Search results for: Noise Sources
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 4980

Search results for: Noise Sources

1770 Polyhydroxybutyrate Production in Bacteria Isolated from Estuaries along the Eastern Coast of India

Authors: Shubhashree Mahalik, Dhanesh Kumar, Jatin Kumar Pradhan

Abstract:

Odisha is one of the coastal states situated on the eastern part of India with 480 km long coastline. The coastal Odisha is referred to as "Gift of Six Rivers". Balasore, a major coastal district of Odisha is bounded by Bay of Bengal in the East having 26 km long seashore. It is lined with several estuaries rich in biodiversity.Several studies have been carried out on the macro flora and fauna of this area but very few documented information are available regarding microbial biodiversity. In the present study, an attempt has been made to isolate and identify bacteria found along the estuaries of Balasore.Many marine microorganisms are sources of natural products which makes them potential industrial organisms. So the ability of the isolated bacteria to secrete one such industrially significant product, PHB (Polyhydroxybutyrate) has been elucidated. Several rounds of sampling, pure culture, morphological, biochemical and phylogenetic screening led to the identification of two PHB producing strains. Isolate 5 was identified to be Brevibacillus sp. and has maximum similarity to Brevibacillus parabrevis (KX83268). The isolate was named as Brevibacillus sp.KEI-5. Isolate 8 was identified asLysinibacillus sp. having closest similarity withLysinibacillus boroni-tolerance (KP314269) and named as Lysinibacillus sp. KEI-8.Media, temperature, carbon, nitrogen and salinity requirement were optimized for both isolates. Submerged fermentation of both isolates in Terrific Broth media supplemented with optimized carbon and nitrogen source at 37°C led to significant accumulation of PHB as detected by colorimetric method.

Keywords: Bacillus, estuary, marine, Odisha, polyhydroxy butyrate

Procedia PDF Downloads 344
1769 Susceptibility Assessment and Genetic Diversity of Iranian and CIMMYT Wheat Genotypes to Common Root Rot Disease Bipolaris sorokiniana

Authors: Mehdi Nasr Esfahani, Abdal-Rasool Gholamalian, Abdelfattah A. Dababat

Abstract:

Wheat, Triticum aestivum L. is one of the most important and strategic crops in the human diet. Several diseases threaten this particular crop. Common root rot disease of wheat by a fungal agent, Bipolaris sorokiniana is one of the important diseases, causing considerable losses worldwide. Resistant sources are the only feasible and effective method of control for managing diseases. In this study, the response of 33 domestic and exotic wheat genotypes, including cultivars and promising lines were screened to B. sorokiniana at greenhouse and field conditions, based on five scoring scale indexes of 0 to 100 severity percentage. The screening was continued on resistant wheat genotypes and repeated several times to confirm the greenhouse and field results. Statistical and cluster analysis of data was performed using SAS and SPSS software, respectively. The results showed that, the response of wheat genotypes to the disease in the greenhouse and field conditions was highly significant. The highest rate of common root rot disease infection, B. sorokiniana in the greenhouse and field, was of CVS. Karkheh and Beck Cross-Roshan with 60.83% and 59.16% disease severity respectively, and the lowest one were in cv. Alvand with 18.33%, followed by cv. Baharan with 19.16% disease severity, with a highly significant difference respectively. The remaining wheat genotypes were located in between these two highest and lowest infected groups to B. sorokiniana significantly. There was a high correlation coefficient between the related statistical groups and cluster analysis.

Keywords: wheat, rot, root, crown, fungus, genotype, resistance

Procedia PDF Downloads 125
1768 Text Emotion Recognition by Multi-Head Attention based Bidirectional LSTM Utilizing Multi-Level Classification

Authors: Vishwanath Pethri Kamath, Jayantha Gowda Sarapanahalli, Vishal Mishra, Siddhesh Balwant Bandgar

Abstract:

Recognition of emotional information is essential in any form of communication. Growing HCI (Human-Computer Interaction) in recent times indicates the importance of understanding of emotions expressed and becomes crucial for improving the system or the interaction itself. In this research work, textual data for emotion recognition is used. The text being the least expressive amongst the multimodal resources poses various challenges such as contextual information and also sequential nature of the language construction. In this research work, the proposal is made for a neural architecture to resolve not less than 8 emotions from textual data sources derived from multiple datasets using google pre-trained word2vec word embeddings and a Multi-head attention-based bidirectional LSTM model with a one-vs-all Multi-Level Classification. The emotions targeted in this research are Anger, Disgust, Fear, Guilt, Joy, Sadness, Shame, and Surprise. Textual data from multiple datasets were used for this research work such as ISEAR, Go Emotions, Affect datasets for creating the emotions’ dataset. Data samples overlap or conflicts were considered with careful preprocessing. Our results show a significant improvement with the modeling architecture and as good as 10 points improvement in recognizing some emotions.

Keywords: text emotion recognition, bidirectional LSTM, multi-head attention, multi-level classification, google word2vec word embeddings

Procedia PDF Downloads 168
1767 A Key Parameter in Ocean Thermal Energy Conversion Plant Design and Operation

Authors: Yongjian Gu

Abstract:

Ocean thermal energy is one of the ocean energy sources. It is a renewable, sustainable, and green energy source. Ocean thermal energy conversion (OTEC) applies the ocean temperature gradient between the warmer surface seawater and the cooler deep seawater to run a heat engine and produce a useful power output. Unfortunately, the ocean temperature gradient is not big. Even in the tropical and equatorial regions, the surface water temperature can only reach up to 28oC and the deep water temperature can be as low as 4oC. The thermal efficiency of the OTEC plants, therefore, is low. In order to improve the plant thermal efficiency by using the limited ocean temperature gradient, some OTEC plants use the method of adding more equipment for better heat recovery, such as heat exchangers, pumps, etc. Obviously, the method will increase the plant's complexity and cost. The more important impact of the method is the additional equipment needs to consume power too, which may have an adverse effect on the plant net power output, in turn, the plant thermal efficiency. In the paper, the author first describes varied OTEC plants and the practice of using the method of adding more equipment for improving the plant's thermal efficiency. Then the author proposes a parameter, plant back works ratio ϕ, for measuring if the added equipment is appropriate for the plant thermal efficiency improvement. Finally, in the paper, the author presents examples to illustrate the application of the back work ratio ϕ as a key parameter in the OTEC plant design and operation.

Keywords: ocean thermal energy, ocean thermal energy conversion (OTEC), OTEC plant, plant back work ratio ϕ

Procedia PDF Downloads 183
1766 Assessing the Impacts of Long-Range Forest Fire Emission Transport on Air Quality in Toronto, Ontario, Using MODIS Fire Data and HYSPLIT Trajectories

Authors: Bartosz Osiecki, Jane Liu

Abstract:

Pollutants emitted from forest fires such as PM₂.₅ and carbon monoxide (CO) have been found to impact the air quality of distant regions through long-range transport. PM₂.₅ is of particular concern due to its transport capacity and implications for human respiratory and cardiovascular health. As such, significant increases in PM₂.₅ concentrations have been exhibited in urban areas downwind of fire sources. This study seeks to expand on this literature by evaluating the impacts of long-range forest fire emission transport on air quality in Toronto, Ontario, as a means of evaluating the vulnerability of this major urban center to distant fire events. In order to draw correlations between the fire event and air pollution episode in Toronto, MODIS fire count data and HYPLSIT trajectories are used to assess the date, location, and severity of the fire and track the trajectory of emissions (respectively). Forward and back-trajectories are run, terminating at the West Toronto air monitoring station. PM₂.₅ and CO concentrations in Toronto during September 2017 are found to be significantly elevated, which is likely attributable to the fire activity. Other sites in Ontario including Toronto (East, North, Downtown), Mississauga, Brampton, and Hamilton (Downtown) exhibit similar peaks in PM₂.₅ concentrations. This work sheds light on the non-local, natural factors influencing air quality in urban areas. This is especially important in the context of climate change which is expected to exacerbate intense forest fire events in the future.

Keywords: air quality, forest fires, PM₂.₅, Toronto

Procedia PDF Downloads 121
1765 Cytotoxic Activity of Marine-derived Fungi Trichoderma Longibrachiatum Against PANC-1 Cell Lines

Authors: Elin Julianti, Marlia Singgih, Masayoshi Arai, Jianyu Lin, Masteria Yunovilsa Putra, Muhammad Azhari, Agnia S. Muharam

Abstract:

The search for a source of new medicinal compounds with anticancer activity from natural products has become important to resolve the ineffectiveness problem of pancreatic cancer therapy. Fungal marine microorganisms are prolific sources of bioactive natural products. In this present study, the ethyl acetate extract of cultured broth of Trichoderma longibrachiatum marine sponge-derived fungi exhibited selective cytotoxicity against human pancreatic carcinoma PANC-1 cells cultured under glucose-deficient conditions (IC50 = 98,4 µg/mL). The T. longibrachiatum was fermented by the static method at room temperature for 60 days. The culture broth was extracted using ethyl acetate by liquid-liquid extraction method. The liquid-liquid extraction was conducted toward the ethyl extract by using 90% MeOH-H₂O and n-|Hexane as a solvent. The extract of 90% MeOH-H₂O was fractionated by liquid extraction using by C₁₈ reversed-phase vacuum flash chromatography using mixtures of MeOH-H₂O, from 50:50 to 100:0, and 1% TFA MeOH as the eluents to yield six fractions. The fraction 2 (MeOH-H2O, 70:30) and fraction 3 (MeOH-H2O, 80:20) showed moderate cytotoxicity with IC50 value of 119.3 and 274.7 µg/mL, respectively. Fraction 4 (MeOH-H₂O, 90:10) showed the highest cytotoxicity activity with IC₅₀value of < 10 µg/mL. The chemical compounds of the fractions that are responsible for cytotoxic activity are potent for further investigation.

Keywords: cytotoxic activity, trichoderma longibrachiatum, marine-derived fungi, PANC-1 cell line

Procedia PDF Downloads 280
1764 Isolation and Identification Fibrinolytic Protease Endophytic Fungi from Hibiscus Leaves in Shah Alam

Authors: Mohd Sidek Ahmad, Zainon Mohd Noor, Zaidah Zainal Ariffin

Abstract:

Fibrin degradation is an important part in prevention or treatment of intravascular thrombosis and cardiovascular diseases. Plasmin like fibrinolytic enzymes has given new hope to patient with cardiovascular diseases by treating fibrin aggregation related diseases with traditional plasminogen activator which have many side effects. Various researches involving wide range of sources for production of fibrinolytic proteases, from bacteria, fungi, insects and fermented foods. But few have looked into endophytic fungi as a potential source. Sixteen (16) endophytic fungi were isolated from Hibiscus sp. leaves from six different locations in Shah Alam, Selangor. Only two endophytic fungi, FH3 and S13 showed positive fibrinolytic protease activities. FH3 produced 5.78cm and S13 produced 4.48cm on Skim Milk Agar after 4 days of incubation at 27°C. Fibrinolytic activity was observed; 3.87cm and 1.82cm diameter clear zone on fibrin plate of FH3 and S13 respectively. 18srRNA was done for identification of the isolated fungi with positive fibrinolytic protease. S13 had the highest similarity (100%) to that of Penicillium citrinum strain TG2 and FH3 had the highest similarity (99%) to that of Fusarium sp. FW2PhC1, Fusarium sp. 13002, Fusarium sp. 08006, Fusarium equiseti strain Salicorn 8 and Fungal sp. FCASAn-2. Media composition variation showed the effects of carbon nitrogen on protein concentration, where the decrement of 50% of media composition caused drastic decrease in protease of FH3 from 1.081 to 0.056 and also S13 from 2.946 to 0.198.

Keywords: isolation, identification, fibrinolytic protease, endophytic fungi, Hibiscus leaves

Procedia PDF Downloads 419
1763 Endeavor in Management Process by Executive Dashboards: The Case of the Financial Directorship in Brazilian Navy

Authors: R. S. Quintal, J. L. Tesch Santos, M. D. Davis, E. C. de Santana, M. de F. Bandeira dos Santos

Abstract:

The objective is to identify the contributions from the introduction of the computerized system deal within the Accounting Department of Brazilian Navy Financial Directorship and its possible effects on the budgetary and financial harvest of Brazilian Navy. The relevance lies in the fact that the management process is responsible for the continuous improvement of organizational performance through higher levels of quality in their activities. Improvements in organizational processes have direct effects on crops cost, quality, reliability, flexibility and speed. The method of study of this research is the case study. The choice of case study attended, among other demands, a need for greater flexibility to study processes related to a computerized system. The sources of evidence were used literature, documentary and direct observation. Direct observation was made by monitoring the implementation of the computerized system in the Division of Management Analysis. The main findings of the study point to the fact that the computerized system may contribute significantly to the standardization of information. There was improvement of internal processes in the division of management analysis, made possible the consolidation of a standard management and performance analysis that contribute to global homogeneity in the treatment of information essential to the process of decision making. This study has limitations related to the fact the search result be subject exclusively to the case studied, and it is impossible to generalize to other organs of government.

Keywords: process management, management control, business intelligence, Brazilian Navy

Procedia PDF Downloads 226
1762 Architectural Design Strategies: Enhance Train Station Performance as the Catalyst of Transit Oriented Development in Jakarta, Case Study of Beos Commuter Line Station

Authors: Shinta Ardiana Sari, Dini Puti Angelia

Abstract:

A high number of urban population in Jakarta has been a substantial issue for mobility strategy. Transit Oriented Development (TOD) becomes one of the strategies to improve community livability based on the design of transit place and the system of its context. TOD principle is trying to win over pedestrian motorization habit, makes people would rather transit and travel more than using private vehicle. Train station takes the main role as the catalyst to emerge TOD, in Jakarta this role will be taken by Commuter line and the future MRT. For advancing its development, architectural design perspective is needed to perform evaluation while seeking for the strategies between accessibility transportation modes with convenience and safety for increasing human behavioral intention. This paper discovers design strategy for transit place that appropriates with Jakarta condition use the basic theories of liminal space and transit-oriented development goal. This paper use evidence-based approach with typology method to analyze the present condition of Commuter Line station in Jakarta and precedent of Asian Cities, Tokyo and Seoul, as the secondary sources, and also with numbers of valid questionnaires. Furthermore, the result of this paper aims to the emerging of a transit-oriented community by giving design requirements and suggestion transportation policies preparing for the operational of MRT in the future Jakarta and other similar cities.

Keywords: station design, transit place, transit-oriented development, urban

Procedia PDF Downloads 208
1761 Conditions of the Anaerobic Digestion of Biomass

Authors: N. Boontian

Abstract:

Biological conversion of biomass to methane has received increasing attention in recent years. Grasses have been explored for their potential anaerobic digestion to methane. In this review, extensive literature data have been tabulated and classified. The influences of several parameters on the potential of these feedstocks to produce methane are presented. Lignocellulosic biomass represents a mostly unused source for biogas and ethanol production. Many factors, including lignin content, crystallinity of cellulose, and particle size, limit the digestibility of the hemicellulose and cellulose present in the lignocellulosic biomass. Pretreatments have used to improve the digestibility of the lignocellulosic biomass. Each pretreatment has its own effects on cellulose, hemicellulose and lignin, the three main components of lignocellulosic biomass. Solid-state anaerobic digestion (SS-AD) generally occurs at solid concentrations higher than 15%. In contrast, liquid anaerobic digestion (AD) handles feedstocks with solid concentrations between 0.5% and 15%. Animal manure, sewage sludge, and food waste are generally treated by liquid AD, while organic fractions of municipal solid waste (OFMSW) and lignocellulosic biomass such as crop residues and energy crops can be processed through SS-AD. An increase in operating temperature can improve both the biogas yield and the production efficiency, other practices such as using AD digestate or leachate as an inoculant or decreasing the solid content may increase biogas yield but have negative impact on production efficiency. Focus is placed on substrate pretreatment in anaerobic digestion (AD) as a means of increasing biogas yields using today’s diversified substrate sources.

Keywords: anaerobic digestion, lignocellulosic biomass, methane production, optimization, pretreatment

Procedia PDF Downloads 374
1760 True and False Cognates of Japanese, Chinese and Philippine Languages: A Contrastive Analysis

Authors: Jose Marie E. Ocdenaria, Riceli C. Mendoza

Abstract:

Culturally, languages meet, merge, share, exchange, appropriate, donate, and divide in and to and from each other. Further, this type of recurrence manifests in East Asian cultures, where language influence diffuses across geographical proximities. Historically, China has notable impacts on Japan’s culture. For instance, Japanese borrowed words from China and their way of reading and writing. This qualitative and descriptive employing contrastive analysis study addressed the true and false cognates of Japanese-Philippine languages and Chinese-Philippine languages. It involved a rich collection of data from various sources like textual pieces of evidence or corpora to gain a deeper understanding of true and false cognates between L1 and L2. Cognates of Japanese-Philippine languages and Chinese-Philippine languages were analyzed contrastively according to orthography, phonology, and semantics. The words presented were the roots; however, derivatives, reduplications, and variants of stress were included when they shed emphases on the comparison. The basis of grouping the cognates was its phonetic-semantic resemblance. Based on the analysis, it revealed that there are words which may have several types of lexical relationship. Further, the study revealed that the Japanese language has more false cognates in the Philippine languages, particularly in Tagalog and Cebuano. On the other hand, there are more true cognates of Chinese in Tagalog. It is the hope of this study to provide a significant contribution to a diverse audience. These include the teachers and learners of foreign languages such as Japanese and Chinese, future researchers and investigators, applied linguists, curricular theorists, community, and publishers.

Keywords: Contrastive Analysis, Japanese, Chinese and Philippine languages, Qualitative and descriptive study, True and False Cognates

Procedia PDF Downloads 126
1759 Personal Exposure to Respirable Particles and Other Selected Gases among Cyclists near and Away from Busy Roads of Perth Metropolitan Area

Authors: Anu Shrestha, Krassi Rumchev, Ben Mullins, Yun Zhao, Linda Selvey

Abstract:

Cycling is often promoted as a means of reducing vehicular congestion, noise and greenhouse gas and air pollutant emissions in urban areas. It is also indorsed as a healthy means of transportation in terms of reducing the risk of developing a range of physical and psychological conditions. However, people who cycle regularly may not be aware that they can become exposed to high levels of Vehicular Air Pollutants (VAP) emitted by nearby traffics and therefore experience adverse health effects as a result. The study will highlight the present scenario of ambient air pollution level in different cycling routes in Perth and also highlight significant contribution to the understanding of health risks that cyclist may face from exposure to particulate air pollution. Methodology: This research was conducted in Perth, Western Austral and consisted of two groups of cyclists cycling near high (2 routes) and low (two routes) vehicular traffic roads, at high and low levels of exertion, during the cold and warm seasons. A sample size of 123 regular cyclists who cycled at least 80 km/week, aged 20-55, and non-smoker were selected for this study. There were altogether 100 male and 23 female who were asked to choose one or more routes among four different routes, and each participant cycled the route for warm or cold or both seasons. Cyclist who reported cardiovascular and other chronic health conditions (excluding asthma) were not invited into the study. Exposures to selected air pollutants were assessed by undertaking background and personal measurements alone with the measurement of heart and breathe rate of each participant. Finding: According to the preliminary study findings, the cyclists who used cycling route close to high traffic route were exposed to higher levels of measured air pollutants Nitrogen Oxide (NO₂) =0.12 ppm, sulfur dioxide (SO₂)=0.06 ppm and carbon monoxide (CO)=0.25 PPM compared to those who cycled away from busy roads. However, we measured high concentrations of particulate air pollution near one of the low traffic route which we associate with the close proximity to ferry station. Concluding Statement: As a conclusion, we recommend that cycling routes should be selected away from high traffic routes. If possible, we should also consider that if the cycling route is surrounded by the dense populated infrastructures, it can trap the pollutants and always facilitate in increasing inhalation of particle count among the cyclists.

Keywords: air pollution, carbon monoxide, cyclists' health, nitrogen dioxide, nitrogen oxide, respirable particulate matters

Procedia PDF Downloads 255
1758 Artificial Intelligence-Aided Extended Kalman Filter for Magnetometer-Based Orbit Determination

Authors: Gilberto Goracci, Fabio Curti

Abstract:

This work presents a robust, light, and inexpensive algorithm to perform autonomous orbit determination using onboard magnetometer data in real-time. Magnetometers are low-cost and reliable sensors typically available on a spacecraft for attitude determination purposes, thus representing an interesting choice to perform real-time orbit determination without the need to add additional sensors to the spacecraft itself. Magnetic field measurements can be exploited by Extended/Unscented Kalman Filters (EKF/UKF) for orbit determination purposes to make up for GPS outages, yielding errors of a few kilometers and tens of meters per second in the position and velocity of a spacecraft, respectively. While this level of accuracy shows that Kalman filtering represents a solid baseline for autonomous orbit determination, it is not enough to provide a reliable state estimation in the absence of GPS signals. This work combines the solidity and reliability of the EKF with the versatility of a Recurrent Neural Network (RNN) architecture to further increase the precision of the state estimation. Deep learning models, in fact, can grasp nonlinear relations between the inputs, in this case, the magnetometer data and the EKF state estimations, and the targets, namely the true position, and velocity of the spacecraft. The model has been pre-trained on Sun-Synchronous orbits (SSO) up to 2126 kilometers of altitude with different initial conditions and levels of noise to cover a wide range of possible real-case scenarios. The orbits have been propagated considering J2-level dynamics, and the geomagnetic field has been modeled using the International Geomagnetic Reference Field (IGRF) coefficients up to the 13th order. The training of the module can be completed offline using the expected orbit of the spacecraft to heavily reduce the onboard computational burden. Once the spacecraft is launched, the model can use the GPS signal, if available, to fine-tune the parameters on the actual orbit onboard in real-time and work autonomously during GPS outages. In this way, the provided module shows versatility, as it can be applied to any mission operating in SSO, but at the same time, the training is completed and eventually fine-tuned, on the specific orbit, increasing performances and reliability. The results provided by this study show an increase of one order of magnitude in the precision of state estimate with respect to the use of the EKF alone. Tests on simulated and real data will be shown.

Keywords: artificial intelligence, extended Kalman filter, orbit determination, magnetic field

Procedia PDF Downloads 91
1757 A Photoemission Study of Dye Molecules Deposited by Electrospray on rutile TiO2 (110)

Authors: Nouf Alharbi, James O'shea

Abstract:

For decades, renewable energy sources have received considerable global interest due to the increase in fossil fuel consumption. The abundant energy produced by sunlight makes dye-sensitised solar cells (DSSCs) a promising alternative compared to conventional silicon and thin film solar cells due to their transparency and tunable colours, which make them suitable for applications such as windows and glass facades. The transfer of an excited electron onto the surface is an important procedure in the DSSC system, so different groups of dye molecules were studied on the rutile TiO2 (110) surface. Currently, the study of organic dyes has become an interest of researchers due to ruthenium being a rare and expensive metal, and metal-free organic dyes have many features, such as high molar extinction coefficients, low manufacturing costs, and ease of structural modification and synthesis. There are, of course, some groups that have developed organic dyes and exhibited lower light-harvesting efficiency ranging between 4% and 8%. Since most dye molecules are complicated or fragile to be deposited by thermal evaporation or sublimation in the ultra-high vacuum (UHV), all dyes (i.e, D5, SC4, and R6) in this study were deposited in situ using the electrospray deposition technique combined with X-ray photoelectron spectroscopy (XPS) as an alternative method to obtain high-quality monolayers of titanium dioxide. These organic molecules adsorbed onto rutile TiO2 (110) are explored by XPS, which can be used to obtain element-specific information on the chemical structure and study bonding and interaction sites on the surface.

Keywords: dyes, deposition, electrospray, molecules, organic, rutile, sensitised, XPS

Procedia PDF Downloads 66
1756 Q-Map: Clinical Concept Mining from Clinical Documents

Authors: Sheikh Shams Azam, Manoj Raju, Venkatesh Pagidimarri, Vamsi Kasivajjala

Abstract:

Over the past decade, there has been a steep rise in the data-driven analysis in major areas of medicine, such as clinical decision support system, survival analysis, patient similarity analysis, image analytics etc. Most of the data in the field are well-structured and available in numerical or categorical formats which can be used for experiments directly. But on the opposite end of the spectrum, there exists a wide expanse of data that is intractable for direct analysis owing to its unstructured nature which can be found in the form of discharge summaries, clinical notes, procedural notes which are in human written narrative format and neither have any relational model nor any standard grammatical structure. An important step in the utilization of these texts for such studies is to transform and process the data to retrieve structured information from the haystack of irrelevant data using information retrieval and data mining techniques. To address this problem, the authors present Q-Map in this paper, which is a simple yet robust system that can sift through massive datasets with unregulated formats to retrieve structured information aggressively and efficiently. It is backed by an effective mining technique which is based on a string matching algorithm that is indexed on curated knowledge sources, that is both fast and configurable. The authors also briefly examine its comparative performance with MetaMap, one of the most reputed tools for medical concepts retrieval and present the advantages the former displays over the latter.

Keywords: information retrieval, unified medical language system, syntax based analysis, natural language processing, medical informatics

Procedia PDF Downloads 122
1755 The Effects of Extraction Methods on Fat Content and Fatty Acid Profiles of Marine Fish Species

Authors: Yesim Özogul, Fethiye Takadaş, Mustafa Durmus, Yılmaz Ucar, Ali Rıza Köşker, Gulsun Özyurt, Fatih Özogul

Abstract:

It has been well documented that polyunsaturated fatty acids (PUFAs), especially eicosapentaenoic acid (EPA) and docosahexaenoic acid (DHA) have beneficial effects on health, regarding prevention of cardiovascular diseases, cancer and autoimmune disorders, development the brain and retina and treatment of major depressive disorder etc. Thus, an adequate intake of omega PUFA is essential and generally marine fish are the richest sources of PUFA in human diet. Thus, this study was conducted to evaluate the efficiency of different extraction methods (Bligh and Dyer, soxhlet, microwave and ultrasonics) on the fat content and fatty acid profiles of marine fish species (Mullus babatus, Upeneus moluccensis, Mullus surmuletus, Anguilla anguilla, Pagellus erythrinus and Saurida undosquamis). Fish species were caught by trawl in Mediterranean Sea and immediately iced. After that, fish were transported to laboratory in ice and stored at -18oC in a freezer until the day of analyses. After extracting lipid from fish by different methods, lipid samples were converted to their constituent fatty acid methyl esters. The fatty acid composition was analysed by a GC Clarus 500 with an autosampler (Perkin Elmer, Shelton, CT, USA) equipped with a flame ionization detector and a fused silica capillary SGE column (30 m x 0.32 mm ID x 0.25 mm BP20 0.25 UM, USA). The results showed that there were significant differences (P < 0.05) in fatty acids of all species and also extraction methods affected fat contents and fatty acid profiles of fish species.

Keywords: extraction methods, fatty acids, marine fish, PUFA

Procedia PDF Downloads 257
1754 Towards an African Model: A Survey of Social Enterprises in South Africa

Authors: Kerryn Krige, Kerrin Myers

Abstract:

Social entrepreneurship offers the opportunity to simultaneously address both social and economic inequality in South Africa. Its appeal across racial groups, its attractiveness to young people, its applicability in rural and peri-urban markets, and its acceleration in middle income, large-business economies suits the South African context. However, the potential to deliver much-needed developmental benefits has not been realised because the social entrepreneurship debate lacks evidence as to who social entrepreneurs are, their goals and operations and the socio-economic results they achieve. As a result, policy development has been stunted, and legislative barriers and red tape remain. Social entrepreneurs are isolated from the mainstream economy, and struggle to access funding because of limitations in legislative and organisational structures. The objective of the study is to strengthen the ecosystem for social entrepreneurship in South Africa by producing robust, policy-rich information from and about social enterprises currently in operation across the country. The study employs a quantitative survey methodology, using online and telephonic data collection methods. A purposive sample of 1000 social enterprises was included in the first large-scale study of social entrepreneurship in South Africa. The results offer deep insight into the characteristics of social enterprises; the activities they undertake and the markets they serve; their modes of operation and funding sources as well as key challenges and support systems. The results contribute towards developing a model of social enterprise in the African context.

Keywords: social enterprise, key characteristics, challenges and enablers, towards an African model

Procedia PDF Downloads 294
1753 Restoring Ecosystem Balance in Arid Regions: A Case Study of a Royal Nature Reserve in the Kingdom of Saudi Arabia

Authors: Talal Alharigi, Kawther Alshlash, Mariska Weijerman

Abstract:

The government of Saudi Arabia has developed an ambitious “Vision 2030”, which includes a Green Initiative (i.e., the planting of 10 billion trees) and the establishment of seven Royal Reserves as protected areas that comprise 13% of the total land area. The main objective of the reserves is to restore ecosystem balance and reconnect people with nature. Two royal reserves are managed by The Imam Abdulaziz bin Mohammed Royal Reserve Development Authority, including Imam Abdulaziz bin Mohammed Royal Reserve and King Khalid Royal Reserve. The authority has developed a management plan to enhance the habitat through seed dispersal and the planting of 10 million trees, and to restock wildlife that was once abundant in these arid ecosystems (e.g., oryx, Nubian ibex, gazelles, red-necked ostrich). Expectations are that with the restoration of the native vegetation, soil condition and natural hydrologic processes will improve and lead to further enhancement of vegetation and, over time, an increase in biodiversity of flora and fauna. To evaluate the management strategies in reaching these expectations, a comprehensive monitoring and evaluation program was developed. The main objectives of this program are to (1) monitor the status and trends of indicator species, (2) improve desert ecosystem understanding, (3) assess the effects of human activities, and (4) provide science-based management recommendations. Using a random stratified survey design, a diverse suite of survey methods will be implemented, including belt and quadrant transects, camera traps, GPS tracking devices, and drones. Data will be gathered on biotic parameters (plant and animal diversity, density, and distribution) and abiotic parameters (humidity, temperature, precipitation, wind, air, soil quality, vibrations, and noise levels) to meet the goals of the monitoring program. This case study intends to provide a detailed overview of the management plan and monitoring program of two royal reserves and outlines the types of data gathered which can be made available for future research projects.

Keywords: camera traps, desert ecosystem, enhancement, GPS tracking, management evaluation, monitoring, planting, restocking, restoration

Procedia PDF Downloads 109
1752 Stress Analysis of Buried Pipes from Soil and Traffic Loads

Authors: A. Mohamed, A. El-Hamalawi, M. Frost, A. Connell

Abstract:

Often design standards do not provide guidance or formulae for the calculation of stresses on buried pipelines caused by external loads. Frequently engineers rely on other methods and published sources of information to calculate such imposed stresses and a variety of methods can be used. This paper reviews three current approaches to soil pipeline interaction modelling to predict stresses on buried pipelines subjected to soil overburden and traffic loading. The traditional approach to use empirical stress formulas to calculate circumferential bending stresses on pipelines. The alternative approaches considered are the use of a finite element package to compute an estimate of circumferential bending stress and a proprietary stress analysis system (SURFLOAD) to estimate the circumferential bending stress. The results from analysis using the methods are presented and compared to experimental results in terms of predicted and measured circumferential stresses. This study shows that the approach used to assess externally generated stress is important and can lead to an over-conservative analysis. Using FE analysis either through SURFLOAD or a general FE package to predict circumferential stress is the most accurate way to undertake stress analysis due to traffic and soil loads. Although conservative, classical empirical methods will continue to be applied to the analysis of buried pipelines, an opportunity exists, therefore, in many circumstances, to use applied numerical techniques, made possible by advances in finite element analysis.

Keywords: buried pipelines, circumferential bending stress, finite element analysis, soil overburden, soil pipeline interaction analysis (SPIA), traffic loadings

Procedia PDF Downloads 429
1751 Methane versus Carbon Dioxide Mitigation Prospects

Authors: Alexander J. Severinsky, Allen L. Sessoms

Abstract:

Atmospheric carbon dioxide (CO₂) has dominated the discussion about the causes of climate change. This is a reflection of the time horizon that has become the norm adopted by the IPCC as the planning horizon. Recently, it has become clear that a 100-year time horizon is much too long, and yet almost all mitigation efforts, including those in the near-term horizon of 30 years, are geared toward it. In this paper, we show that, for a 30-year time horizon, methane (CH₄) is the greenhouse gas whose radiative forcing exceeds that of CO₂. In our analysis, we used radiative forcing of greenhouse gases in the atmosphere since they directly affect the temperature rise on Earth. In 2019, the radiative forcing of methane was ~2.5 W/m² and that of carbon dioxide ~2.1 W/m². Under a business-as-usual (BAU) scenario until 2050, such forcing would be ~2.8 W/m² and ~3.1 W/m², respectively. There is a substantial spread in the data for anthropogenic and natural methane emissions as well as CH₄ leakages from production to consumption. We estimated the minimum and maximum effects of the reduction of these leakages. Such action may reduce the annual radiative forcing of all CH₄ emissions by between ~15% and ~30%. This translates into a reduction of the RF by 2050 from ~2.8 W/m² to ~2.5 W/m² in the case of the minimum effect and to ~2.15 W/m² in the case of the maximum. Under the BAU, we found that the RF of CO₂ would increase from ~2.1 W/m² nowadays to ~3.1 W/m² by 2050. We assumed a reduction of 50% of anthropogenic emission linearly over the next 30 years. That would reduce radiative forcing from ~3.1 W/m² to ~2.9 W/m². In the case of ‘net zero,’ the other 50% of reduction of only anthropogenic emissions would be limited to either from sources of emissions or directly from the atmosphere. The total reduction would be from ~3.1 to ~2.7, or ~0.4 W/m². To achieve the same radiative forcing as in the scenario of maximum reduction of methane leakages of ~2.15 W/m², then an additional reduction of radiative forcing of CO₂ would be approximately 2.7 -2.15=0.55 W/m². This is a much larger value than in expectations from ‘net zero’. In total, one needs to remove from the atmosphere ~660 GT to match the maximum reduction of current methane leakages and ~270 GT to achieve ‘net zero.’ This amounts to over 900 GT in total.

Keywords: methane leakages, methane radiative forcing, methane mitigation, methane net zero

Procedia PDF Downloads 135
1750 Landscape Assessment of the Dam and Motorway Networks that Provide Visual and Recreational Opportunities: Case Study of Artvin (Turkey)

Authors: Banu Karasah, Derya Sarı

Abstract:

Nature changes as a result of human necessities constantly. This change mostly feels in natural water sources which are reconstructed with an effect of dams and motorways. On the other hand, dams and motorways demolish and re-shape nature while the visual quality of landscape gets a new character. Changing and specialization new landscapes will be very important to protection-usage balance to explore sustainable usage facilities. The main cause of the selection of Artvin city is, it has very important geographical location and one of the most attraction points in the World with its biodiversity, conservation areas and natural landscape characteristics. Coruh River is one of the most significant landscape identity element of Artvin. This river begins with Erzurum and falls into the Black Sea in Batumi in Georgia, many dams, and hydroelectric station are located during this basin. Borcka, Muratli and Deriner dams have already been built. Moreover, Deriner is 6th highest dams all over the world. As a result of dams, motorways route were re-shaped and the ways which have already changed because of elevation is directly affected several of natural destruction. In contrast, many different reservoirs in Coruh Basin provide new vista point that has high visual quality. In this study, we would like to evaluate with sustainable landscape design in 76 km river corridor, which is mainly based on Deriner, Borcka and Muratli Dams and determination of their basin-lakes recreational potential and opportunities. Lastly, we are going to give some suggestion about the potential of the corridor.

Keywords: Artvin, dam reservoirs, landscape assessment, river corridor, visual quality

Procedia PDF Downloads 519
1749 Dry Season Rice Production along Hadejia Valley Irrigation Scheme in Auyo Local Government Area in Jigawa State

Authors: Saifullahi Umar, Baba Mamman Yarima, Mohammed Bello Usman, Hassan Mohammed

Abstract:

This study was conducted along with the Hadejia valley project irrigation under the Hadejia-Jama’are River Basin Development Authority (HRBDA) in Jigawa State. The multi-stage sampling procedure was used to select 72 rice farmers operating along with the Hadejia Valley Irrigation Project. Data for the study were collected using a structured questionnaire. The analytical tools employed for the study were descriptive statistics and Farm budget technique. The result shows that 55% of the farmers were between 31-40 years of age, 66.01% were male, and the result also revealed that the total cost of cultivation of an acre of land for rice production during the dry season was N73,900 with input cost accounting for 63.59% of the total cost of production. The gross return was N332,500, with a net return of N258,600 per acre. The estimated benefit-cost ratio of 3.449 indicates the strong performance of the dry season rice production. The leading constraints to dry season rice production were low access to quality extension services, low access to finance, poor quality fertilizers, and poor prices. The study, therefore, concludes that dry season rice production is a profitable enterprise in the study area hence, to productivity the farmers should be linked to effective extension service delivery institutions, expanding their access to productive sources of finances, the government should strengthen fertilizer quality control measures and comprehensive market linkages for the farmers.

Keywords: Auyo, dry season, Hadejia Valley, rice

Procedia PDF Downloads 149
1748 Building Up a Sustainable, Future-Proof, Export-Orientated Chili Value Chain in Bugesera District, Rwanda

Authors: Akingeneye Liliane

Abstract:

The value chain concept in recent times is being used by businesses and organizations to develop and implement their businesses. Chili farming has been identified as a significant contributor to the economic growth of Bugesera district. However, numerous challenges have led to a decrease in production. The primary objective of this research was to assess the current Bugesera chili value chain, identify the bottlenecks in the value chain, and come up with interventions that can help increase the output of the Bugesera chili value chain, in a climate-smart way and enhance Long-term sustainability of the value chain. The research used a case study approach to fulfill its objectives, utilizing primary and secondary data sources. Data, both qualitative and quantitative, were gathered through semi-structured interviews conducted with 22 individual farmers, five exporters, and five supporters within the Bugesera district. A focus group discussion (FGD) with seven stakeholders was also conducted to validate the research findings. The study's results underscore the challenges faced by chili farmers and other actors in the chain, the perceptions of different stakeholders to contribute to chili production, and the importance of promoting strong collaboration among stakeholders in the chili value chain to establish a sustainable framework. Based on these findings, the study puts forward recommendations that aim to address the identified challenges and improve the chili farming sector in Bugesera. The business canvas model, as a proposed recommendation, once implemented, is believed to represent the most effective approach to enhancing chili productivity in Bugesera and securing the long-term sustainability of an export-oriented chili value chain in the district.

Keywords: building, sustainable, chili, value chain

Procedia PDF Downloads 42
1747 A Look at the History of Calligraphy in Decoration of Mosques in Iran: 630-1630 AD

Authors: Cengiz Tavşan, Niloufar Akbarzadeh

Abstract:

Architecture in Iran has a continuous history from at least 5000 BC to the present, and numerous Iranian pre-Islamic elements have contributed significantly to the formation of Islamic art. At first, decoration was limited to small objects and containers and then progressed in the art of plaster and brickwork. They later applied in architecture as well. The art of gypsum and brickwork, which was prevalent in the form of motifs (animals and plants) in pre-Islam, was used in the aftermath of Islam with the art of calligraphy in decorations. The splendor and beauty of Iranian architecture, especially during the Islamic era, are related to decoration and design. After the invasion of Iran by the Arabs and the introduction of Islam to Iran, the arrival of the Iranian classical architecture significantly changed, and we saw the Arabic calligraphy decoration of the mosques in Iran. The principles of aesthetics in the art of calligraphy in Iran are based precisely on the principles of the beauty of ancient Iranian and Islamic art. On the other hand, after Islam, calligraphy was one of the most important sources of Islamic art in Islam and one of the important features of Islamic culture. First, the calligraphy had no cultural meaning and was only for decoration and beautification, it had the same meaning only in the inscriptions; however, over time, it became meaningful. This article provides a summary of the history of calligraphy in the mosques (from the entrance to Islam until the Safavid period), which cannot ignore the role of the calligraphy in their decorative ideas; and also, the important role that decorative elements play in creating a public space in terms of social and aesthetic performance. This study was conducted using library studies and field studies. The purpose of this study is to show the characteristics of architecture and art of decorations in Iran, especially in the mosque's architecture, which reaches the pinnacle of progress. We will see that religious beliefs and artistic practices are merging and trying to bring a single concept.

Keywords: Islamic art, Islamic architecture, decorations in Iranian mosques, calligraphy

Procedia PDF Downloads 255
1746 Sustainable Radiation Curable Palm Oil-Based Products for Advanced Materials Applications

Authors: R. Tajau, R. Rohani, M. S. Alias, N. H. Mudri, K. A. Abdul Halim, M. H. Harun, N. Mat Isa, R. Che Ismail, S. Muhammad Faisal, M. Talib, M. R. Mohamed Zin

Abstract:

Bio-based polymeric materials are increasingly used for a variety of applications, including surface coating, drug delivery systems, and tissue engineering. These polymeric materials are ideal for the aforementioned applications because they are derived from natural resources, non-toxic, low-cost, biocompatible, and biodegradable, and have promising thermal and mechanical properties. The nature of hydrocarbon chains, carbon double bonds, and ester bonds allows various sources of oil (edible), such as soy, sunflower, olive, and oil palm, to fine-tune their particular structures in the development of innovative materials. Palm oil can be the most eminent raw material used for manufacturing new and advanced natural polymeric materials involving radiation techniques, such as coating resins, nanoparticles, scaffold, nanotubes, nanocomposites, and lithography for different branches of the industry in countries where oil palm is abundant. The radiation technique is among the most versatile, cost-effective, simple, and effective methods. Crosslinking, reversible addition-fragmentation chain transfer (RAFT), polymerisation, grafting, and degradation are among the radiation mechanisms. Exposure to gamma, EB, UV, or laser irradiation, which are commonly used in the development of polymeric materials, is used in these mechanisms. Therefore, this review focuses on current radiation processing technologies for the development of various radiation-curable bio-based polymeric materials with a promising future in biomedical and industrial applications. The key focus of this review is on radiation curable palm oil-based products, which have been published frequently in recent studies.

Keywords: palm oil, radiation processing, surface coatings, VOC

Procedia PDF Downloads 176
1745 A Three-Dimensional (3D) Numerical Study of Roofs Shape Impact on Air Quality in Urban Street Canyons with Tree Planting

Authors: Bouabdellah Abed, Mohamed Bouzit, Lakhdar Bouarbi

Abstract:

The objective of this study is to investigate numerically the effect of roof shaped on wind flow and pollutant dispersion in a street canyon with one row of trees of pore volume, Pvol = 96%. A three-dimensional computational fluid dynamics (CFD) model for evaluating air flow and pollutant dispersion within an urban street canyon using Reynolds-averaged Navier–Stokes (RANS) equations and the k-Epsilon EARSM turbulence model as close of the equation system. The numerical model is performed with ANSYS-CFX code. Vehicle emissions were simulated as double line sources along the street. The numerical model was validated against the wind tunnel experiment. Having established this, the wind flow and pollutant dispersion in urban street canyons of six roof shapes are simulated. The numerical simulation agrees reasonably with the wind tunnel data. The results obtained in this work, indicate that the flow in 3D domain is more complicated, this complexity is increased with presence of tree and variability of the roof shapes. The results also indicated that the largest pollutant concentration level for two walls (leeward and windward wall) is observed with the upwind wedge-shaped roof. But the smallest pollutant concentration level is observed with the dome roof-shaped. The results also indicated that the corners eddies provide additional ventilation and lead to lower traffic pollutant concentrations at the street canyon ends.

Keywords: street canyon, pollutant dispersion, trees, building configuration, numerical simulation, k-Epsilon EARSM

Procedia PDF Downloads 349
1744 The Effect of Sulfur and Calcium on the Formation of Dioxin in a Bubbling Fluidized Bed Incinerator

Authors: Chien-Song Chyang, Wei-Chih Wang

Abstract:

For the incineration process, the inhibition of dioxin formation is an important issue. Many investigations indicate that adding sulfur compounds in the combustion process can be an effectively inhibition for the dioxin formation. In the process, the ratio of sulfur-to-chlorine plays an important role for the reduction efficiency of dioxin formation. Ca-base sorbent is also a common used for the acid gas removing. Moreover, that is also the indirectly way for dioxin inhibition. Although sulfur and calcium can reduce the dioxin formation, it still have some confusion exists between these additives. To understand and clarify the relationship between the dioxin and simultaneous addition of sulfur and calcium are presented in this study. The experimental data conducted in a pilot scale fluidized bed combustion system at various operating conditions are analysis comprehensively. The focus is on the dioxin of fly ash in this study. The experimental data in this study showed that the PCDD/Fs concentration in the fly ash collected from the baghouse is increased slightly as the simultaneous addition of sulfur and calcium. This work described the CO concentration with the addition of sulfur and calcium at the freeboard temperature from 800°C to 900°C, which is raised by the fuel complexity. The positive correlation exists between the dioxin concentration and CO concentration and carbon contained in the fly ash.. At the same sulfur/chlorine ratio, the toxic equivalent quantity (TEQ) can be reduced by increasing the actual concentration of sulfur and calcium. The homologue profiles showed that the P₅CDD and P₅CDF were the two major sources for the toxicity of dioxin. 2,3,7,8-TCDD and 2,3,7,8-TCDF reduced by the addition of pyrite and hydrated lime. The experimental results showed that the trend of PCDD/Fs concentration in the fly ash was different by the different sulfur/chlorine ratio with the addition of sulfur at 800°C.

Keywords: reduction of dioxin emissions, sulfur-to-chlorine ratio, de-chlorination, Ca-based sorbent

Procedia PDF Downloads 139
1743 Physicochemical Characterization of Medium Alkyd Resins Prepared with a Mixture of Linum usitatissimum L. and Plukenetia volubilis L. Oils

Authors: Antonella Hadzich, Santiago Flores

Abstract:

Alkyds have become essential raw materials in the coating and paint industry, due to their low cost, good application properties and lower environmental impact in comparison with petroleum-based polymers. The properties of these oil-modified materials depend on the type of polyunsaturated vegetable oil used for its manufacturing, since a higher degree of unsaturation provides a better crosslinking of the cured paint. Linum usitatissimum L. (flax) oil is widely used to develop alkyd resins due to its high degree of unsaturation. Although it is intended to find non-traditional sources and increase their commercial value, to authors’ best knowledge a natural source that can replace flaxseed oil has not yet been found. However, Plukenetia volubilis L. oil, of Peruvian origin, contains a similar fatty acid polyunsaturated content to the one reported for Linum usitatissimum L. oil. In this perspective, medium alkyd resins were prepared with a mixture of 50% of Linum usitatissimum L. oil and 50% of Plukenetia volubilis L. oil. Pure Linum usitatissimum L. oil was also used for comparison purposes. Three different resins were obtained by varying the amount of glycerol and pentaerythritol. The synthesized alkyd resins were characterized by FT-IR, and physicochemical properties like acid value, colour, viscosity, density and drying time were evaluated by standard methods. The pencil hardness and chemical resistance behaviour of the cured resins were also studied. Overall, it can be concluded that medium alkyd resins containing Plukenetia volubilis L. oil have an equivalent behaviour compared to those prepared purely with Linum usitatissimum L. oil. Both Plukenetia volubilis L. oil and pentaerythritol have a remarkable influence on certain physicochemical properties of medium alkyd resins.

Keywords: alkyd resins, flaxseed oil, pentaerythritol, Plukenetia volubilis L. oil, protective coating

Procedia PDF Downloads 107
1742 Towards a Methodology for the Assessment of Neighbourhood Design for Happiness

Authors: Tina Pujara

Abstract:

Urban and regional research in the new emerging inter-disciplinary field of happiness is seemingly limited. However, it is progressively being recognized that there is enormous potential for social and behavioral scientists to add a spatial dimension to it. In fact, the happiness of communities can be notably influenced by the design and maintenance of the neighborhoods they inhabit. The probable key reasons being that places can facilitate human social connections and relationships. While it is increasingly being acknowledged that some neighborhood designs appear better suited for social connectedness than others, the plausible reasons for places to deter these characteristics and perhaps their influence on happiness are outwardly unknown. In addition, an explicit step wise methodology to assess neighborhood designs for happiness (of their communities) is not known to exist. This paper is an attempt towards developing such a methodological framework. The paper presents the development of a methodological framework for assessing neighborhood designs for happiness, with a particular focus on the outdoor shared spaces in neighborhoods. The developed methodological framework of investigation follows a mixed method approach and draws upon four different sources of information. The framework proposes an empirical examination of the contribution of neighborhood factors, particularly outdoor shared spaces, to individual happiness. One of the main tools proposed for this empirical examination is Jan Gehl’s Public Space Public Life (PSPL) Survey. The developed framework, as presented in the paper, is a contribution towards the development of a consolidated methodology for assessing neighborhood designs for happiness, which can further serve as a unique tool to inform urban designers, architects and other decision makers.

Keywords: happiness, methodology, neighbourhood design, outdoor shared spaces

Procedia PDF Downloads 153
1741 Molecular Dynamics Study of Ferrocene in Low and Room Temperatures

Authors: Feng Wang, Vladislav Vasilyev

Abstract:

Ferrocene (Fe(C5H5)2, i.e., di-cyclopentadienyle iron (FeCp2) or Fc) is a unique example of ‘wrong but seminal’ in chemistry history. It has significant applications in a number of areas such as homogeneous catalysis, polymer chemistry, molecular sensing, and nonlinear optical materials. However, the ‘molecular carousel’ has been a ‘notoriously difficult example’ and subject to long debate for its conformation and properties. Ferrocene is a dynamic molecule. As a result, understanding of the dynamical properties of ferrocene is very important to understand the conformational properties of Fc. In the present study, molecular dynamic (MD) simulations are performed. In the simulation, we use 5 geometrical parameters to define the overall conformation of Fc and all the rest is a thermal noise. The five parameters are defined as: three parameters d---the distance between two Cp planes, α and δ to define the relative positions of the Cp planes, in which α is the angle of the Cp tilt and δ the angle the two Cp plane rotation like a carousel. Two parameters to position the Fe atom between two Cps, i.e., d1 for Fe-Cp1 and d2 for Fe-Cp2 distances. Our preliminary MD simulation discovered the five parameters behave differently. Distances of Fe to the Cp planes show that they are independent, practically identical without correlation. The relative position of two Cp rings, α, indicates that the two Cp planes are most likely not in a parallel position, rather, they tilt in a small angle α≠ 0°. The mean plane dihedral angle δ ≠ 0°. Moreover, δ is neither 0° nor 36°, indicating under those conditions, Fc is neither in a perfect eclipsed structure nor a perfect staggered structure. The simulations show that when the temperature is above 80K, the conformers are virtually in free rotations, A very interesting result from the MD simulation is the five C-Fe bond distances from the same Cp ring. They are surprisingly not identical but in three groups of 2, 2 and 1. We describe the pentagon formed by five carbon atoms as ‘turtle swimming’ for the motion of the Cp rings of Fc as shown in their dynamical animation video. The Fe- C(1) and Fe-C(2) which are identical as ‘the turtle back legs’, Fe-C(3) and Fe-C(4) which are also identical as turtle front paws’, and Fe-C(5) ---’the turtle head’. Such as ‘turtle swimming’ analog may be able to explain the single substituted derivatives of Fc. Again, the mean Fe-C distance obtained from MD simulation is larger than the quantum mechanically calculated Fe-C distances for eclipsed and staggered Fc, with larger deviation with respect to the eclipsed Fc than the staggered Fc. The same trend is obtained for the five Fe-C-H angles from same Cp ring of Fc. The simulated mean IR spectrum at 7K shows split spectral peaks at approximately 470 cm-1 and 488 cm-1, in excellent agreement with quantum mechanically calculated gas phase IR spectrum for eclipsed Fc. As the temperature increases over 80K, the clearly splitting IR spectrum become a very board single peak. Preliminary MD results will be presented.

Keywords: ferrocene conformation, molecular dynamics simulation, conformer orientation, eclipsed and staggered ferrocene

Procedia PDF Downloads 209