Search results for: route analysis

Authors: Nayana T. Nivangune, Vivek V. Ranade, Ashutosh A. Kelkar

Abstract:

Organic carbamates are versatile compounds widely employed as pesticides, fungicides, herbicides, dyes, pharmaceuticals, cosmetics and in the synthesis of polyurethanes. Carbamates can be easily transformed into isocyanates by thermal cracking. Isocyantes are used as precursors for manufacturing agrochemicals, adhesives and polyurethane elastomers. Manufacture of polyurethane foams is a major application of aromatic ioscyanates and in 2007 the global consumption of polyurethane was about 12 million metric tons/year and the average annual growth rate was about 5%. Presently Isocyanates/carbamates are manufactured by phosgene based process. However, because of high toxicity of phoegene and formation of waste products in large quantity; there is a need to develop alternative and safer process for the synthesis of isocyanates/carbamates. Recently many alternative processes have been investigated and carbamate synthesis by methoxycarbonylation of aromatic amines using dimethyl carbonate (DMC) as a green reagent has emerged as promising alternative route. In this reaction methanol is formed as a by-product, which can be converted to DMC either by oxidative carbonylation of methanol or by reacting with urea. Thus, the route based on DMC has a potential to provide atom efficient and safer route for the synthesis of carbamates from DMC and amines. Lot of work is being carried out on the development of catalysts for this reaction and homogeneous zinc salts were found to be good catalysts for the reaction. However, catalyst/product separation is challenging with these catalysts. There are few reports on the use of supported Zn catalysts; however, deactivation of the catalyst is the major problem with these catalysts. We wish to report here methoxycarbonylation of aniline to methylphenylcarbamate (MPC) using amino acid complexes of Zn as highly active and selective catalysts. The catalysts were characterized by XRD, IR, solid state NMR and XPS analysis. Methoxycarbonylation of aniline was carried out at 170 °C using 2.5 wt% of the catalyst to achieve >98% conversion of aniline with 97-99% selectivity to MPC as the product. Formation of N-methylated products in small quantity (1-2%) was also observed. Optimization of the reaction conditions was carried out using zinc-proline complex as the catalyst. Selectivity was strongly dependent on the temperature and aniline:DMC ratio used. At lower aniline:DMC ratio and at higher temperature, selectivity to MPC decreased (85-89% respectively) with the formation of N-methylaniline (NMA), N-methyl methylphenylcarbamate (MMPC) and N,N-dimethyl aniline (NNDMA) as by-products. Best results (98% aniline conversion with 99% selectivity to MPC in 4 h) were observed at 170oC and aniline:DMC ratio of 1:20. Catalyst stability was verified by carrying out recycle experiment. Methoxycarbonylation preceded smoothly with various amine derivatives indicating versatility of the catalyst. The catalyst is inexpensive and can be easily prepared from zinc salt and naturally occurring amino acids. The results are important and provide environmentally benign route for MPC synthesis with high activity and selectivity.

Keywords: aniline, heterogeneous catalyst, methoxycarbonylation, methylphenyl carbamate

Procedia PDF Downloads 274

Authors: Khamael M. Abualnaja, Lidija Šiller, Benjamin R. Horrocks

Abstract:

Alkylated silicon nanocrystals (C11-SiNCs) were prepared successfully by galvanostatic etching of p-Si(100) wafers followed by a thermal hydrosilation reaction of 1-undecene in refluxing toluene in order to extract C11-SiNCs from porous silicon. Erbium trichloride was added to alkylated SiNCs using a simple mixing chemical route. To the best of our knowledge, this is the first investigation on mixing SiNCs with erbium ions (III) by this chemical method. The chemical characterization of C11-SiNCs and their mixtures with Er3+ (Er/C11-SiNCs) were carried out using X-ray photoemission spectroscopy (XPS). The optical properties of C11-SiNCs and their mixtures with Er3+ were investigated using Raman spectroscopy and photoluminescence (PL). The erbium-mixed alkylated SiNCs shows an orange PL emission peak at around 595 nm that originates from radiative recombination of Si. Er/C11-SiNCs mixture also exhibits a weak PL emission peak at 1536 nm that originates from the intra-4f transition in erbium ions (Er3+). The PL peak of Si in Er/C11-SiNCs mixture is increased in the intensity up to three times as compared to pure C11-SiNCs. The collected data suggest that this chemical mixing route leads instead to a transfer of energy from erbium ions to alkylated SiNCs.

Keywords: photoluminescence, silicon nanocrystals, erbium, Raman spectroscopy

Procedia PDF Downloads 366

Authors: V. P. Muhamed Shajudheen, K. Viswanathan, K. Anitha Rani, A. Uma Maheswari, S. Saravana Kumar

Abstract:

In this paper, a simple chemical precipitation route for the preparation of titanium dioxide nanoparticles, synthesized by using titanium tetra isopropoxide as a precursor and polyvinyl pyrrolidone (PVP) as a capping agent, is reported. The Differential Scanning Calorimetry (DSC) and Thermo Gravimetric Analysis (TGA) of the samples were recorded and the phase transformation temperature of titanium hydroxide, Ti(OH)₄ to titanium oxide, TiO₂ was investigated. The as-prepared Ti(OH)₄ precipitate was annealed at 800°C to obtain TiO₂ nanoparticles. The thermal, structural, morphological and textural characterizations of the TiO₂ nanoparticle samples were carried out by different techniques such as DSC-TGA, X-Ray Diffraction (XRD), Fourier Transform Infra-Red spectroscopy (FTIR), Micro Raman spectroscopy, UV-Visible absorption spectroscopy (UV-Vis), Photoluminescence spectroscopy (PL) and Field Effect Scanning Electron Microscopy (FESEM) techniques. The as-prepared precipitate was characterized using DSC-TGA and confirmed the mass loss of around 30%. XRD results exhibited no diffraction peaks attributable to anatase phase, for the reaction products, after the solvent removal. The results indicate that the product is purely rutile. The vibrational frequencies of two main absorption bands of prepared samples are discussed from the results of the FTIR analysis. The formation of nanosphere of diameter of the order of 10 nm, has been confirmed by FESEM. The optical band gap was found by using UV-Visible spectrum. From photoluminescence spectra, a strong emission was observed. The obtained results suggest that this method provides a simple, efficient and versatile technique for preparing TiO₂ nanoparticles and it has the potential to be applied to other systems for photocatalytic activity.

Keywords: TiO2 nanoparticles, chemical precipitation route, phase transition, Fourier Transform Infra-Red spectroscopy (FTIR), micro-Raman spectroscopy, UV-Visible absorption spectroscopy (UV-Vis), Photoluminescence Spectroscopy (PL) and Field Effect Scanning electron microscopy (FESEM)

Procedia PDF Downloads 322

Authors: Salma I. Dwidar, Amal A. Abdelsattar

Abstract:

Alexandria city is one of the greatest cities in the world. It confronted different civilizations throughout the ages due to its special geographical location and climate which left many archaeological areas of great heritage (Ptolemaic, Greek, Romanian, especially sunken monuments, Coptic, Islamic, and finally, the Modern). Also, Alexandria city contains areas with different patterns of urban planning, both Hellenistic and compacted planning which merited the diversity in planning. Despite the magnitude of this city, which contains all the elements of tourism, the city was not included in the tourism map of Egypt properly comparing with similar cities in Egypt. This paper discusses the importance of heritage areas in Alexandria and the relationship between heritage areas and modern buildings. It highlights the absence of a methodology to deal with heritage areas as touristic areas. Also, the paper aims to develop multiple touristic routes to visit archaeological areas and other sights of significance in Alexandria. The research methodology is divided into two main frameworks. The first framework is a historical study of the urban development of Alexandria and the most important remaining monuments throughout the ages, as well as an analytical study of sunken monuments and their importance in increasing the rate of tourism. Moreover, it covers a study of the importance of the Library of Alexandria and its effect on the international focus of the city. The second framework focuses on the proposal of some tourism routes to visit the heritage areas, archaeological monuments, sunken monuments and the sights of Alexandria. The study concludes with the proposal of three tourism routes. The first route, which is the longest one, passes by all the famous monuments of the city as well as its modern sights. The second route passes through the heritage areas, sunken monuments, and Library of Alexandria. The third route includes the sunken monuments and Library of Alexandria. These three tourism routes will ensures the touristic development of the city which leads to the economic growth of the city and the country.

Keywords: archeological buildings, heritage buildings, heritage tourism, planning of Islamic cities

Procedia PDF Downloads 142

Authors: H. Medjadji, A. Boulahouache, N. Salhi, A. Boudjemaa, M. Trari

Abstract:

Hydrogen from renewable sources, such as solar, is referred to as green hydrogen. The splitting water process using semiconductors, such as photocatalysts, has attracted significant attention due to its potential application for solving the energy crisis and environmental pollution. Spinel ferrites of the MF₂O₄ type have shown broad interest in diverse energy conversion processes, including fuel cells and photo electrocatalytic water splitting. This work focuses on preparing nano-spinels based on iron AFe₂O₄ (A= Ca, Co, and Cu) as photocatalysts using the nitrate method. These materials were characterized both physically and optically and subsequently tested for hydrogen generation under visible light irradiation. Various techniques were used to investigate the properties of the materials, including TGA-DT, X-ray diffraction (XRD), Fourier Transform Infrared Spectroscopy (FTIR), UV-visible spectroscopy, Scanning Electron Microscopy with Energy Dispersive X-ray Spectroscopy (SEM-EDX) and X-ray Photoelectron Spectroscopy (XPS) was also undertaken. XRD analysis confirmed the formation of pure phases at 850°C, with crystalline sizes of 31 nm for CaFe₂O₄, 27 nm for CoFe₂O₄, and 40 nm for CuFe₂O₄. The energy gaps, calculated from recorded diffuse reflection data, are 1.85 eV for CaFe₂O₄, 1.27 eV for CoFe₂O₄, and 1.64 eV for CuFe₂O₄. SEM micrographs showed homogeneous grains with uniform shapes and medium porosity in all samples. EDX elemental analysis determined the absence of any contaminating elements, highlighting the high purity of the prepared materials via the nitrate route. XPS spectra revealed the presence of Fe3+ and O in all samples. Additionally, XPS analysis revealed the presence of Ca²⁺, Co²⁺, and Cu²⁺ on the surface of CaFe₂O₄ and CoFe₂O₄ spinels, respectively. The photocatalytic activity was successfully evaluated by measuring H₂ evolution through the water-splitting process. The best performance was achieved with CaFe₂O₄ in a neutral medium (pH ~ 7), yielding 189 µmol at an optimal temperature of ~50°C. The highest hydrogen production rates for CoFe₂O₄ and CuFe₂O₄ were obtained at pH ~ 12 with release rates of 65 and 85 µmol, respectively, under visible light irradiation at the same optimal temperature. Various conditions were investigated including the pH of the solution, the hole sensors utilization and recyclability.

Keywords: hydrogen, MFe₂O₄, nitrate route, spinel ferrite

Procedia PDF Downloads 38

Authors: Zeynep İnan Ocak, Gülsün Tanyeli

Abstract:

One of the most important architectural types of Islamic architecture is madrasah used as educational institutions, hospital or observatory. This type of buildings has one or two storeys, central open or closed courtyards, four iwans and students cells located among the iwans. The main characteristic of the designs featured in the portals. The Islamic art features and adornments are seen well on these buildings made of stone. The earliest examples date to late 12th century in Anatolia after the Battle of Manzikert. Under the Seljuks rule over the one thousand facilities were built in 12th and 13th centuries and there are one hundred thirty five madrasah in total list. But today no all of them are conserved only forty percent are remained. The Seljuks madrasah located in many Anatolian were registered as immovable cultural property in several times by Turkish Culture and Tourism Ministry. The first Turkish buildings inscribed on the World Heritage List are the Great Mosque and Hospital of Divriği in 1985. Also the nominated site named as Anatolian Seljuks Madrasah is in the tentative list of UNESCO World Heritage in 2014. The property is composed some of notable madrasah such as İnce Minareli Madrasah and Karatay Madrasah in Konya; Çifte Madrasah and Sahibiye Madrasah in Kayseri; Buruciye Madrasah, Çifte Minareli Madrasah and Gök Madrasah in Sivas; Çifte Minareli Madrasah and Yakutiye Madrasah in Erzurum; Cacabey Madrasah in Kirşehir. Certainly the advantage of tourism is important for conducting the preservation of heritage. It offers much kind of cultural heritage products by means of visiting monuments. In spite of advantage of tourism, it can be the negative effects of tourism on sites and places of cultural significance. While assisting and guiding the conservation works of madrasah, it should be get reference to international charters and other doctrinal texts about the relation between heritage and tourism. Thereby the monuments will be conserved in good condition promoting by tourism. It should be plan a project about the correlation of visitors and heritage to focus on theme of Seljuks architecture. This study aims to set out the principles about the conservation of madrasah as world heritage taking advantages of tourism. The madrasah as a heritage should be evaluated not only a monument but also cultural route. So the cultural route for madrasah is determined by means of a journey through space and time, how the heritage of the different Anatolian cities. Also the cultural route is created visiting both the madrasah and the other medieval structures. In this study, the route, the principles, relation of tourism are represented considering the conservation of Seljuks madrasah.

Keywords: architectural heritage, cultural routes, Seljuks madrasah, Anatolia

Procedia PDF Downloads 286

Authors: Atefeh Omidkhah, Mohammadreza Bemanian

Abstract:

The issue of way-finding earmarks a wide range of literature in architecture and despite the 50 year background of way-finding studies, it still lacks a comprehensive theory for indoor settings. Way-finding has a notable role in emergency evacuation as well. People in the panic situation of a fire emergency need to find the safe egress route correctly and in as minimum time as possible. In this regard the parameters of an appropriate way-finding are mentioned in the evacuation related researches albeit scattered. This study reviews the fire safety related literature to extract a way-finding related framework for architectural purposes of the design of a safe evacuation route. In this regard a research trend review in addition with applied methodological approaches review is conducted. Then by analyzing eight original researches related to way-finding parameters in fire evacuation, main parameters that affect way-finding in emergency situation of a fire incident are extracted and a framework was developed based on them. Results show that the issues related to exit route and emergency evacuation can be chased in task oriented studies of way-finding. This research trend aims to access a high-level framework and in the best condition a theory that has an explanatory capability to define differences in way-finding in indoor/outdoor settings, complex/simple buildings and different building types or transitional spaces. The methodological advances demonstrate the evacuation way-finding researches in line with three approaches that the latter one is the most up-to-date and precise method to research this subject: real actors and hypothetical stimuli as in evacuation experiments, hypothetical actors and stimuli as in agent-based simulations and real actors and semi-real stimuli as in virtual reality environment by adding multi-sensory simulation. Findings on data-mining of 8 sample of original researches in way-finding in evacuation indicate that emergency way-finding design of a building should consider two level of space cognition problems in the time of emergency and performance consequences of them in the built environment. So four major classes of problems in way-finding which are visual information deficiency, confusing layout configuration, improper navigating signage and demographic issues had been defined and discussed as the main parameters that should be provided with solutions in design and interior of a building. In the design phase of complex buildings, which face more reported problem in way-finding, it is important to consider the interior components regarding to the building type of occupancy and behavior of its occupants and determine components that tend to become landmarks and set the architectural features of egress route in line with the directions that they navigate people. Research on topological cognition of environmental and its effect on way-finding task in emergency evacuation is proposed for future.

Keywords: architectural design, egress route, way-finding, fire safety, evacuation

Procedia PDF Downloads 174

Authors: Varun Singh, Mainak Bandyopadhyay, Maharana Pratap Singh

Abstract:

The shortest path (SP) problem concerns with finding the shortest path from a specific origin to a specified destination in a given network while minimizing the total cost associated with the path. This problem has widespread applications. Important applications of the SP problem include vehicle routing in transportation systems particularly in the field of in-vehicle Route Guidance System (RGS) and traffic assignment problem (in transportation planning). Well known applications of evolutionary methods like Genetic Algorithms (GA), Ant Colony Optimization, Particle Swarm Optimization (PSO) have come up to solve complex optimization problems to overcome the shortcomings of existing shortest path analysis methods. It has been reported by various researchers that PSO performs better than other evolutionary optimization algorithms in terms of success rate and solution quality. Further Geographic Information Systems (GIS) have emerged as key information systems for geospatial data analysis and visualization. This research paper is focused towards the application of PSO for solving the shortest path problem between multiple points of interest (POI) based on spatial data of Allahabad City and traffic speed data collected using GPS. Geovisualization of results of analysis is carried out in GIS.

Keywords: particle swarm optimization, GIS, traffic data, outliers

Procedia PDF Downloads 483

Authors: M. Abdoul-Hakim, A. Zeroual, H. Garmes

Abstract:

2-Chlorobenzimidazoles are amphoteric compounds and versatile intermediates for the construction of polycyclic heterocycles. In this theoretical study performed by DFT at the B3LYP/6-311+G(d,p) level, we showed that the most likely route to obtain benzimidazo[1,2-d]oxadiazole from the reaction of 2-Chlorobenzimidazole with benzonitrile N-oxide involves the presence of anionic species, a concerted mechanism is not possible. The inclusion of the effect of the polar protic solvent (MeOH) favors the course of the reaction. The key interactions causing bond formation and breakage were identified by ELF topological analysis.

Keywords: benzimidazo[1, 2-d]oxadiazole, benzonitrile N-oxide, DFT, ELF, polycyclic heterocycles

Procedia PDF Downloads 101

Authors: Tim Dunne, Jiaxiang Ren, Lei Zhao, Peng Cheng, Yi Song, Yu Liu, Wenhan Yue, Xiongwen Yang

Abstract:

Two decades of the Shale Revolution has transforming transformed the global energy market, in part by the adaption of multi-stage dissolvable frac plugs. Magnesium has been favored for the bulk of plugs, requiring development of materials to suit specific field requirements. Herein, the mechanical and dissolution results from equal channel angular pressing (ECAP) of two cast dissolvable magnesium alloy are described. ECAP was selected as a route to increase the mechanical properties of two formulations of dissolvable magnesium, as solutionizing failed. In this study, 1” square cross section samples cast Mg alloys formulations containing rare earth were processed at temperatures ranging from 200 to 350 °C, at a rate of 0.005”/s, with a backpressure from 0 to 70 MPa, in a brass, or brass + graphite sheet. Generally, the yield and ultimate tensile strength (UTS) doubled for all. For formulation DM-2, the yield increased from 100 MPa to 250 MPa; UTS from 175 MPa to 325 MPa, but the strain fell from 2 to 1%. Formulation DM-3 yield increased from 75 MPa to 200 MPa, UTS from 150 MPa to 275 MPa, with strain increasing from 1 to 3%. Meanwhile, ECAP has also been found to reduce the dissolution rate significantly. A microstructural analysis showed grain refinement of the alloy and the movement of secondary phases away from the grain boundary. It is believed that reconfiguration of the grain boundary phases increased the mechanical properties and decreased the dissolution rate. ECAP processing of dissolvable high rare earth content magnesium is possible despite the brittleness of the material. ECAP is a possible processing route to increase mechanical properties for dissolvable aluminum alloys that do not extrude.

Keywords: equal channel angular processing, dissolvable magnesium, frac plug, mechanical properties

Procedia PDF Downloads 116

Authors: Daniela Istrati, Alina Morosan, Maria Stanca, Bogdan Purcareanu, Adrian Fudulu, Laura Olariu, Alice Buteica, Ion Mindrila, Rodica Cristescu, Dan Eduard Mihaiescu

Abstract:

Our present work is related to the synthesis, characterization and applications of new nanocomposite materials based on silica mesoporous nanocompozites systems. The nanocomposite support was obtained by using a specific step–by–step multilayer structure buildup synthetic route, characterized by XRD (X-Ray Difraction), TEM (Transmission Electron Microscopy), FT-IR (Fourier Transform-Infra Red Spectrometry), BET (Brunauer–Emmett–Teller method) and loaded with Salvia officinalis plant extract obtained by a hydro-alcoholic extraction route. The sustained release of the target compounds was studied by a modified LC method, proving low release profiles, as expected for the high specific surface area support. The obtained results were further correlated with the in vitro / in vivo behavior of the nanocomposite material and recommending the silica mesoporous nanocomposites as good candidates for biomedical applications. Acknowledgements: This study has been funded by the Research Project PN-III-P2-2.1-PTE-2016-0160, 49-PTE / 2016 (PROZECHIMED) and Project Number PN-III-P4-ID-PCE-2016-0884 / 2017.

Keywords: biomedical, mesoporous, nanocomposites, natural products, sustained release

Procedia PDF Downloads 217

Authors: Yu Song, Yuefei Jin

Abstract:

Urban public transportation can be integrated when there is an efficient connection between urban rail lines, however, there are currently no effective or quick solutions being investigated for this connection. This paper analyzes the space-time distribution and travel demand of passenger connection travel based on taxi track data and data from the road network, excavates potential bus connection stations based on potential connection demand data, and introduces the link growth probability model in the complex network to solve the basic connection bus lines in order to ascertain the direction of the bus lines that are the most connected given the demand characteristics. Then, a tree view exhaustive approach based on constraints is suggested based on graph theory, which can hasten the convergence of findings while doing chain calculations. This study uses WEI QU NAN Station, the Xi'an Metro Line 2 terminal station in Shaanxi Province, as an illustration, to evaluate the model's and the solution method's efficacy. According to the findings, 153 prospective stations have been dug up in total, the feeder bus network for the entire line has been laid out, and the best route adjustment strategy has been found.

Keywords: feeder bus, route optimization, link growth probability, the graph theory

Procedia PDF Downloads 77

Authors: Dionisios Panagiotaras, Dimitrios Papoulis, Elias Stathatos

Abstract:

Microfibrous palygorskite and tubular halloysite clay mineral combined with nanocrystalline TiO2 are incorporating in the preparation of nanocomposite films on glass substrates via sol-gel route at 450 °C. The synthesis is employing nonionic surfactant molecule as pore directing agent along with acetic acid-based sol-gel route without addition of water molecules. Drying and thermal treatment of composite films ensure elimination of organic material lead to the formation of TiO2 nanoparticles homogeneously distributed on the palygorskite or halloysite surfaces. Nanocomposite films without cracks of active anatase crystal phase on palygorskite and halloysite surfaces are characterized by microscopy techniques, UV-Vis spectroscopy, and porosimetry methods in order to examine their structural properties. The composite palygorskite-TiO2 and halloysite-TiO2 films with variable quantities of palygorskite and halloysite were tested as photocatalysts in the photo-oxidation of Basic Blue 41 azo dye in water. These nanocomposite films proved to be most promising photocatalysts and highly effective to dye’s decoloration in spite of small amount of palygorskite -TiO2 or halloysite- TiO2 catalyst immobilized onto glass substrates mainly due to the high surface area and uniform distribution of TiO2 on clay minerals avoiding aggregation.

Keywords: halloysite, palygorskite, photocatalysis, titanium dioxide

Procedia PDF Downloads 315

Authors: Ana C. R. P. Ferreira, Adriano H. P. Pereira

Abstract:

Given the frequent variation of mineral properties throughout the Araxá pyrochlore deposit, even if a good homogenization work has been carried out before feeding the processing plants, an operation with quality and performance’s high variety standard is expected. These results could be improved and standardized if the blend composition parameters that most influence the processing route are determined, and then the types of raw materials are grouped by them, finally presenting a great reference with operational settings for each group. Associating the physical and chemical parameters of a unit operation through benchmarking or even an optimal reference of metallurgical recovery and product quality reflects in the reduction of the production costs, optimization of the mineral resource, and guarantee of greater stability in the subsequent processes of the production chain that uses the mineral of interest. Conducting a comprehensive exploratory data analysis to identify which characteristics of the ore are most relevant to the process route, associated with the use of Machine Learning algorithms for grouping the raw material (ore) and associating these with reference variables in the process’ benchmark is a reasonable alternative for the standardization and improvement of mineral processing units. Clustering methods through Decision Tree and K-Means were employed, associated with algorithms based on the theory of benchmarking, with criteria defined by the process team in order to reference the best adjustments for processing the ore piles of each cluster. A clean user interface was created to obtain the outputs of the created algorithm. The results were measured through the average time of adjustment and stabilization of the process after a new pile of homogenized ore enters the plant, as well as the average time needed to achieve the best processing result. Direct gains from the metallurgical recovery of the process were also measured. The results were promising, with a reduction in the adjustment time and stabilization when starting the processing of a new ore pile, as well as reaching the benchmark. Also noteworthy are the gains in metallurgical recovery, which reflect a significant saving in ore consumption and a consequent reduction in production costs, hence a more rational use of the tailings dams and life optimization of the mineral deposit.

Keywords: mineral clustering, machine learning, process optimization, pyrochlore processing

Procedia PDF Downloads 143

Authors: Fatma El-Zahraa El-Taher, Ayman Taha, Jane Courtney, Susan Mckeever

Abstract:

Understanding road networks plays an important role in navigation applications such as self-driving vehicles and route planning for individual journeys. Intersections of roads are essential components of road networks. Understanding the features of an intersection, from a simple T-junction to larger multi-road junctions, is critical to decisions such as crossing roads or selecting the safest routes. The identification and profiling of intersections from satellite images is a challenging task. While deep learning approaches offer the state-of-the-art in image classification and detection, the availability of training datasets is a bottleneck in this approach. In this paper, a labelled satellite image dataset for the intersection recognition problem is presented. It consists of 14,692 satellite images of Washington DC, USA. To support other users of the dataset, an automated download and labelling script is provided for dataset replication. The challenges of construction and fine-grained feature labelling of a satellite image dataset is examined, including the issue of how to address features that are spread across multiple images. Finally, the accuracy of the detection of intersections in satellite images is evaluated.

Keywords: satellite images, remote sensing images, data acquisition, autonomous vehicles

Procedia PDF Downloads 144

Authors: Jeongwoo Lee

Abstract:

Children are the most vulnerable travelers and they are at risk for pedestrian injury. Creating a safe route to school is important because walking to school is one of the main opportunities for promotion of needed physical exercise among children. This study examined how the built environmental attributes near an elementary school influence traffic accidents among school-aged children. The study used two complementary data sources including the locations of police-reported pedestrian crashes and the built environmental characteristics of school areas. The environmental attributes of road segments were collected through GIS measurements of local data and actual site audits using the inventory developed for measuring pedestrian-crash risk scores. The inventory data collected at 840 road segments near 32 elementary schools in the city of Ulsan. We observed all segments in a 300-meter-radius area from the entrance of an elementary school. Segments are street block faces. The inventory included 50 items, organized into four domains: accessibility (17items), pleasurability (11items), perceived safety from traffic (9items), and traffic and land-use measures (13items). Elementary schools were categorized into two groups based on the distribution of the pedestrian-crash hazard index scores. A high pedestrian-crash zone was defined as an school area within the eighth, ninth, and tenth deciles, while no pedestrian-crash zone was defined as a school zone with no pedestrian-crash accident among school-aged children between 2013 and 2016. No- and high pedestrian-crash zones were compared to determine whether different settings of the built environment near the school lead to a different rate of pedestrian-crash incidents. The results showed that a crash risk can be influenced by several environmental factors such as a shape of school-route, number of intersections, visibility and land-use in a street, and a type of sidewalk. The findings inform policy for creating safe routes to school to reduce the pedestrian-crash risk among children by focusing on school zones.

Keywords: active school travel, school zone, pedestrian crash, safety route to school

Procedia PDF Downloads 245

Authors: Waleerak Sittisom

Abstract:

The objectives of this research were to analyze transportation route management, to identify potential cost reductions in logistic operation. In-depth interview techniques and small group discussions were utilized with 25 participants from various backgrounds in the areas of logistics. The findings of this research revealed that there were four areas that companies are able to effectively manage a logistic cost reduction: managing the space within the transportation vehicles, managing transportation personnel, managing transportation cost, and managing control of transportation. On the other hand, there were four areas that companies were unable to effectively manage a logistic cost reduction: the working process of transportation, the route planning of transportation, the service point management, and technology management. There are five areas that cost reduction is feasible: personnel management, process of working, map planning, service point planning, and technology implementation. To be able to reduce costs, the transportation companies should suggest that customers use a file system to save truck space. Also, the transportation companies need to adopt new technology to manage their information system so that packages can be reached easy, safe, and fast. Staff needs to be trained regularly to increase knowledge and skills. Teamwork is required to effectively reduce the costs.

Keywords: cost reduction, management, logistics, transportation

Procedia PDF Downloads 498

Authors: Soumen Mitra, Aparna Saha

Abstract:

The perceived link between the city and the countryside is evolving rapidly and is getting shifted away from the assumptions of mainstream paradigms to new conceptual networks where rural-urban links are being redefined. In this conceptual field, the fringe interface is still considered as a transitional zone between city and countryside, and is defined as a diffused area rather than a discrete territory. In developing countries fringe areas are said to have both rural and urban characteristics but are devoid of basic municipal facilities. Again, when the urban core areas envelopes the fringe areas along with it the character of fringe changes but services are not well facilitated which in turn results to uneven growth, rapid and haphazard development. One of the major services present in fringe areas is inter-linkages in terms of transit corridors. Planning for the appropriate and sustainable future of fringe areas requires a sheer focus on these corridors pertaining to transit facility, for better accessibility and mobility. Inducing a transit facility plan enhances the various facilities and also increases their proximity for user groups. The study focuses on the western fringe region of Kolkata metropolis which is a major source of industrial hub and housing sector, thus converting the agricultural lands into non-agricultural use. The study emphasizes on providing transit facilities both physical (stops, sheds, terminals, etc.) and operational (ticketing system, route prioritization, integration of transit modes, etc.), to facilitate the region as well as accelerate the growth pattern systematically. Hence, the scope of this work is on the basis of prevailing conditions in fringe areas and attempts for an effective transit facility plan. The strategies and recommendations are in terms of road widening, service coverage, feeder route prioritization, bus stops facilitation, pedestrian facilities, etc, which in turn enhances the region’s growth pattern. Thus, this context of transit facility planning acts as a catalytic agent to avoid the future unplanned growth and accelerates it towards an integrated development.

Keywords: feeder route, fringe, municipal planning, transit facility

Procedia PDF Downloads 177

Authors: Rafi Ullah, Shah Muhammad Emaduddin, Taha Jilani

Abstract:

Vehicle Adhoc Networks (VANET) belongs to a special class of Mobile Adhoc Network (MANET) with high mobility. Network is created by road side vehicles equipped with communication devices like GPS and Wifi etc. Since the environment is highly dynamic due to difference in speed and high mobility of vehicles and weak stability of the network connection, it is a challenging task to design an efficient routing protocol for such an unstable environment. Our proposed algorithm uses heuristic for the calculation of optimal path for routing the packet efficiently in collaboration with several other parameters like geographical location, speed, priority, the distance among the vehicles, communication range, and networks congestion. We have incorporated probabilistic, heuristic and machine learning based approach inconsistency with the relay function of the memory buffer to keep the packet moving towards the destination. These parameters when used in collaboration provide us a very strong and admissible heuristics. We have mathematically proved that the proposed technique is efficient for the routing of packets, especially in a medical emergency situation. These networks can be used for medical emergency, security, entertainment and routing purposes.

Keywords: heuristics routing, intelligent routing, VANET, route optimization

Procedia PDF Downloads 176

Authors: Hatem Abou-Senna

Abstract:

Interstate 4 (I-4) is a primary east-west transportation corridor between Tampa and Daytona cities, serving commuters, commercial and recreational traffic. I-4 is known to have severe recurring congestion during peak hours. The congestion spans about 11 miles in the evening peak period in the central corridor area as it is considered the only non-tolled limited access facility connecting the Orlando Central Business District (CBD) and the tourist attractions area (Walt Disney World). Florida officials had been skeptical of tolling I-4 prior to the recent legislation, and the public through the media had been complaining about the excessive toll facilities in Central Florida. So, in search for plausible mitigation to the congestion on the I-4 corridor, this research is implemented to evaluate the effectiveness of different toll pricing alternatives that might divert traffic from I-4 to the toll facilities during the peak period. The network is composed of two main diverging limited access highways, freeway (I-4) and toll road (SR 417) in addition to two east-west parallel toll roads SR 408 and SR 528, intersecting the above-mentioned highways from both ends. I-4 and toll road SR 408 are the most frequently used route by commuters. SR-417 is a relatively uncongested toll road with 15 miles longer than I-4 and $5 tolls compared to no monetary cost on 1-4 for the same trip. The results of the calibrated Orlando PARAMICS network showed that percentages of route diversion vary from one route to another and depends primarily on the travel cost between specific origin-destination (O-D) pairs. Most drivers going from Disney (O1) or Lake Buena Vista (O2) to Lake Mary (D1) were found to have a high propensity towards using I-4, even when eliminating tolls and/or providing real-time information. However, a diversion from I-4 to SR 417 for these OD pairs occurred only in the cases of the incident and lane closure on I-4, due to the increase in delay and travel costs, and when information is provided to travelers. Furthermore, drivers that diverted from I-4 to SR 417 and SR 528 did not gain significant travel-time savings. This was attributed to the limited extra capacity of the alternative routes in the peak period and the longer traveling distance. When the remaining origin-destination pairs were analyzed, average travel time savings on I-4 ranged between 10 and 16% amounting to 10 minutes at the most with a 10% increase in the network average speed. High propensity of diversion on the network increased significantly when eliminating tolls on SR 417 and SR 528 while doubling the tolls on SR 408 along with the incident and lane closure scenarios on I-4 and with real-time information provided. The toll roads were found to be a viable alternative to I-4 for these specific OD pairs depending on the user perception of the toll cost which was reflected in their specific travel times. However, on the macroscopic level, it was concluded that route diversion through toll reduction or elimination on surrounding toll roads would only have a minimum impact on reducing I-4 congestion during the peak period.

Keywords: congestion pricing, dynamic feedback assignment, microsimulation, paramics, route diversion

Procedia PDF Downloads 178

Authors: Mohammad Ali Farrokhpour

Abstract:

In the current decade and sustainable transportation systems, scooter sharing has attracted widespread attention as an environmentally-friendly means of public transportation which can help develop public transportation. The combination of scooters and subway in the area of sustainable transportation systems can provide a great many opportunities for developing access to public transportation. Of the challenges which have arisen and initiated discussions of interest about the implementation of a scooter-subway system to replace personal vehicles is the issue of routing in the aforementioned system. This has been chosen as the main subject of the present paper. Thus, the present paper provides an account for routing in this system. Because the issue of routing includes multiple factors such as time, costs, traffic, green spaces, etc., the above-mentioned problem is considered to be a multi-objective NP-hard optimization problem. For this purpose, the hybrid optimization approach of PSO-GA has been put forward in the present paper for the provided answers to be of higher accuracy and validity than those of normal optimization methods. The results obtained from modeling and problem solving for the case study in the MATLAB software are indicative of the efficiency and desirability of the model and the proposed approach for solving the model

Keywords: route planning, scooter sharing, public transportation, sharing system

Procedia PDF Downloads 84

Authors: Richa Sinha, Mohammad Irfan Javed, Sanjay Singh

Abstract:

Introduction: Good antimicrobial prescribing reduces length of stay in hospital, risk of adverse events, antimicrobial resistance, and unnecessary hospital expenditure. The aim of this prospective audit was to identify any problems with antimicrobial prescribing including documentation of the relevant aspects as well as appropriateness of antibiotics use. The audit was conducted on the surgical wards in a teaching hospital in the UK. Methods: Standards included the indication, duration, choice, and prescription of antibiotic should be in line with current Regional Guidelines and should be clearly documented on the prescription chart. There should be an entry in each patients’ medical record of the diagnosis and indication for each acute antibiotic prescription issued. All prescriptions should clearly document the route, frequency and dose of antibiotic. Data collection was done for 2 weeks in the month of March 2014. A proforma including all the questions above was completed for all the patients. The results were analysed using Excel. Results: 35 patients in total were selected for the audit. 85.7% of patients had indication of antibiotic documented on the prescription chart and 68.5% of patients had indication documented in the notes. The antibiotic used was in line with hospital guidelines in 45.7% of patients, however, in a further 28.5% of patients the reason for the antibiotic prescription was microbiology approved. Therefore, in total 74.2% of patients had been prescribed appropriate antibiotics. The duration of antibiotic was documented in 68.6% of patients and the antibiotic was reviewed in 37.1% of patients. The dose, frequency and route was documented clearly in 100% of patients. Conclusion: Overall, prescribing can be improved on the surgical wards in this hospital. Only 37.1% of patients had clear documentation of a review of antibiotics. It may be that antibiotics have been reviewed but this should be clearly highlighted on the prescription chart or the notes. Failure to review antibiotics can lead to poor patient care and antimicrobial resistance and therefore it is important to address this. It is also important to address the appropriateness of antibiotics as inappropriate antibiotic prescription can lead to failure of treatment as well as antimicrobial resistance. The good points from the audit was that all patients had clear documentation of dose, route and frequency which is extremely important in the administration of antibiotics. Recommendations from this audit included to emphasize good antimicrobial prescribing at induction (twice yearly), an antimicrobial handbook for junior doctors, and re-audit in 6 months time.

Keywords: prescribing, antimicrobial, indication, duration

Procedia PDF Downloads 303

Authors: Haibo Sheng, Yuan Hu

Abstract:

Spinel structure Zinc stannate (Zn2SnO4, ZS)/Graphene was successfully synthesized by a simple in situ hydrothermal route. Morphological study and structure analysis confirmed the homogenously loading of ZS on the graphene sheets. Then, the resulted ZS/graphene hybrids were incorporated into epoxy resin to form EP/ZS/graphene composites by a solvent dispersion method. Improved thermal stability was investigated by Thermogravimetric Analysis (TGA). Cone calorimeter result showed low peak heat release rate (PHRR). Toxical gases release during combustion was evaluated by a facile device organized in our lab. The results showed that the release of NOx, HCN decrease of about 55%. Also, TG-IR technology was used to investigate the gas release during the EP decomposition process. The CO release had decreased about 80%.The EP/G/ZS showed lowest hazards during combustion (including flame retardancy, thermal stability, lower toxical gases release and so on) than pure EP.

Keywords: fire hazards, zinc stannate, epoxy resin, toxical gas hazards

Procedia PDF Downloads 182

Authors: Paula Pita-Galán

Abstract:

In 1920 Georgiana Goddard King, an Art Historian and Professor at Bryn Mawr College (PA, USA), published The Way of Saint James (New York: P.G. Putnam’s Sons), one of the earliest modern guides of this pilgrimage route. In its three volumes, the author described the towns and villages crossed by the Camino, talking about the history, traditions, monuments, and the people that she had met during her own pilgrimage together with the photographer Edith H. Lowber. The two women walked the route from Toulouse to Santiago in several journeys that took place between 1911 and 1914, travelling with funds of the Hispanic Society of New York. The cultural interest that motivated the journey explains how King intertwines in her narration history, anthropology, geography, art history, and religion, giving; as a result, the book targeted intellectuals, curious travelers, and tourist rather than pilgrims in a moment in which the pilgrimage to Santiago had almost disappeared as a practice. The Way of Saint James is barely known nowadays, so the aim of this research is disseminate it, focusing on the modernity of its approach and pointing at the link that it has with Georgiana King’s understanding of art as a product of the culture and civilization that produces it. In this paper, we will analyze The Way of Saint James in its historiographical context as it was written during the rise of the interest on Spain and its culture in the United States of America; paying special attention on the relationship of the author with the Hispanic Society and sir Archer Milton Huntington. On the other hand, we will look into Georgiana Goddard King’s work as an scholar by analyzing her works and the personal papers (letters, notes, and manuscripts) that she left in Bryn Mawr College, where I have been researching with a Fulbright grant. As a result, we will understand the pioneer approach of this unique guide of the Way of Saint James as a reflection of Georgiana King’s own modernity as an scholar. The wide cultural interests of King gave, as a result, a guide that offers a transversal knowledge of The Way of Saint James, together with King’s impressions and experiences, in the same way of current guides but far from the ‘objective’ and formalist methodology followed by her colleagues. This kind of modernity was badly understood at her time and helped the oblivion of this book as well as her author.

Keywords: georgiana goddard king, the way of saint james, pilgrimage, cultural heritage, guide

Procedia PDF Downloads 129

Authors: A. Dėdelė, A. Miškinytė

Abstract:

The assessment of air pollution exposure in different microenvironments is important for better understanding the relationship between health effects caused by air pollution. The recent researches revealed that the level of air pollution in transport microenvironment contributes considerably to the total exposure of air pollution. The aim of the study was to determine air pollution of nitrogen dioxide and to assess the exposure of NO2 dependence on the chosen commuting mode using a global positioning system (GPS). The same travel destination was chosen and 30 rides in three different commuting modes: cycling, walking, and public transport were made. Every different mean of transport is associated with different route. GPS device and travel diary data were used to track all routes of different commuting modes. Air pollution of nitrogen dioxide was determined using the ADMS-Urban dispersion model. The average annual concentration of nitrogen dioxide was modeled for 2011 year in Kaunas city. The geographical information systems were used to visualize the travel routes, to create maps indicating the route of different commuting modes and to combine modelled nitrogen dioxide data. The results showed that there is a significant difference between the selected commuting mode and the exposure of nitrogen dioxide. The concentrations in the microenvironments were 22.4 μg/m3, 21.4 μg/m3, and 25.9 μg/m3 for cycling, walking and public transport respectively. Of all the modes of commuting, the highest average exposure of nitrogen dioxide was found travelling by public transport, while the lowest average concentration of NO2 was determined by walking.

Keywords: nitrogen dioxide, dispersion model, commuting mode, GPS

Procedia PDF Downloads 432

Authors: Bruce G. Wilson

Abstract:

The collection of municipal solid waste at the curbside is a complex operation that is repeated daily under varying circumstances around the world. There have been several attempts to develop Monte Carlo simulation models of the waste collection process dating back almost 50 years. Despite this long history, the use of simulation modeling as a planning or optimization tool for waste collection is still extremely limited in practice. Historically, simulation modeling of waste collection systems has been hampered by the limitations of computer hardware and software and by the availability of representative input data. This paper outlines the development of a Monte Carlo simulation model that overcomes many of the limitations contained in previous models. The model uses a general purpose simulation software program that is easily capable of modeling an entire waste collection network. The model treats the stops on a waste collection route as a queue of work to be processed by a collection vehicle (or server). Input data can be collected from a variety of sources including municipal geographic information systems, global positioning system recorders on collection vehicles, and weigh scales at transfer stations or treatment facilities. The result is a flexible model that is sufficiently robust that it can model the collection activities in a large municipality, while providing the flexibility to adapt to changing conditions on the collection route.

Keywords: modeling, queues, residential waste collection, Monte Carlo simulation

Procedia PDF Downloads 400

Authors: Veronique Jubera, Guillaume Salek, Manuel Gaudon, Alain Garcia, Alain Demourgues

Abstract:

Luminescence of transition metal and rare earth elements cover ultraviolet to far infrared wavelengths. Applications of phosphors are numerous. One can cite lighting, sensing, laser, energy, medical or military applications. But regarding each domain, specific criteria are required and they can be achieved with a strong control of the chemical composition. Emission of doped materials can be tailored with modifications of the local environment of the cations. For instance, the increase of the crystal field effect shifts the divalent manganese radiative transitions from the green to the red color. External factor as heat-treatment can induce changes of the doping element location or modify the unit cell crystalline symmetry. By controlling carefully the synthesis route, it is possible to initiate emission shift and to establish the thermal history of a compound. We propose to demonstrate through the luminescence of divalent manganese and trivalent rare earth doped oxide, that it is possible to follow the thermal history of a material. After optimization of the synthesis route, structural and optical properties are discussed. Finally, thermal calibration graphs are successfully established on these doped compounds. This makes these materials promising probe for thermal sensing.

Keywords: emission, thermal sensing, transition metal, rare eath element

Procedia PDF Downloads 385

Authors: Maisa Sales Gama Tobias, Humberto de Paiva Junior, Luciano Silva Brito, Rui António Rodrigues Ramos

Abstract:

Waterway transport in the Amazon was the first means of access and occupation in the region. For the economic and social matter of high importance, still nowadays one of the main transport modes to several places in the region. To some places, still the only transport mode. With the advent of the pandemic, transport companies that already faced management challenges began to experience unprecedented structural changes and trends in trade and global supply chains. Thus, companies need operational reorganization to maintain the sustainability of the service under the penalty of loss of demand. Allied to this fact, it was observed that the demand presented behavior changes to adapt to this new moment. However, the lack of information about these changes makes it difficult to find solutions to maintain the quality of service. This work aimed to characterize the changes in the demand of waterway passengers through an empirical study with field research involving interviews with users and crew, on-board journeys, and visits to the waterway service company. The case study is the route Belém-Camara, on Marajó Island, in the state of Pará. This line is traditionally the only means of transport for this route, besides air transport on a much smaller scale. The collected data had a descriptive and analytical statistical treatment presented in this work. As the main result, the COVID-19 pandemic has caused significant changes, mainly in trip time and motives and, in the perception itself on service quality by part of the demand, with the increase of trip time and the feeling of insecurity. In conclusion, the service operator must review cost management and business survival strategies and tactics. The viability of the service and the social guarantee of transport proved to be threatened, putting at risk the service to the riverside populations.

Keywords: demand of waterway transport passengers, data analysis, COVID-19, amazonia

Procedia PDF Downloads 113

Authors: Saimir Cenameri, Arjana Tereziu, Kastriot Dallaku

Abstract:

Introduction: Intra-uterine death is a common problem in obstetrical practice, and can lead to complications if left to resolve spontaneously. The cervix is unprepared, making inducing of labor difficult. Misoprostol is a synthetic prostaglandin E1 analogue, inexpensive, and is presented valid thanks to its ability to bring about changes in the cervix that lead to the induction of uterine contractions. Misoprostol is quickly absorbed when taken orally, resulting in high initial peak serum concentrations compared with the vaginal route. The vaginal misoprostol peak serum concentration is not as high and demonstrates a more gradual serum concentration decline. This is associated with many benefits for the patient; fast induction of labor; smaller doses; and fewer side effects (dose-depended). Mostly it has been used the regime of 50 μg/4 hour, with a high percentage of success and limited side effects. Objective: Evaluation of the efficiency of the use of oral and vaginal misoprostol in inducing labor, and comparing it with its use not by a previously defined protocol. Methods: Participants in this study included patients at U.H.O.G. 'Koco Gliozheni', Tirana from April 2004-July 2006, presenting with an indication for inducing labor in the third trimester for pregnancy termination. A total of 37 patients were randomly admitted for birth inducing activity, according to protocol (26), oral or vaginal protocol (10 vs. 16), and a control group (11), not subject to the protocol, was created. Oral or vaginal misoprostol was administered at a dose of 50 μg/4 h, while the fourth group participants were treated individually by the members of the medical staff. The main result of interest was the time between induction of labor to birth. Kruskal-Wallis test was used to compare the average age, parity, women weight, gestational age, Bishop's score, the size of the uterus and weight of the fetus between the four groups in the study. The Fisher exact test was used to compare day-stay and causes in the four groups. Mann-Whitney test was used to compare the time of the expulsion and the number of doses between oral and vaginal group. For all statistical tests used, the value of P ≤ 0.05 was considered statistically significant. Results: The four groups were comparable with regard to woman age and weight, parity, abortion indication, Bishop's score, fetal weight and the gestational age. There was significant difference in the percentage of deliveries within 24 hours. The average time from induction to birth per route (vaginal, oral, according to protocol and not according to the protocol) was respectively; 10.43h; 21.10h; 15.77h, 21.57h. There was no difference in maternal complications in groups. Conclusions: Use of vaginal misoprostol for inducing labor in the third trimester for termination of pregnancy appears to be more effective than the oral route, and even more to uses not according to the protocols approved before, where complications are greater and unjustified.

Keywords: inducing labor, misoprostol, pregnancy termination, third trimester

Procedia PDF Downloads 185

Authors: Gabriela D. Silva, Rodrigo L. O. R. Cunha, Mauricio D. Coutinho-Neto

Abstract:

In the last four decades the biological activities of selenium compounds has received great attention, particularly for hypervalent derivates from selenium (IV) used as enzyme inhibitors. The unregulated activity of cysteine proteases are related to the development of several pathologies, such as neurological disorders, cardiovascular diseases, obesity, rheumatoid arthritis, cancer and parasitic infections. These enzymes are therefore a valuable target for designing new small molecule inhibitors such as selenuranes. Even tough there has been advances in the synthesis and design of new selenuranes based inhibitors, little is known about their mechanism of action. It is a given that inhibition occurs through the reaction between the thiol group of the enzyme and the chalcogen atom. However, several open questions remain about the nature of the mechanism (associative vs. dissociative) and about the nature of the reactive species in solution under physiological conditions. In this work we performed a theoretical investigation on model systems to study the possible routes of substitution reactions. Nucleophiles may be present in biological systems, our interest is centered in the thiol groups from the cysteine proteases and the hydroxyls from the aqueous environment. We therefore expect this study to clarify the possibility of a route reaction in two stages, the first consisting of the substitution of chloro atoms by hydroxyl groups and then replacing these hydroxyl groups per thiol groups in selenuranes. The structures of selenuranes and nucleophiles were optimized using density function theory along the B3LYP functional and a 6-311+G(d) basis set. Solvent was treated using the IEFPCM method as implemented in the Gaussian 09 code. Our results indicate that hydrolysis from water react preferably with selenuranes, and then, they are replaced by the thiol group. It show the energy values of -106,0730423 kcal/mol for dople substituition by hydroxyl group and 96,63078511 kcal/mol for thiol group. The solvatation and pH reduction promotes this route, increasing the energy value for reaction with hydroxil group to -50,75637672 kcal/mol and decreasing the energy value for thiol to 7,917767189 kcal/mol. Alternative ways were analyzed for monosubstitution (considering the competition between Cl, OH and SH groups) and they suggest the same route. Similar results were obtained for aliphatic and aromatic selenuranes studied.

Keywords: chalcogenes, computational study, cysteine proteases, enzyme inhibitors

Procedia PDF Downloads 302