the potential release and/or toxicity of the nanomaterial from the sunscreen is a decisive criterion for its eco-design. TiO₂ UV-blockers of varied size and surface coating (e.g., stearic acid and silica) have been selected for this study. Hydrophobic TiO₂ UV-blockers (i.e., stearic acid-coated) were incorporated into a typical water-in-oil (w/o) formulation while hydrophilic, silica-coated TiO₂ UV-blockers were dispersed into an oil-in-water (o/w) formulation. The resulting sunscreens were characterised in terms of nanomaterial localisation, sun protection factor, and photo-passivation. The risk to the direct aquatic environment was assessed by evaluating the release of nanomaterials from the sunscreen through a simulated laboratory aging procedure. The size distribution, surface charge, and degradation state of the nano-composite by-products, as well as their nanomaterial concentration and colloidal behaviour were determined in a variety of aqueous environments (e.g., seawater and freshwater). Release of the hydrophobic nanocomposites into the aqueous environment was driven by oil droplet formation while hydrophilic nano-composites were readily dispersed. Ecotoxicity of the sunscreen by-products (from both w/o and o/w formulations) and their risk to marine organisms were assessed using coral symbiotes and tropical corals, evaluating both lethal and sublethal toxicities. The data dissemination and provided risk knowledge from the present work will help guide regulation related to nanomaterials in sunscreen, provide better information for consumers, and allow for easier decision-making for manufacturers.

Keywords: alteration, environmental fate, sunscreens, titanium dioxide nanoparticles

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1726 Restoring Urban South Africa through a Sustainable Green Infrastructure Approach

Authors: Z. Goosen, E. J. Cilliers

Abstract:

Referring to the entire green network within urban environments, at all spatial scales, green infrastructure is considered as an important constituent of sustainable development within urban areas through planning for a healthy environment and simultaneously improving quality of life for the people. Green infrastructure has made its appearance internationally in terms of the infrastructural urban environment focussing on ecological systems and sustaining society while building with nature. Within South Africa, the terminology of green infrastructure has, however, not continuously been entertained, mainly due to more pressing realities and challenges faced within urban areas of South Africa that include but are not limited to basic service provision, financial constraints and a lack of guiding policies and frameworks. But the notion of green infrastructure planning has changes, creating a newfound movement within urban areas of South Africa encouraging green infrastructure for urban resilience. Although green infrastructure is not an entirely new concept within the local context of South Africa, the benefits thereof constantly needs to be identified in order to measure the value of green infrastructure. Consequently challenges faces within urban areas of South Africa, in terms of human and nature, could be restored through focussing on a sustainable green infrastructure approach. This study does not focus on the pressing challenges and realities faced within urban areas of South Africa but rather aims solely on improving a green infrastructure approach within urban areas of South Africa. At the outset, the study will commence by introducing the concept of a green infrastructure approach by means of a local and international comparison. This will ensure an improved conceptual understanding of green infrastructure within a local South African context. The green infrastructure concept will be elaborated on through the inclusion of South African case study evaluations. The selected case studies will illustrate existing green infrastructure implementation within South Africa along with the benefits provided through the implementation thereof in terms of human (the people) and nature (the natural environment). As green infrastructure within South Africa continues to remain a fairly new concept with moderate levels of implementation thereof, room for improving on the approach in terms of implementation and maintenance exist. For this reason, the study will conclude with alternative green infrastructure suggestions and approaches to possibly be enforced within South Africa, led by international best practices.

Keywords: green infrastructure, international best practices, sustainability, urban South Africa

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1725 Effect of Selenium Source on Meat Quality of Bonsmara Bull Calves

Authors: J. van Soest, B. Bruneel, J. Smit, N. Williams, P. Swiegers

Abstract:

Selenium (Se) is an essential trace mineral involved in reducing oxidative stress, enhancing immune status, improving reproduction, and regulating growth. During finishing period, selenium supplementation can be applied to improve meat quality. Dietary selenium can be provided in inorganic or organic forms. Specifically, L-selenomethionine (organic selenium) allows for selenium storage in animal protein which supports the animal during periods of high oxidative stress. The objective of this study was to investigate the effects of synthetically produced, single amino acid, L-selenomethionine (Excential Selenium 4000, Orffa Additives BV) on production parameters, health status, and meat quality of Bonsmara bull calves. 24 calves, 7 months of age, completed a 60-day initial growing period at a commercial feedlot, after which they were transported to research station Rumen-8 (Bethlehem, South-Africa). After a ten-day adaptation period, the bulls were allocated to a control (n=12) or treatment (n=12) group. Each group was divided over 3 pens based on weight. Both groups received Total Mixed Ration supplemented with 5.25 mg Se/head per day. The control group was supplemented with sodium selenite as Se source, whilst the treatment group was supplemented with L-selenomethionine (Excential Selenium 4000, Orffa Additives BV). Animals were limited to 10 kg feed intake per head per day to ensure similar Se intake. Treatment period lasted 1.5 months. A beta-adrenergic agonist was included in the feed for the last 30 days. During the treatment period, average daily gain, average daily feed intake, and feed conversion ratio were recorded. Blood parameters were measured at day 1, day 25, and before slaughter (day 47). After slaughter, carcass weight, dressing percentage, grading, and meat quality (pH, tenderness, colour, odour, purge, proximate analyses, acid detergent fibre, and neutral detergent fibre) were determined. No differences between groups were found in performance. A higher number of animals with cortisol levels below detection limit (27.6 nmol/l) was recorded for the treatment group. Other blood parameters showed no differences. No differences were found regarding carcass weight and dressing percentage. Important parameters of meat quality were significantly improved in the treatment group: instrumental tenderness at 14 days ageing was 2.8 and 3.4 for treatment and control respectively (P=0.010), and a 0.5% decrease in purge (of fresh samples) was shown, 1.5% and 2.0% for treatment group and control respectively (p=0.029). Besides, pH was shown to be numerically reduced in the treatment group. In summary, supplementation with L-selenomethionine as selenium source improved meat quality compared to sodium selenite. Lower instrumental tenderness (Warner Bratzler Shear Force, WBSF) was recorded for the treatment group. This indicates less tough meat and highest consumer satisfaction. Regarding purge, control was just below 2.0%, an important threshold for consumer acceptation. Treatment group scored 0.5% lower for purge than control, indicating higher consumer satisfaction. The lower pH in the treatment group could be an indication of higher glycogen reserves in muscle which could contribute to a reduced risk of Dark Firm Dry carcasses. More animals showed cortisol levels below detection limit in the treatment group, indicating lower levels of stress when animals receive L-selenomethionine.

Keywords: calves, meat quality, nutrition, selenium

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1724 Adsorption and Corrosion Inhibition of New Synthesized Thiophene Schiff Base on Mild Steel in HCL Solution

Authors: H. Elmsellem, A. Aouniti, S. Radi, A. Chetouani, B. Hammouti

Abstract:

The synthesis of new organic molecules offers various molecular structures containing heteroatoms and substituents for corrosion protection in acid pickling of metals. The most synthesized compounds are the nitrogen heterocyclic compounds, which are known to be excellent complex or chelate forming substances with metals. The choice of the inhibitor is based on two considerations: first it could be synthesized conveniently from relatively cheap raw materials, secondly, it contains the electron cloud on the aromatic ring or, the electro negative atoms such as nitrogen and oxygen in the relatively long chain compounds. In the present study, (NE)‐2‐methyl‐N‐(thiophen‐2‐ylmethylidene) aniline(T) was synthesized and its inhibiting action on the corrosion of mild steel in 1 M hydrochloric acid was examined by different corrosion methods, such as weight loss, potentiodynamic polarization and electrochemical impedance spectroscopy (EIS). The experimental results suggest that this compound is an efficient corrosion inhibitor and the inhibition efficiency increases with the increase in inhibitor concentration. Adsorption of this compound on mild steel surface obeys Langmuir’s isotherm. Correlation between quantum chemical calculations and inhibition efficiency of the investigated compound is discussed using the Density Functional Theory method (DFT).

Keywords: mild steel, Schiff base, inhibition, corrosion, HCl, quantum chemical

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1723 Application of Box-Behnken Response Surface Design for Optimization of Essential Oil Based Disinfectant on Mixed Species Biofilm

Authors: Anita Vidacs, Robert Rajko, Csaba Vagvolgyi, Judit Krisch

Abstract:

With the optimization of a new disinfectant the number of tests could be decreased and the cost of processing too. Good sanitizers are eco-friendly and allow no resistance evolvement of bacteria. The essential oils (EOs) are natural antimicrobials, and most of them have the Generally Recognized As Safe (GRAS) status. In our study, the effect of the EOs cinnamon, marjoram, and thyme was investigated against mixed species bacterial biofilms of Escherichia coli, Listeria monocytogenes, Pseudomonas putida, and Staphylococcus aureus. The optimal concentration of EOs, disinfection time and level of pH were evaluated with the aid of Response Surface Box-Behnken Design (RSD) on 1 day and 7 days old biofilms on metal, plastic, and wood surfaces. The variable factors were in the range of 1-3 times of minimum bactericide concentration (MBC); 10-110 minutes acting time and 4.5- 7.5 pH. The optimized EO disinfectant was compared to industrial used chemicals (HC-DPE, Hypo). The natural based disinfectants were applicable; the acting time was below 30 minutes. EOs were able to eliminate the biofilm from the used surfaces except from wood. The disinfection effect of the EO based natural solutions was in most cases equivalent or better compared to chemical sanitizers used in food industry.

Keywords: biofilm, Box-Behnken design, disinfectant, essential oil

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1722 Growth of Nitella in Response to Cesium Exposure: Implication for Phytoremediation

Authors: Harun Rashid, Keerthi S. S. Atapaththu, Takashi Asaeda

Abstract:

Cesium (Cs) induced growth and stress response of Nitella were studied after exposure to four concentration of the metal; i.e. 0 (control), 0.001, 0.01, and 0.1 ppm Cs in growth media. Each treatment with three replicates were randomly allocated to 12 glass beakers in a complete randomize design and the experiment was continued for 30 days. At the end of the experiment, shoot length, cesium content, total chlorophyll, and plant stress response were compared. Anti-oxidant enzyme activities (peroxidase, catalase, and ascorbic peroxidase) and the concentration of H2O2 were measured to check plant stress. The longest shoot was found in control treatment (0 ppm Cs) and the shoot length of plants exposed to 0.001 ppm was statistically similar to that of control. Concentration of cesium in plants grown at 0.001, 0.01, and 0.1 ppm were significantly higher than those in control treatments. The antioxidant enzymes activities of plants exposed to cesium were significantly higher than those grown without any Cs (control). An elevated level of H2O2 concentration was also observed in former groups of plants. Further, the reduction in chlorophyll concentration and chlorophyll fluorescence in response to cesium exposure indicated the chronically damaged photosynthetic efficiency in cesium stressed Nitella.

Keywords: antioxidant enzymes, cesium, growth, Nitella, oxidative stress

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1721 Analysis of Social Factors for Achieving Social Resilience in Communities of Indonesia Special Economic Zone as a Strategy for Developing Program Management Frameworks

Authors: Inda Annisa Fauzani, Rahayu Setyawati Arifin

Abstract:

The development of Special Economic Zones in Indonesia cannot be separated from the development of the communities in them. In accordance with the SEZ's objectives as a driver of economic growth, the focus of SEZ development does not only prioritize investment receipts and infrastructure development. The community as one of the stakeholders must also be considered. This becomes a challenge when the development of an SEZ has the potential to have an impact on the community in it. These impacts occur due to changes in the development of the area in the form of changes in the main regional industries and changes in the main livelihoods of the community. As a result, people can feel threats and disturbances. The community as the object of development is required to be able to have resilience in order to achieve a synergy between regional development and community development. A lack of resilience in the community can eliminate the ability to recover from disturbances and difficulty to adapt to changes that occur in their area. Social resilience is the ability of the community to be able to recover from disturbances and changes that occur. The achievement of social resilience occurs when the community gradually has the capacity in the form of coping capacity, adaptive capacity, and transformative capacity. It is hoped that when social resilience is achieved, the community will be able to develop linearly with regional development so that the benefits of this development can have a positive impact on these communities. This study aims to identify and analyze social factors that influence the achievement of social resilience in the community in Special Economic Zones in Indonesia and develop a program framework for achieving social resilience capacity in the community so that it can be used as a strategy to support the successful development of Special Economic Zones in Indonesia that provide benefits to the local community. This study uses a quantitative research method approach. Questionnaires are used as research instruments which are distributed to predetermined respondents. Respondents in this study were determined by using purposive sampling of the people living in areas that were developed into Special Economic Zones. Respondents were given a questionnaire containing questions about the influence of social factors on the achievement of social resilience. As x variables, 42 social factors are provided, while social resilience is used as y variables. The data collected from the respondents is analyzed in SPSS using Spearman Correlation to determine the relation between x and y variables. The correlated factors are then used as the basis for the preparation of programs to increase social resilience capacity in the community.

Keywords: community development, program management, social factor, social resilience

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1720 Factors Affecting Ethical Leadership and Employee Affective Organizational Commitment: An Empirical Study

Authors: Sharmin Shahid, Zaher Zain

Abstract:

The purpose of this study is to explore and examines the theoretical frameworks of ethical leadership style and affective organizational commitment. Additionally, to investigate the extent to which employee orientation and ethical guidance either strengthen or weaken on the relationship between ethical leadership style and affective commitment. The study will also measure the mediating effects of leader’s integrity either influence to inspire and revival employee’s affective commitment or not. The methodology of the study comprised sample of 237 managers, departmental heads, top-level executives, and professors of several financial institutions, banks, and universities in Bangladesh who are directly related with decision making process of respective organization. A cross sectional research design will be used to examine the direct, moderating, and mediating analysis among the research key variables. Data were gathered based on personal administered questionnaire. The findings of the study will be significance because it will provide the real scenario of leadership style which leads to financial and strategic success of any organizations. In addition, the results will be interesting enough to find out either ethical leadership style have positive relationship with affective commitment or not. Employee-orientation and ethical guidance is a moderator to improve leadership style and affective commitment, whereas, leader’s integrity mediates the relationships between leadership style and affective organizational commitment to do the right thing in the right way for the betterment of entire organizational success. Research limitations of the study are the data collected by self administered questionnaire, a method with well-known shortcomings. Second, the study concentrated on financial institutions, banks top executives, and universities professors in Bangladesh. An important implication of the research is that the interesting findings will give some insight to the leadership style and helps management to focus on their management and leadership efficacy, as that could improve their affective organizational commitment. The findings will be original and unique value adding with the existing literature on leadership studies. The study is based on a comprehensive literature review. The results will be based on a sample of financial institutions, banks, and universities in Bangladesh. The research findings are useful to academics and corporate leaders of financial institutions, banks, and universities all over the world.

Keywords: affective organizational commitment, Bangladesh, ethical guidance, ethical leadership style

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1719 Chiral Ruthenium Aminophosphine and Phosphine Iminopyridine Complexes: Synthesis and Application to Asymmetric Hydrogenation and Transfer Hydrogenation

Authors: Littlelet N. Scarlet, Kamaluddin Abdur-Rashid, Paul T. Maragh, Tara Dasgupta

Abstract:

Aminophosphines are a privileged class of ancillary ligands with emerging importance in homogeneous catalysis. The unique combination of soft phosphorus (P) and hard nitrogen (N) centres affords a variety of transition metal complexes as potential pre-catalysts for synthetically useful reactions. Herein three ligand systems will be reported; two bidentate ligands - (S)-8-(diphenyl-phosphino)-1,2,3,4-tetrahydronaphthalen-1-amine, (S)THNANH2, and (Rc)-1-((Sp)-2-diphenylphosphino) ferrocenylethylamine, (RcSp)PPFNH2 - and a tridentate (Rc)-1-((Sp)-2-diphenylphosphino) ferrocenylimino-pyridine, (RcSp)PPFNNH2 ligand; the latter prepared from the condensation of selected ferrocene aminophosphines with pyridine-2-carboxaldehyde. Suitable combinations of these aminophosphine ligands with ruthenium precursors have afforded highly efficient systems for the asymmetric hydrogenation and transfer hydrogenation of selected ketones in 2-propanol. The Ru-(S)THNANH2 precatalyst was the most efficient in the asymmetric hydrogenation of selected ketones with 100% conversions within 4 hours at a catalyst loading of 0.1 mol%. The Ru-(RcSp)PPFNNH2 precatalyst was the most efficient in the asymmetric transfer hydrogenation of the ketones with conversions as high as 98% with 0.1 mol% catalyst. However, the enantioselectivities were generally low.

Keywords: aminophosphine, asymmetric hydrogenation, homogeneous catalysis, ruthenium (II), transfer hydrogenation

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1718 Process for Separating and Recovering Materials from Kerf Slurry Waste

Authors: Tarik Ouslimane, Abdenour Lami, Salaheddine Aoudj, Mouna Hecini, Ouahiba Bouchelaghem, Nadjib Drouiche

Abstract:

Slurry waste is a byproduct generated from the slicing process of multi-crystalline silicon ingots. This waste can be used as a secondary resource to recover high purity silicon which has a great economic value. From the management perspective, the ever increasing generation of kerf slurry waste loss leads to significant challenges for the photovoltaic industry due to the current low use of slurry waste for silicon recovery. Slurry waste, in most cases, contains silicon, silicon carbide, metal fragments and mineral-oil-based or glycol-based slurry vehicle. As a result, of the global scarcity of high purity silicon supply, the high purity silicon content in slurry has increasingly attracted interest for research. This paper presents a critical overview of the current techniques employed for high purity silicon recovery from kerf slurry waste. Hydrometallurgy is continuously a matter of study and research. However, in this review paper, several new techniques about the process of high purity silicon recovery from slurry waste are introduced. The purpose of the information presented is to improve the development of a clean and effective recovery process of high purity silicon from slurry waste.

Keywords: Kerf-loss, slurry waste, silicon carbide, silicon recovery, photovoltaic, high purity silicon, polyethylen glycol

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1717 Simultaneous Removal of Arsenic and Toxic Metals from Contaminated Soil: a Pilot-Scale Demonstration

Authors: Juan Francisco Morales Arteaga, Simon Gluhar, Anela Kaurin, Domen Lestan

Abstract:

Contaminated soils are recognized as one of the most pressing global environmental problems. As is one of the most hazardous elements: chronic exposure to arsenic has devastating effects on health, cardiovascular diseases, cancer, and eventually death. Pb, Zn and Cd are very highly toxic metals that affect almost every organ in the body. With this in mind, new technologies for soil remediation processes are urgently needed. Calcareous artificially contaminated soil containing 231 mg kg-1 As and historically contaminated with Pb, Zn and Cd was washed with a 1:1.5 solid-liquid ratio of 90 mM EDTA, 100 mM oxalic acid, and 50 mM sodium dithionite to remove 59, 75, 29, and 53% of As, Pb, Zn, and Cd, respectively. To reduce emissions of residual EDTA and chelated metals from the remediated soil, zero valent iron (ZVI) was added (1% w/w) to the slurry of the washed soil immediately prior to rinsing. Experimental controls were conducted without the addition of ZVI after remediation. The use of ZVI reduced metal leachability and minimized toxic emissions 21 days after remediation. After this time, NH4NO3 extraction was performed to determine the mobility of toxic elements in the soil. In addition, Unified Human BioaccessibilityMethod (UBM) was performed to quantify the bioaccessibility levels of metals in stimulated human gastric and gastrointestinal phases.

Keywords: soil remediation, soil science, soil washing, toxic metals removal

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1716 Preparation and Characterization of Modified ZnO Incorporated into Mesoporous MCM-22 Catalysts and Their Catalytic Performances of Crude Jatropha Oil to Biodiesel

Authors: Bashir Abubakar Abdulkadir, Anita Ramli, Lim Jun Wei, Yoshimitsu Uemura

Abstract:

In this study, the ZnO/MCM-22 catalyst with different ZnO loading were prepared using conventional wet impregnation process and the catalyst activity was tested for biodiesel production from Jatropha oil. The effects of reaction parameters with regards to catalyst activity were investigated. The synthesized catalysts samples were then characterized by X-ray diffraction (XRD) for crystal phase, Brunauer–Emmett–Teller (BET) for surface area, pore volume and pore size, Field Emission Scanning electron microscope attached to energy dispersive x-ray (FESEM/EDX) for morphology and elemental composition and TPD (NH3 and CO2) for basic and acidic properties of the catalyst. The XRD spectra couple with the EDX result shows the presence of ZnO in the catalyst confirming the positive intercalation of the metal oxide into the mesoporous MCM-22. The synthesized catalyst was confirmed to be mesoporous according to BET findings. Also, the catalysts can be considered as a bifunctional catalyst based on TPD outcomes. Transesterification results showed that the synthesized catalyst was highly efficient and effective to be used for biodiesel production from low grade oil such as Jatropha oil and other industrial application where the high fatty acid methyl ester (FAMEs) yield was achieved at moderate reaction conditions. It was also discovered that the catalyst can be used more than five (5) runs with little deactivation confirming the catalyst to be highly active and stable to the heat of reaction.

Keywords: MCM-22, synthesis, transesterification, ZnO

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1715 Evaluation of Nutritional Potential of Five Unexplored Wild Edible Food Plants from Eastern Himalayan Biodiversity Hotspot Region (India)

Authors: Pallabi Kalita, Hui Tag, Loxmi Jamoh, H. N. Sarma, A. K. Das

Abstract:

Wild edible food plants contain a number of organic phytochemical that have been linked to the promotion of good health. These plants used by the local people of Arunachal Pradesh (Northeast India) are found to have high nutritional potential to maintain general balance diet. A study was conducted to evaluate the nutritional potential of five commonly found, unexplored wild food plants namely, Piper pedicellatum C. DC (leaves), Gonostegia hirta (Blume ex Hassk.) Miq. (leaves), Mussaenda roxburghii Hook. f. (leaves), Solanum spirale Roxb. (leaves and fruits) and Cyathea spinulosa Wall. ex Hook. (pith portion and tender rachis) from East Siang District of Arunachal Pradesh Northeast (India) for ascertaining their suitability for utilization as supplementary food. Results of study revealed that P. pedicellatum, C. spinulosa, and S. spirale (leaves) are the most promising species which have high nutritional content out of the five wild food plants investigated which is required for the normal growth and development of human.

Keywords: wild edible plants, gross energy, Gonostegia hirta, Cyathea spinulosa

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1714 Cellulose Acetate/Polyacrylic Acid Filled with Nano-Hydroxapatite Composites: Spectroscopic Studies and Search for Biomedical Applications

Authors: E. M. AbdelRazek, G. S. ElBahy, M. A. Allam, A. M. Abdelghany, A. M. Hezma

Abstract:

Polymeric biocomposite of hydroxyapatite/polyacrylic acid were prepared and their thermal and mechanical properties were improved by addition of cellulose acetate. FTIR spectroscopy technique and X-ray diffraction analysis were employed to examine the physical and chemical characteristics of the biocomposites. Scanning electron microscopy shows a uniform distribution of HAp nano-particles through the polymeric matrix of two organic/inorganic composites weight ratios (60/40 and 70/30), at which the material crystallinity reaches a considerable value appropriate for the needed applications were studied and revealed that the HAp nano-particles are uniformly distributed in the polymeric matrix. Kinetic parameters were determined from the weight loss data using non isothermal thermogravimetric analysis (TGA). Also, the main degradation steps were described and discussed. The mechanical properties of composites were evaluated by measuring tensile strength and elastic modulus. The data indicate that the addition of cellulose acetate can make homogeneous composites scaffold significantly resistant to higher stress. Elastic modulus of the composites was also improved by the addition of cellulose acetate, making them more appropriate for bioapplications.

Keywords: biocomposite, chemical synthesis, infrared spectroscopy, mechanical properties

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1713 Developing Cause-effect Model of Urban Resilience versus Flood in Karaj City using TOPSIS and Shannon Entropy Techniques

Authors: Mohammad Saber Eslamlou, Manouchehr Tabibian, Mahta Mirmoghtadaei

Abstract:

The history of urban development and the increasing complexities of urban life have long been intertwined with different natural and man-made disasters. Sometimes, these unpleasant events have destroyed the cities forever. The growth of the urban population and the increase of social and economic resources in the cities increased the importance of developing a holistic approach to dealing with unknown urban disasters. As a result, the interest in resilience has increased in most of the scientific fields, and the urban planning literature has been enriched with the studies of the social, economic, infrastructural, and physical abilities of the cities. In this regard, different conceptual frameworks and patterns have been developed focusing on dimensions of resilience and different kinds of disasters. As the most frequent and likely natural disaster in Iran is flooding, the present study aims to develop a cause-effect model of urban resilience against flood in Karaj City. In this theoretical study, desk research and documentary studies were used to find the elements and dimensions of urban resilience. In this regard, 6 dimensions and 32 elements were found for urban resilience and a questionnaire was made by considering the requirements of TOPSIS techniques (pairwise comparison). The sample of the research consisted of 10 participants who were faculty members, academicians, board members of research centers, managers of the Ministry of Road and Urban Development, board members of New Towns Development Company, experts, and practitioners of consulting companies who had scientific and research backgrounds. The gathered data in this survey were analyzed using TOPSIS and Shannon Entropy techniques. The results show that Infrastructure/Physical, Social, Organizational/ Institutional, Structural/Physical, Economic, and Environmental dimensions are the most effective factors in urban resilience against floods in Karaj, respectively. Finally, a comprehensive model and a systematic framework of factors that affect the urban resilience of Karaj against floods was developed. This cause – effect model shows how different factors are related and influence each other, based on their connected structure and preferences.

Keywords: urban resilience, TOPSIS, Shannon entropy, cause-effect model of resilience, flood

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1712 1,8-Naphthalimide Substituted 4,4-Difluoroboradiaza-S-Indacene Dyads: Synthesis, Structure, Properties and Live-Cell Imaging

Authors: Madhurima Poddar, Vinay Sharma, Shaikh M. Mobin, Rajneesh Misra

Abstract:

Three 1,8-naphthalimide (NPI) substituted 4,4-difluoroboradiaza-s-indacene (BODIPY) dyads were synthesized via Pd-catalyzed Sonogashira cross-coupling reaction of ethynyl substituted NPI with the meso-, β- and α-halogenated BODIPYs, respectively. The photophysical and electrochemical data reveals considerable electronic communication between the BODIPY and NPI moieties. The electronic absorption spectrum reveals that the substitution of NPI at α position of BODIPY exhibit better electronic communication between the NPI and the BODIPY units. The electronic structures of all the dyads exhibit planar geometries which are in a good correlation with the structures obtained from single crystal X-ray diffraction. The crystal structures of the dyads exhibit interesting supramolecular interactions. The dyads show good cytocompatibility with the potential of multicolor live-cell imaging; making them excellent candidates for biological applications. The work provides an important strategy of screening the substitution pattern at different position of BODIPYs which will be useful for the design of BODIPY based organic molecules for various optoelectronic applications as well as bio-imaging.

Keywords: bio-imaging studies, cross-coupling, cyclic voltammetry, density functional calculations, fluorescence spectra, single crystal XRD, UV/Vis spectroscopy

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1711 Study of the Removal of a Red Dye Acid and Sodium Bentonite Raw

Authors: N. Ouslimani, M. T. Abadlia

Abstract:

Wastewater from manufacturing industries are responsible for many organic micropollutants such as some detergents and dyes. It is estimated that 10-15 % of these chemical compounds in the effluents are discharged. In the method of dyeing the dyes are often used in excess to improve the dye and thereby the waste water are highly concentrated dye. The treatment of effluents containing dye has become a necessity given its negative repercussions on ecosystems mainly due to the pollutant nature of synthetic dyes and particularly soluble dyes such as acid dyes. Technology adsorptive separation is now a separation technologies of the most important treatments. The choice led to the use of bentonite occurs in order to use an equally effective and less costly than replacing charcoal. This choice is also justified by the importance of the material developed by, the possibility of cation exchange and high availability in our country surface. During this study, therefore, we test the clay, the main constituent is montmorillonite, whose most remarkable properties are its swelling resulting from the presence of water in the space between the sheets and the fiber structure to the adsorption of acid dye "red Bemacid. "The study of various parameters i.e. time, temperature, and pH showed that the adsorption is more favorable to the temperature of 19 °C for 240 minutes at a Ph equal to 2.More styles and Langmuir adsorption Freundlich were applied to describe the isotherms. The results show that sodium bentonite seems to affect the ability and effectiveness to adsorb colorant.Les ultimate quantities are respectively 0.629 mg/g and 0.589 mg/g for sodium bentonite and bentonite gross.

Keywords: Bentonite, treatment of polluted water, acid dyes, adsorption

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1710 Removal of Heavy Metals from Aqueous Solutions by Low-Cost Materials: A Review

Authors: I. Nazari, B. Shaabani, P. Abaasifar

Abstract:

In small quantities certain heavy metals are nutritionally essential for a healthy life. The heavy metals linked most often to human poisoning are lead, mercury, arsenic, and cadmium. Other heavy metals including copper, zinc and chromium are actually required by the body in small quantity but can also be toxic in large doses. Nowadays, we have contamination to this heavy metals in some untreated industrial waste waters and even in several populated cities drinking waters around the world. The contamination of ground and underground water sources to heavy metals can be concentrated and travel up to food chain by drinking water and agricultural products. In recent years, the need for safe and economical methods for removal of heavy metals from contaminated water has necessitated research interest towards the finding low-cost alternatives. Bio-adsorbents have emerged as low-cost and efficient materials for the removal of heavy metals from waste and ground waters. The bio-adsorbents have an affinity for heavy metals ions to form metal complexes or chelates due to having functional groups including carboxyl, hydroxyl, imidazole, and etc. The objective of this study is to review researches in less expensive adsorbents and their utilization possibilities for various low-cost bio-adsorbents such as coffee beans, rice husk, and saw dust for the removal of heavy metals from contaminated waters.

Keywords: heavy metals, water pollution, bio-adsorbents, low cost adsorbents

Procedia PDF Downloads 327
1709 New Mahalle – A More Urban Green Inclusive Neighborhood

Authors: Eirini Oikonomopoulou

Abstract:

Paper is dealing with gentrification of a poor central historic district of Fener and Balat in Istanbul, Turkey and propose ålans and principles of a neighborhood. Istanbul is located in a special geographic place, just in the meeting of Europe and Asia and it has a long and great history, facts that had affected the urban form of the city. Trough the time different civilizations inhabited in the city and they changed it by giving different character to its parts. The modernization of Istanbul brought western ideas into the historic organic urban fabric and put in the first priority the need for a clear and strong car-road/highway network in order to improve the car accessibility along the city. Following that model, transformation of public spaces was based on the driving experience. New public spaces was formulated to be the new symbol of Turkish Republic, to give a beautiful and clean image of the modern Turkish city, as well as work as landmarks across the highway network. Even if city is upgraded, bad quality neighborhoods still exist, far and near to the historic city center. One of them is Fener/Balat, which is located in Fatih district on the European side of Istanbul. This project aims to analyze the urban qualities of that neighborhood (mahalle) and propose a better, qualitative urban space towards a denser, greener and more inclusive neighborhood which could be an example for the whole city.

Keywords: urban design, upgrade neighborhood, Istanbul, sustanability

Procedia PDF Downloads 484
1708 Role of Nano-Technology on Remediation of Poly- and Perfluoroalkyl Substances Contaminated Soil and Ground Water

Authors: Leila Alidokht

Abstract:

PFAS (poly- and perfluoroalkyl substances) are a large collection of environmentally persistent organic chemicals of industrial origin that have a negative influence on human health and ecosystems. Many distinct PFAS are being utilized in a wide range of applications (on the order of thousands), and there is no comprehensive source of information on the many different compounds and their roles in diverse applications. Facilities are increasingly looking into ways to reduce waste from cleanup projects. PFAS are widespread in the environment, have been found in a wide range of human biomonitoring investigations, and are a rising source of regulatory concern for federal, state, and local governments. Nanotechnology has the potential to contribute considerably to the creation of a cleaner, greener technologies with considerable environmental and health benefits. Nanotechnology approaches are being studied for their potential to provide pollution management and mitigation options, as well as to increase the effectiveness of standard environmental cleanup procedures. Diversified nanoparticles have shown useful in removing certain pollutants from their original environment, such as sewage spills and landmines. Furthermore, they have a low hazardous effect during production rates and can thus be thoroughly explored in the future to make them more compatible with lower production costs.

Keywords: PFOS, PFOA, PFAS, soil remediation

Procedia PDF Downloads 72
1707 The Structural and Electrical Properties of Cadmium Implanted Silicon Diodes at Room Temperature

Authors: J. O. Bodunrin, S. J. Moloi

Abstract:

This study reports on the x-ray crystallography (XRD) structure of cadmium-implanted p-type silicon, the current-voltage (I-V) and capacitance-voltage (C-V) characteristics of unimplanted and cadmium-implanted silicon-based diodes. Cadmium was implanted at the energy of 160 KeV to the fluence of 10¹⁵ ion/cm². The results obtained indicate that the diodes were well fabricated, and the introduction of cadmium results in a change in behavior of the diodes from normal exponential to ohmic I-V behavior. The C-V measurements, on the other hand, show that the measured capacitance increased after cadmium doping due to the injected charge carriers. The doping density of the p-Si material and the device's Schottky barrier height was extracted, and the doping density of the undoped p-Si material increased after cadmium doping while the Schottky barrier height reduced. In general, the results obtained here are similar to those obtained on the diodes fabricated on radiation-hard material, indicating that cadmium is a promising metal dopant to improve the radiation hardness of silicon. Thus, this study would assist in adding possible options to improve the radiation hardness of silicon to be used in high energy physics experiments.

Keywords: cadmium, capacitance-voltage, current-voltage, high energy physics experiment, x-ray crystallography, XRD

Procedia PDF Downloads 113
1706 Preparation and Characterization of the TiO₂ Photocatalytic Membrane for the Degradation of Reactive Orange 16 Dye

Authors: Shruti Sakarkar, Jega Jegatheesan, Srinivasan Madapusi

Abstract:

Photocatalytic membranes have shown great potential for the removal of an organic and inorganic pollutant from wastewater as it combines the degradation and antibacterial properties from photocatalysis and physical separation by the membrane in a single unit. Incorporation of the semiconductor in membrane structure results in enhancing the performance and the properties of the membrane. In this study porous ultrafiltration polyvinylidene fluoride (PVDF) membranes with entrapped TiO₂ nanoparticle were prepared by phase inversion method and further used for the degradation of reactive orange 16 (RO16). Prepared photocatalytic membranes were characterized by the scanning electron microscope (SEM), energy dispersive spectroscopy (EDS), contact angle, and atomic force microscope (AFM). The addition of TiO₂ nanopartparticles improves the strength and thermal stability of the membrane. In particular hydrophilicity and permeability increases with the increase of TiO₂ nanoparticles into the membrane. The photocatalytic membrane achieves 80-85% degrdation of RO16. The impact of different parameters such as pH, concentration of photocatalyst, dye concentration and effect of H₂O₂ were analysed. The best conditions for dye degradation were an initial dye concentration of 50 mg/L, with a membrane containing TiO₂ loading of 2wt%. It was observed that in the presence of H₂O₂, degradation increases with increasing H₂O₂ concentration and reached up to 95-98%. The high quality permeates obtained from the photocatalytic membrane can be reused.

Keywords: photocatalytic membrane, TiO₂, PVDF, nanoparticles

Procedia PDF Downloads 136
1705 Effect of Planting Techniques on Mangrove Seedling Establishment in Kuwait Bay

Authors: L. Al-Mulla, B. M. Thomas, N. R. Bhat, M. K. Suleiman, P. George

Abstract:

Mangroves are halophytic shrubs habituated in the intertidal zones in the tropics and subtropics, forming a complex and highly dynamic coastal ecosystem. Historical evidence indicating the existence followed by the extinction of mangrove in Kuwait; hence, continuous projects have been established to reintroduce this plant to the marine ecosystem. One of the major challenges in establishing large-scale mangrove plantations in Kuwait is the very high rate of seedling mortality, which should ideally be less than 20%. This study was conducted at three selected locations in the Kuwait bay during 2016-2017, to evaluate the effect of four planting techniques on mangrove seedling establishment. Coir-pillow planting technique, comp-mat planting technique, and anchored container planting technique were compared with the conventional planting method. The study revealed that the planting techniques significantly affected the establishment of mangrove seedlings in the initial stages of growth. Location-specific difference in seedling establishment was also observed during the course of the study. However, irrespective of the planting techniques employed, high seedling mortality was observed in all the planting locations towards the end of the study; which may be attributed to the physicochemical characteristics of the mudflats selected.

Keywords: Avicennia marina (Forsk.) Vierh, coastal pollution, heavy metal accumulation, marine ecosystem, sedimentation, tidal inundation

Procedia PDF Downloads 131
1704 Study of the Antimicrobial Activity of the Extract of the Eucalyptus camaldulensis stemming from the Algerian Northeast

Authors: Meksem Nabila, Bordjiba Ouahiba, Meraghni Messaouda, Meksem Amara Leila, Djebar Mohhamed Reda

Abstract:

The problems of protection of the cultures are being more and more important that they interest great number of farmers and scientists because of the excessive use of the organic phytosanitary products of synthesis that causes fatal damages on the environment. To reduce the inconveniences produced by these pesticides, the use of "biopesticides" originated from plants could be an alternative. The aim of this work is the valuation of a botanical species: Eucalyptus camaldulensis from Northeastern Algeria which extracts are supposed to have an antimicrobial activity, similar to pesticides. The extraction of secondary metabolites from the leaves of E. camaldulensis was realized using methanol and water, and measurements of total polyphenols were made by spectrometric method. Determination of the antimicrobial activity of the extracts at issue was realized in vitro on phyto-pathogenic fungal and bacterial stumps. Tests of comparison were included in the essays by using the chemical pesticidal products of synthesis. The obtained results show that the plant contains polyphenols with an efficiency mattering of the order of 22 %. These polyphenols have a strong fungicidal and bactericidal pesticidal activity against various microbial stumps and the values of the zones of inhibition are more important compared with that obtained in the presence of the chemicals of synthesis (fungicide).

Keywords: eucalyptus camaldulensis, biopesticide, polyphenols, antimicrobial activity

Procedia PDF Downloads 403
1703 Challenging Human Trade in Sub-Saharan Africa and Beyond: A Foresight Approach to Contextualizing and Understanding the Consequences of Sub-Saharan Africa’s Demographic Emergence

Authors: Ricardo Schnug

Abstract:

This paper puts the transnational crime of human trafficking in the context of Sub-Saharan Africa and its quickly growing youth bulge. By mapping recent and concurrent trends and emerging issues, it explores the implications that it has not only for the region itself but also for the greater global dynamics of the issue. Through the application of Causal Layered Analysis to various alternative future scenarios as well as the identification of the core narrative surrounding the international discourse, it is possible to understand more deeply the forces that underlie future trafficking and what change becomes possible. With the provision of a reconstructed narrative that avoids the current blind spots, this research points out the need for a new and organic leadership paradigm that allows for a more holistic and future-oriented inquiry about socio-economic and political change and what it entails for a transnational crime such as human trafficking. 'Ubuntu' as a social and leadership philosophy then, provides the principles needed for creating this path towards a truly preferred future. Furthermore, this paper inspires follow-up research and the continuous monitoring and transdisciplinary research of this region’s demographic emergence as well as its possible consequences that have been explored in this inquiry.

Keywords: causal layered analysis, emerging issues, human trafficking, scenarios, sub-Saharan Africa

Procedia PDF Downloads 169
1702 Simulation of Single-Track Laser Melting on IN718 using Material Point Method

Authors: S. Kadiyala, M. Berzins, D. Juba, W. Keyrouz

Abstract:

This paper describes the Material Point Method (MPM) for simulating a single-track laser melting process on an IN718 solid plate. MPM, known for simulating challenging multiphysics problems, is used to model the intricate thermal, mechanical, and fluid interactions during the laser sintering process. This study analyzes the formation of single tracks, exploring the impact of varying laser parameters such as speed, power, and spot diameter on the melt pool and track formation. The focus is on MPM’s ability to accurately simulate and capture the transient thermo-mechanical and phase change phenomena, which are critical in predicting the cooling rates before and after solidification of the laser track and the final melt pool geometry. The simulation results are rigorously compared with experimental data (AMB2022 benchmarks), demonstrating the effectiveness of MPM in replicating the physical processes in laser sintering. This research highlights the potential of MPM in advancing the understanding and simulation of melt pool physics in metal additive manufacturing, paving the way for optimized process parameters and improved material performance.

Keywords: dditive manufacturing simulation, material point method, phase change, melt pool physics

Procedia PDF Downloads 39
1701 Linking the Genetic Signature of Free-Living Soil Diazotrophs with Process Rates under Land Use Conversion in the Amazon Rainforest

Authors: Rachel Danielson, Brendan Bohannan, S.M. Tsai, Kyle Meyer, Jorge L.M. Rodrigues

Abstract:

The Amazon Rainforest is a global diversity hotspot and crucial carbon sink, but approximately 20% of its total extent has been deforested- primarily for the establishment of cattle pasture. Understanding the impact of this large-scale disturbance on soil microbial community composition and activity is crucial in understanding potentially consequential shifts in nutrient or greenhouse gas cycling, as well as adding to the body of knowledge concerning how these complex communities respond to human disturbance. In this study, surface soils (0-10cm) were collected from three forests and three 45-year-old pastures in Rondonia, Brazil (the Amazon state with the greatest rate of forest destruction) in order to determine the impact of forest conversion on microbial communities involved in nitrogen fixation. Soil chemical and physical parameters were paired with measurements of microbial activity and genetic profiles to determine how community composition and process rates relate to environmental conditions. Measuring both the natural abundance of 15N in total soil N, as well as incorporation of enriched 15N2 under incubation has revealed that conversion of primary forest to cattle pasture results in a significant increase in the rate of nitrogen fixation by free-living diazotrophs. Quantification of nifH gene copy numbers (an essential subunit encoding the nitrogenase enzyme) correspondingly reveals a significant increase of genes in pasture compared to forest soils. Additionally, genetic sequencing of both nifH genes and transcripts shows a significant increase in the diversity of the present and metabolically active diazotrophs within the soil community. Levels of both organic and inorganic nitrogen tend to be lower in pastures compared to forests, with ammonium rather than nitrate as the dominant inorganic form. However, no significant or consistent differences in total, extractable, permanganate-oxidizable, or loss-on-ignition carbon are present between the two land-use types. Forest conversion is associated with a 0.5- 1.0 unit pH increase, but concentrations of many biologically relevant nutrients such as phosphorus do not increase consistently. Increases in free-living diazotrophic community abundance and activity appear to be related to shifts in carbon to nitrogen pool ratios. Furthermore, there may be an important impact of transient, low molecular weight plant-root-derived organic carbon on free-living diazotroph communities not captured in this study. Preliminary analysis of nitrogenase gene variant composition using NovoSeq metagenomic sequencing indicates that conversion of forest to pasture may significantly enrich vanadium-based nitrogenases. This indication is complemented by a significant decrease in available soil molybdenum. Very little is known about the ecology of diazotrophs utilizing vanadium-based nitrogenases, so further analysis may reveal important environmental conditions favoring their abundance and diversity in soil systems. Taken together, the results of this study indicate a significant change in nitrogen cycling and diazotroph community composition with the conversion of the Amazon Rainforest. This may have important implications for the sustainability of cattle pastures once established since nitrogen is a crucial nutrient for forage grass productivity.

Keywords: free-living diazotrophs, land use change, metagenomic sequencing, nitrogen fixation

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1700 Biomedical Application of Green Biosynthesis Magnetic Iron Oxide (Fe3O4) Nanoparticles Using Seaweed (Sargassum muticum) Aqueous Extract

Authors: Farideh Namvar, Rosfarizan Mohamed

Abstract:

In the field of nanotechnology, the use of various biological units instead of toxic chemicals for the reduction and stabilization of nanoparticles, has received extensive attention. This use of biological entities to create nanoparticles has designated as “Green” synthesis and it is considered to be far more beneficial due to being economical, eco-friendly and applicable for large-scale synthesis as it operates on low pressure, less input of energy and low temperatures. The lack of toxic byproducts and consequent decrease in degradation of the product renders this technique more preferable over physical and classical chemical methods. The variety of biomass having reduction properties to produce nanoparticles makes them an ideal candidate for fabrication. Metal oxide nanoparticles have been said to represent a "fundamental cornerstone of nanoscience and nanotechnology" due to their variety of properties and potential applications. However, this also provides evidence of the fact that metal oxides include many diverse types of nanoparticles with large differences in chemical composition and behaviour. In this study, iron oxide nanoparticles (Fe3O4-NPs) were synthesized using a rapid, single step and completely green biosynthetic method by reduction of ferric chloride solution with brown seaweed (Sargassum muticum) water extract containing polysaccharides as a main factor which acts as reducing agent and efficient stabilizer. Antimicrobial activity against six microorganisms was tested using well diffusion method. The resulting S-IONPs are crystalline in nature, with a cubic shape. The average particle diameter, as determined by TEM, was found to be 18.01 nm. The S-IONPs were efficiently inhibited the growth of Listeria monocytogenes, Escherichia coli and Candida species. Our favorable results suggest that S-IONPs could be a promising candidate for development of future antimicrobial therapies. The nature of biosynthesis and the therapeutic potential by S-IONPs could pave the way for further research on design of green synthesis therapeutic agents, particularly nanomedicine, to deal with treatment of infections. Further studies are needed to fully characterize the toxicity and the mechanisms involved with the antimicrobial activity of these particles. Antioxidant activity of S-IONPs synthesized by green method was measured by ABTS (2, 2'-azino-bis (3-ethylbenzothiazoline-6-sulphonic acid) (IC50= 1000µg) radical scavenging activity. Also, with the increasing concentration of S-IONPs, catalase gene expression compared to control gene GAPDH increased. For anti-angiogenesis study the Ross fertilized eggs were divided into four groups; the control and three experimental groups. The gelatin sponges containing albumin were placed on the chorioalantoic membrane and soaked with different concentrations of S-IONPs. All the cases were photographed using a photo stereomicroscope. The number and the lengths of the vessels were measured using Image J software. The crown rump (CR) and weight of the embryo were also recorded. According to the data analysis, the number and length of the blood vessels, as well as the CR and weight of the embryos reduced significantly compared to the control (p < 0.05), dose dependently. The total hemoglobin was quantified as an indicator of the blood vessel formation, and in the treated samples decreased, which showed its inhibitory effect on angiogenesis.

Keywords: anti-angiogenesis, antimicrobial, antioxidant, biosynthesis, iron oxide (fe3o4) nanoparticles, sargassum muticum, seaweed

Procedia PDF Downloads 295
1699 Simulation and Experimental Research on Pocketing Operation for Toolpath Optimization in CNC Milling

Authors: Rakesh Prajapati, Purvik Patel, Avadhoot Rajurkar

Abstract:

Nowadays, manufacturing industries augment their production lines with modern machining centers backed by CAM software. Several attempts are being made to cut down the programming time for machining complex geometries. Special programs/software have been developed to generate the digital numerical data and to prepare NC programs by using suitable post-processors for different machines. By selecting the tools and manufacturing process then applying tool paths and NC program are generated. More and more complex mechanical parts that earlier were being cast and assembled/manufactured by other processes are now being machined. Majority of these parts require lots of pocketing operations and find their applications in die and mold, turbo machinery, aircraft, nuclear, defense etc. Pocketing operations involve removal of large quantity of material from the metal surface. The modeling of warm cast and clamping a piece of food processing parts which the used of Pro-E and MasterCAM® software. Pocketing operation has been specifically chosen for toolpath optimization. Then after apply Pocketing toolpath, Multi Tool Selection and Reduce Air Time give the results of software simulation time and experimental machining time.

Keywords: toolpath, part program, optimization, pocket

Procedia PDF Downloads 271
1698 Theoretical Study of Acetylation of P-Methylaniline Catalyzed by Cu²⁺ Ions

Authors: Silvana Caglieri

Abstract:

Theoretical study of acetylation of p-methylaniline catalyzed by Cu2+ ions from the analysis of intermediate of the reaction was carried out. The study of acetylation of amines is of great interest by the utility of its products of reaction and is one of the most frequently used transformations in organic synthesis as it provides an efficient and inexpensive means for protecting amino groups in a multistep synthetic process. Acetylation of amine is a nucleophilic substitution reaction. This reaction can be catalyzed by Lewis acid, metallic ion. In reaction mechanism, the metallic ion formed a complex with the oxygen of the acetic anhydride carbonyl, facilitating the polarization of the same and the successive addition of amine at the position to form a tetrahedral intermediate, determining step of the rate of the reaction. Experimental work agreed that this reaction takes place with the formation of a tetrahedral intermediate. In the present theoretical work were investigated the structure and energy of the tetrahedral intermediate of the reaction catalyzed by Cu2+ ions. Geometries of all species involved in the acetylation were made and identified. All of the geometry optimizations were performed by the method at the DFT/B3LYP level of theory and the method MP2. Were adopted the 6-31+G* basis sets. Energies were calculated using the Mechanics-UFF method. Following the same procedure it was identified the geometric parameters and energy of reaction intermediate. The calculations show 61.35 kcal/mol of energy for the tetrahedral intermediate and the energy of activation for the reaction was 15.55 kcal/mol.

Keywords: amides, amines, DFT, MP2

Procedia PDF Downloads 255