Search results for: electronic structure

Authors: D.Rached, M.Rabah

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First principles calculations are carried out to investigate the structural, electronic, and elastic properties of the utraincompressible materials, namely, noble metal carbide of Rhenium carbide (ReC) in four phases, the rocksalt (NaCl-B1), zinc blende (ZB-B2), the tungsten carbide(Bh) (WC), and the nickel arsenide (NiAs-B8).The ground state properties such as the equilibrium lattice constant, elastic constants, the bulk modulus its pressure derivate, and the hardness of ReC in these phases are systematically predicted by calculations from first–principles. The corresponding calculated bulk modulus is comparable with that of diamond, especially for the B8 –type rhenium carbide (ReC), the incompressibility along the c axis is demonstrated to exceed the linear incompressibility of diamond. Our calculations confirm in the nickel arsenide (B8) structure the ReC is found to be stable with a large bulk modulus B=440 GPa and the tungsten carbide (WC) structure becomes the most more favourable with to respect B3 and B1 structures, which ReC- WC is meta-stable. Furthermore, the highest bulk modulus values in the zinc blende (B3), rock salt (B1), tungsten carbide (WC), and the nickel arsenide (B8) structures (294GPa, 401GPa, 415GPa and 447 GPa, respectively) indicates that ReC is a hard material, and is superhard compound H(B8)= 36 GPa compared with the H(diamond)=96 GPa and H(c BN)=63.10 GPa.

Keywords: DFT, FP-LMTO, mechanical properties, elasticity, high pressure, thermodynamic properties, hard material

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Authors: Angga S. Fajar, A. Aminullah, J. Kiyono, R. A. Safitri

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This paper discusses about the application of ANN for optimizing of bridge structure design. ANN has been applied in various field of science concerning prediction and optimization. The structural optimization has several benefit including accelerate structural design process, saving the structural material, and minimize self-weight and mass of structure. In this paper, there are three types of bridge structure that being optimized including PSC I-girder superstructure, composite steel-concrete girder superstructure, and RC bridge pier. The different optimization strategy on each bridge structure implement back propagation method of ANN is conducted in this research. The optimal weight and easier design process of bridge structure with satisfied error are achieved.

Keywords: bridge structures, ANN, optimization, back propagation

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Authors: Michael Ward, Eliana Kalakouti, Andrew Alabi

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Aim: The handover process is recognized as a vulnerable step in the patient care pathway where errors are likely to occur. As such, it is a major preventable cause of patient harm due to human factors of poor communication and systematic error. The aim of this study was to audit the general surgery department’s weekend handover process compared to the recommended criteria for safe handover as set out by the Royal College of Surgeons (RCS). Method: A retrospective audit of the General Surgery department’s Friday patient lists and patient medical notes used for weekend handover in a London-based District General Hospital (DGH). Medical notes were analyzed against RCS's suggested criteria for handover. A standardized paper weekend handover proforma was then developed in accordance with guidelines and circulated in the department. A post-intervention audit was then conducted using the same methods for cycle 1. For cycle 2, we introduced an electronic weekend handover tool along with Electronic Patient Records (EPR). After a one-month period, a second post-intervention audit was conducted. Results: Following cycle 1, the paper weekend handover proforma was only used in 23% of patient notes. However, when it was used, 100% of them had a plan for the weekend, diagnosis and location but only 40% documented potential discharge status and 40% ceiling of care status. Qualitative feedback was that it was time-consuming to fill out. Better results were achieved following cycle 2, with 100% of patient notes having the electronic proforma. Results improved with every patient having documented ceiling of care, discharge status and location. Only 55% of patients had a past surgical history; however, this was still an increase when compared to paper proforma (45%). When comparing electronic versus paper proforma, there was an increase in documentation in every domain of the handover outlined by RCS with an average relative increase of 1.72 times (p<0.05). Qualitative feedback was that the autofill function made it easy to use and simple to view. Conclusion: These results demonstrate that the implementation of an electronic autofill handover proforma significantly improved handover compliance with RCS guidelines, thereby improving the transmission of information from week-day to weekend teams.

Keywords: surgery, handover, proforma, electronic handover, weekend, general surgery

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Authors: S. R. Shamili, C. Natarajan, J. Karthikeyan

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Rapid growth of world population and widespread urbanization has remarkably increased the development of the construction industry which caused a huge demand for sand and gravels. Environmental problems occur when the rate of extraction of sand, gravels, and other materials exceeds the rate of generation of natural resources; therefore, an alternative source is essential to replace the materials used in concrete. Now-a-days, electronic products have become an integral part of daily life which provides more comfort, security, and ease of exchange of information. These electronic waste (E-Waste) materials have serious human health concerns and require extreme care in its disposal to avoid any adverse impacts. Disposal or dumping of these E-Wastes also causes major issues because it is highly complex to handle and often contains highly toxic chemicals such as lead, cadmium, mercury, beryllium, brominates flame retardants (BFRs), polyvinyl chloride (PVC), and phosphorus compounds. Hence, E-Waste can be incorporated in concrete to make a sustainable environment. This paper deals with the composition, preparation, properties, classification of E-Waste. All these processes avoid dumping to landfills whilst conserving natural aggregate resources, and providing a better environmental option. This paper also provides a detailed literature review on the behaviour of concrete with incorporation of E-Wastes. Many research shows the strong possibility of using E-Waste as a substitute of aggregates eventually it reduces the use of natural aggregates in concrete.

Keywords: dumping, electronic waste, landfill, toxic chemicals

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Authors: Pachawo Bisani, Goodall Nyirenda

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The Malawi National Antiretroviral Therapy (NART) Electronic Medical Record (EMR) system was designed and developed with guidance from the Ministry of Health through the Department of HIV and AIDS (DHA) with the aim of supporting the management of HIV patient data and reporting in high prevalence ART clinics. As of 2021, the system has been scaled up to over 206 facilities across the country. The system is integrated with the clinical decision support system (CDSS) to assist healthcare providers in making a decision about an individual patient at a particular point in time. Despite NART EMR undergoing several evaluations and assessments, little has been done to evaluate the clinical decision support system in the NART EMR system. Hence, the study aimed to evaluate the use of CDSS in the NART EMR system in Malawi. The study adopted a mixed-method approach, and data was collected through interviews, observations, and questionnaires. The study has revealed that the CDSS tools were integrated into the ART clinic workflow, making it easy for the user to use it. The study has also revealed challenges in system reliability and information accuracy. Despite the challenges, the study further revealed that the system is effective and efficient, and overall, users are satisfied with the system. The study recommends that the implementers focus more on the logic behind the clinical decision-support intervention in order to address some of the concerns and enhance the accuracy of the information supplied. The study further suggests consulting the system's actual users throughout implementation.

Keywords: clinical decision support system, electronic medical record system, usability, antiretroviral therapy

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Authors: Khaldon Lweesy, Feryal Alskafi, Rabaa Hammad, Shaker Khanfar, Yara Alsukhni

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Electronic noses are devices designed to emulate the humane sense of smell by characterizing and differentiating odor profiles. In this study, we build a low-cost e-nose using an array module containing four different types of metal oxide semiconductor gas sensors. We used this system to create a profile for a meat specimen over three days. Then using a pattern recognition software, we correlated the odor of the specimen to its age. It is a simple, fast detection method that is both non-expensive and non-destructive. The results support the usage of this technology in food control management.

Keywords: e-nose, low cost, odor detection, food safety

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Authors: Alexandre Barbosa de Almeida, Telma Woerle de Lima Soares

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Protein structure prediction is a challenging task in the bioinformatics field. The biological function of all proteins majorly relies on the shape of their three-dimensional conformational structure, but less than 1% of all known proteins in the world have their structure solved. This work proposes a deep learning model to address this problem, attempting to predict some aspects of the protein conformations. Throughout a process of multiobjective dominance, a recurrent neural network was trained to abstract the particular bias of each individual multiobjective algorithm, generating a heuristic that could be useful to predict some of the relevant aspects of the three-dimensional conformation process formation, known as protein folding.

Keywords: Ab initio heuristic modeling, multiobjective optimization, protein structure prediction, recurrent neural network

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Authors: Chunyang Miao, Bingxin Li, Shanglong Ning, Christopher J. B. Ford

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While it is challenging to fabricate electronic devices close to atomic dimensions in conventional top-down lithography, molecular electronics is promising to help maintain the exponential increase in component densities via using molecular building blocks to fabricate electronic components from the bottom up. It offers smaller, faster, and more energy-efficient electronic and photonic systems. A self-assembled monolayer (SAM) of molecules is a layer of molecules that self-assembles on a substrate. They are mechanically flexible, optically transparent, low-cost, and easy to fabricate. A large-area multi-layer structure has been designed and investigated by the team, where a SAM of designed molecules is sandwiched between graphene and gold electrodes. Each molecule can act as a quantum dot, with all molecules conducting in parallel. When a source-drain bias is applied, significant current flows only if a molecular orbital (HOMO or LUMO) lies within the source-drain energy window. If electrons tunnel sequentially on and off the molecule, the charge on the molecule is well-defined and the finite charging energy causes Coulomb blockade of transport until the molecular orbital comes within the energy window. This produces ‘Coulomb diamonds’ in the conductance vs source-drain and gate voltages. For different tunnel barriers at either end of the molecule, it is harder for electrons to tunnel out of the dot than in (or vice versa), resulting in the accumulation of two or more charges and a ‘Coulomb staircase’ in the current vs voltage. This nanostructure exhibits highly reproducible Coulomb-staircase patterns, together with additional oscillations, which are believed to be attributed to molecular vibrations. Molecules are more isolated than semiconductor dots, and so have a discrete phonon spectrum. When tunnelling into or out of a molecule, one or more vibronic states can be excited in the molecule, providing additional transport channels and resulting in additional peaks in the conductance. For useful molecular electronic devices, achieving the optimum orbital alignment of molecules to the Fermi energy in the leads is essential. To explore it, a drop of ionic liquid is employed on top of the graphene to establish an electric field at the graphene, which screens poorly, gating the molecules underneath. Results for various molecules with different alignments of Fermi energy to HOMO have shown highly reproducible Coulomb-diamond patterns, which agree reasonably with DFT calculations. In summary, this large-area SAM molecular junction is a promising candidate for future electronic circuits. (1) The small size (1-10nm) of the molecules and good flexibility of the SAM lead to the scalable assembly of ultra-high densities of functional molecules, with advantages in cost, efficiency, and power dissipation. (2) The contacting technique using graphene enables mass fabrication. (3) Its well-observed Coulomb blockade behaviour, narrow molecular resonances, and well-resolved vibronic states offer good tuneability for various functionalities, such as switches, thermoelectric generators, and memristors, etc.

Keywords: molecular electronics, Coulomb blokade, electron-phonon coupling, self-assembled monolayer

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Authors: Asyraf Abdul Halim, Mohd Edil Abd Sukor, Obiyathulla Ismath Bacha

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This paper attempts to investigate the capital structure behavior of Shariah compliant firms of various levels as well those firms who are consistently Shariah non-compliant in Malaysia. The paper utilizes a unique dataset of firms of the heterogeneous level of Shariah-compliancy status over a 20 year period from the year 1997 to 2016. The paper focuses on the effects of dynamic forces behind capital structure variation such as the optimal capital structure behavior based on the trade-off, pecking order, market timing and firmly fixed effect models of capital structure. This study documents significant evidence in support of the trade-off theory with a high speed of adjustment (SOA) as well as for the time-invariant firm fixed effects across all Shariah compliance group.

Keywords: capital structure, market timing, trade-off theory, equity risk premium, Shariah-compliant firms

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Authors: Sahar Jami, Iman Valizadeh

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The purpose of the study: The aim of this study was to evaluate the influence of culture on the choice of capital structure management companies are listed in the Tehran Stock Exchange. Methods: This study was a cross-document using data after the event (Retrospective) in 1394 was performed. To select a sample of elimination sampling (screening) is used to determine the sample size was 123 companies. Results: The results showed that the variables of culture, return on equity, a significant positive impact on the capital structure (ROA, QTobins) and financial leverage and firm size variables and a significant negative impact on the capital structure (ROA, QTobins).

Keywords: culture management, capital structure, ROA, QTobins, variables of culture

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Authors: Amit Kumar, Davide Lionetti, Victor Day, James Blakemore

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Capture and activation of the water-soluble uranyl dication (UO22+) remains a challenging problem, as few rational approaches are available for modulating the reactivity of this species. Here, we report the divergent synthesis of heterobimetallic complexes in which UO22+ is held in close proximity to a range of redox-inactive metals by tailored macrocyclic ligands. Crystallographic and spectroscopic studies confirm assembly of homologous UVI(μ-OAr)2Mn+ cores with a range of mono-, di-, and trivalent Lewis acids (Mn+). X-ray diffraction (XRD) and cyclic voltammetry (CV) data suggest preferential binding of K+ in an 18-crown-6-like cavity and Na+ in a 15-crown-5-like cavity, both appended to Schiff-base type sites that selectively bind UO22+. CV data demonstrate that the UVI/UV reduction potential in these complexes shifts positive and the rate of electron transfer decreases with increasing Lewis acidity of the incorporated redox-inactive metals. Moreover, spectroelectrochemical studies confirm the formation of [UV] species in the case of monometallic UO22+ complex, consistent with results from prior studies. However, unique features were observed during spectroelectrochemical studies in the presence of the K+ ion, suggesting new insights into electronic structure may be accessible with the heterobimetallic complexes. Overall, these findings suggest that interactions with Lewis acids could be effectively leveraged for rational tuning of the electronic and thermochemical properties of the 5f elements, reminiscent of strategies more commonly employed with 3d transition metals.

Keywords: electrochemistry, Lewis acid, macrocycle, uranyl

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Authors: Malki Fatima Zahra Nadia, Kellal Chaimaa, Brahimi Houria

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The world has witnessed a great revolution in to field of technology and communication, especially after the opening of markets (globalization) . Which has led to a change from traditional marketing, which depends on direct selling and buying to electronic marketing, consequently different corporation have adopted this concept so as to gain time , efforts and money for the sake of the customer’s satisfaction. It is the main reason of the study, which is to know the impact of electronic marketing on the consumer’s satisfaction in the fields of communication through practical studies of Ooredoo customer’s where the descriptive analytical method has been used with statistics to analyze the results of the survey. It concluded that e-marketing effectively contributes to customer satisfaction.

Keywords: e-marketing, consumer, consumer behavior, satisfaction

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Authors: Sara El Mansouria Beghdadi

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Quantitative structure–activity relationship (QSAR) modelling is one of the main computer tools used in medicinal chemistry. Over the past two decades, the incidence of fungal infections has increased due to the development of resistance. In this study, the QSAR was performed on a series of esters of 2-carboxamido-3-(1H-imidazole-1-yl) propanoic acid derivatives. These compounds have showed moderate and very good antifungal activity. The multiple linear regression (MLR) was used to generate the linear 2d-QSAR models. The dataset consists of 115 compounds with their antifungal activity (log MIC) against «Candida albicans» (ATCC SC5314). Descriptors were calculated, and different models were generated using Chemoffice, Avogadro, GaussView software. The selected model was validated. The study suggests that the increase in lipophilicity and the reduction in the electronic character of the substituent in R1, as well as the reduction in the steric hindrance of the substituent in R2 and its aromatic character, supporting the potentiation of the antifungal effect. The results of QSAR could help scientists to propose new compounds with higher antifungal activities intended for immunocompromised patients susceptible to multi-resistant nosocomial infections.

Keywords: quantitative structure–activity relationship, imidazole, antifungal, candida albicans (ATCC SC5314)

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Authors: K. Power, M. White, B. Dunleavey, E. Comerford, C. Doherty, N. Delanty, R. Corbridge, M. Fitzsimons

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Introduction: Providing people with access to their own healthcare information and engaging them as co-authors of their health record can promote better transparency, trust, and inclusivity in the healthcare system. With the advent of electronic health records, there is a move towards involving patients as partners in their healthcare by providing them with access to their own health data via electronic patient portals (ePortal). For example, a recently developed ePortal to the Irish National Epilepsy Electronic Patient Record (EPR) provides access to summary medical records, tools for Patient Reported Outcomes (PROM), health goal-setting and preparation for clinical appointments. Aim: To determine what people with epilepsy (their families/carers) value about the Irish epilepsy ePortal. Methods: A socio-technical process was employed recruiting 30 families of people with epilepsy who also have an intellectual disability (ID). Family members who are a care partner of the person with epilepsy (PWE) were invited to co-design, develop and implement the ePortal. Family members engaged in usability and utility testing which involved a face to face meeting to learn about the ePortal, register for a user account and evaluate its structure and content. Family members were instructed to login to the portal on at least two separate occasions following the meeting and to complete a self-report evaluation tool during this time. The evaluation tool, based on a Usability Questionnaire (Lewis, 1993), consists of a short assessment of comfort using technology, instructions for using the ePortal and some tasks to complete. Tasks included validating summary record details, assessing ePortal ease of use, evaluation of information presented. Participants were asked for suggestions on how to improve the portal and make it more applicable to PWE who also have an ID. Results: Family members responded positively to the ePortal and valued the ability to share information between clinicians and care partners; use the ePortal as a passport between different healthcare settings (e.g., primary care to hospital). In the context of elderly parents of PWE, the ePortal is valued as a tool for supporting shared care between family members. Participants welcomed the facility to log lists of questions and goals to discuss with the clinician at the next clinical appointment as a means of improving quality of care. Participants also suggested further enhancements to the ePortal such as access to clinic letters which can provide an aide memoir in terms of the careplan agreed with the clinical team. For example, through the ePortal, people could see what investigations or therapies are scheduled. Conclusion: The Epilepsy Patient Portal is accessible via a range of devices such as smartphones and tablets. ePortals have the potential to help personalise care, improve patient involvement in clinical decision making, engage them as quality and safety partners, and help clinicians be more responsive to patient needs. Acknowledgement: The epilepsy ePortal project is part of PISCES, a Lighthouse Project funded by eHealth Ireland and HSE to help build an understanding of the benefits of eHealth technologies in the Irish Healthcare System.

Keywords: electronic patient portal, electronic patient record, epilepsy, intellectual disability, usability testing

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Authors: Kok Meng Ng, Sulung Veronica

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Electronic Dance Music (EDM), a musical event that so sought-after amongst the youth, is getting prevailed around the world. The emergence of this à la mode event has magnetized lots of attentions from the media as well as the public due to its high probabilities in creating social problems and menacing social harmony of one destination, for instance, two death cases occurred during the EDM events in Malaysia caused a feeling of consternation of the society. The arguments over the impacts of such events towards the society are endless. This paper focuses on the study of the impacts of EDM towards social harmony in Klang Valley area, Malaysia by scrutinizing the contradiction of statements from several experts and the local communities. This study sampled 15-20 people that represent different social background with face-to-face and online interview through snowball sampling method. This study helps to understand the social context as a whole based on the impacts of EDM events that take place in Malaysia. It also provides valuable information to EDMs’ organizer as well as local authorities for a proper event management to minimize EDM impacts towards society as part of the sustainable growth of the event industry.

Keywords: electronic dance music, social harmony, impacts, Klang Valley

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Authors: Buntheng Chhorn, WooYoung Jung

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Large-scale swing has been used in entertainment and performance, especially in circus, for a very long time. To increase the safety of this type of structure, a thorough analysis for displacement and bearing stress was performed for an extreme condition where a full cycle swing occurs. Different masses, ranging from 40 kg to 220 kg, and velocities were applied on the swing. Then, based on the solution of differential dynamics equation, swing velocity response to harmonic force was obtained. Moreover, the resistance capacity was estimated based on ACI steel structure design guide. Subsequently, numerical analysis was performed in ABAQUS to obtain the stress on each frame of the swing. Finally, the analysis shows that the expansion of swing structure frame section was required for mass bigger than 150kg.

Keywords: swing structure, displacement, bearing stress, dynamic loads response, finite element analysis

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Authors: Mahboobeh Mohadeszadeh, Behzad Padidaran Moghaddam

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In order to measuring dinuclear molybdenum complexes formation constant First,the reactants and the products were optimized separately and then, their frequencies were measured. In next level , with using Hartree-fock (HF) and density functional theory (DFT) methods ,Theoretical studies on the geometrical parameters, electronic properties and vibrational frequencies of dinuclear molybdenum complexes [C40H44Mo2N2O20] were investigated . These calculations were performed with the B3LYP, BPV86, B3PW91 and HF theoretical method using the LANL2DZ (for Mo’s) + 6-311G (for others) basis sets. To estimate the error rate between theoretical data and experimental data, RSquare , SError and RMS values that according with the theoretical and experimental parameters found out DFT methods has more integration with experimental data compare to HF methods. In addition, through electron specification of compounds, the percentage of atomic orbital’s attendance in making molecular orbital’s, atoms electrical charge, the sustainable energy resulting and also HOMO and LUMO orbital’s energy achieved.

Keywords: geometrical parameters, hydrogen bonding, electronic properties, vibrational frequencies

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Authors: Włodzimierz Lewandowski, Renata Świsłocka, Aleksandra Golonko, Grzegorz Świderski, Monika Kalinowska

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Caffeic acid (3,4-dihydroxycinnamic) is distributed in a free form or as ester conjugates in many fruits, vegetables and seasonings including plants used for medical purpose. Caffeic acid is present in propolis – a substance with exceptional healing properties used in natural medicine since ancient times. The antioxidant, antibacterial, antiinflammatory and anticarcinogenic properties of caffeic acid are widely described in the literature. The biological activity of chemical compounds can be modified by the synthesis of their derivatives or metal complexes. The structure of the compounds determines their biological properties. This work is a continuation of the broader topic concerning the investigation of the correlation between the electronic charge distribution and biological (anticancer and antioxidant) activity of the chosen phenolic acids and their metal complexes. In the framework of this study the synthesis of new metal complexes of sodium, magnesium, aluminium, iron (III) ruthenium (III) and osmium (III) with caffeic acid was performed. The spectroscopic properties of these compounds were studied by means of FT-IR, FT-Raman, UV-Vis, ¹H and ¹³C NMR. The quantum-chemical calculations (at B3LYP/LAN L2DZ level) of caffeic acid and selected complexes were done. Moreover the antioxidant properties of synthesized complexes were studied in relation to selected stable radicals (method of reduction of DPPH and method of reduction of ABTS). On the basis of the differences in the number, intensity and locations of the bands from the IR, Raman, UV/Vis and NMR spectra of caffeic acid and its metal complexes the effect of metal cations on the electronic system of ligand was discussed. The geometry, theoretical spectra and electronic charge distribution were calculated by the use of Gaussian 09 programme. The geometric aromaticity indices (Aj – normalized function of the variance in bond lengths; BAC - bond alternation coefficient; HOMA – harmonic oscillator model of aromaticity and I₆ – Bird’s index) were calculated and the changes in the aromaticity of caffeic acid and its complexes was discussed. This work was financially supported by National Science Centre, Poland, under the research project number 2014/13/B/NZ7/02-352.

Keywords: antioxidant properties, caffeic acid, metal complexes, spectroscopic methods

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Authors: Haya Y Alobaid

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The aim of this paper is to identify and discuss the obstacles to the ability of the accounting information systems of Kuwaiti companies to deal with electronic commerce, and then to propose appropriate solutions to overcome the barriers. The study revealed a remarkable decrease in external auditors who have professional certification. The results also showed an agreement regarding the accounting systems and the ability to deal with e-commerce, with a different degree of importance, despite the presence of obstacles to the ability of accounting systems in dealing with different companies.

Keywords: accounting information systems, obstacle and barriers, electronic commerce, Kuwait companies

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Authors: Gayathri Devi V, Aravamudan Kannan, Amit Sircar

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In the inner fuel cycle system of a nuclear fusion reactor, the Hydrogen Isotopes Removal System (HIRS) plays a pivoted role. It enables the effective extraction of the hydrogen isotopes from the breeder purge gas which helps to maintain the tritium breeding ratio and sustain the fusion reaction. One of the components of HIRS, Cryogenic Molecular Sieve Bed (CMSB) columns with zeolites adsorbents are considered for the physisorption of hydrogen isotopes at 1 bar and 77 K. Even though zeolites have good thermal stability and reduced activation properties making them ideal for use in nuclear reactor applications, their modest capacity for hydrogen isotopes adsorption is a cause of concern. In order to enhance the adsorbent capacity in an informed manner, it is helpful to understand the adsorption phenomena at the quantum electronic structure level. Physicochemical modifications of the adsorbent material enhances the adsorption capacity through the incorporation of active sites. This may be accomplished through the incorporation of suitable metal ions in the zeolite framework. In this work, molecular hydrogen isotopes adsorption on the active sites of functionalized zeolites are investigated in detail using Density Functional Theory (DFT) study. This involves the utilization of hybrid Generalized Gradient Approximation (GGA) with dispersion correction to account for the exchange and correlation functional of DFT. The electronic energies, adsorption enthalpy, adsorption free energy, Highest Occupied Molecular Orbital (HOMO), Lowest Unoccupied Molecular Orbital (LUMO) energies are computed on the stable 8T zeolite clusters as well as the periodic structure functionalized with different active sites. The characteristics of the dihydrogen bond with the active metal sites and the isotopic effects are also studied in detail. Validation studies with DFT will also be presented for adsorption of hydrogen on metal ion functionalized zeolites. The ab-inito screening analysis gave insights regarding the mechanism of hydrogen interaction with the zeolites under study and also the effect of the metal ion on adsorption. This detailed study provides guidelines for selection of the appropriate metal ions that may be incorporated in the zeolites framework for effective adsorption of hydrogen isotopes in the HIRS.

Keywords: adsorption enthalpy, functionalized zeolites, hydrogen isotopes, nuclear fusion, physisorption

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Authors: Moh’d A. AL-Shboul

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Recently, and due to Arab spring and terrorism around the globe, pushing and driving most governments potentially to harmonize their border measures particularly the regional and an international transit trade within and among Customs Unions. The main purpose of this study is to investigate and provide an insight for monitoring and controlling the trade supply chain within and among different countries by using technological advancement (i.e. an electronic tracking system, etc.); furthermore, facilitate the local and intra-regional trade among countries through reviewing the recent trends and practical implementation of an electronic transit traffic and cargo that related to customs measures by introducing and supporting some case studies of several international and landlocked transit trade countries. The research methodology employed in this study was described as qualitative by conducting few interviews with managers, transit truck drivers, and traders and reviewing the related literature to collect qualitative data from secondary sources such as statistical reports, previous studies, etc. The results in this study show that Jordan and other countries around the globe that used an electronic tracking system for monitoring transit trade has led to a significant reduction in cost, effort and time in physical movement of goods internally and crossing through other countries. Therefore, there is no need to escort transit trucks by customs staff; hence, the rate of escort transit trucks is reduced by more than ninety percent, except the bulky and high duty goods. Electronic transit traffic has been increased; the average transit time journey has been reduced by more than seventy percent and has led to decrease in rates of smuggling up to fifty percent. The researcher recommends considering Jordan as regional and international office for tracking electronically and monitoring the transit trade for many considerations.

Keywords: electronic tracking system, facilitation system, regional and international corridor, supply chain security, transit trade

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Authors: HoYoung Son, DongHoon Shin, WooYoung Jung

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This study presented the seismic fragility framework of concrete weir structure subjected to strong seismic ground motions and in particular, concrete aging condition of the weir structure was taken into account in this study. In order to understand the influence of concrete aging on the weir structure, by using probabilistic risk assessment, the analytical seismic fragility of the weir structure was derived for pre- and post-deterioration of concrete. The performance of concrete weir structure after five years was assumed for the concrete aging or deterioration, and according to after five years’ condition, the elastic modulus was simply reduced about one–tenth compared with initial condition of weir structures. A 2D nonlinear finite element analysis was performed considering the deterioration of concrete in weir structures using ABAQUS platform, a commercial structural analysis program. Simplified concrete degradation was resulted in the increase of almost 45% of the probability of failure at Limit State 3, in comparison to initial construction stage, by analyzing the seismic fragility.

Keywords: weir, FEM, concrete, fragility, aging

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Authors: Bing Lu, Shuang Li, Hongyuan Zhou

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The steel–concrete hybrid structure has been extensively employed in high–rise buildings and super high–rise buildings. The light gauge steel–concrete hybrid structure, including light gauge steel structure and concrete hybrid structure, is a new–type steel–concrete hybrid structure, which possesses some advantages of light gauge steel structure and concrete hybrid structure. The seismic behavior and loss assessment of three high–rise buildings with three different concrete hybrid structures were investigated through finite element software, respectively. The three concrete hybrid structures are reinforced concrete column–steel beam (RC‒S) hybrid structure, concrete–filled steel tube column–steel beam (CFST‒S) hybrid structure, and tubed concrete column–steel beam (TC‒S) hybrid structure. The nonlinear time-history analysis of three high–rise buildings under 80 earthquakes was carried out. After simulation, it indicated that the seismic performances of three high–rise buildings were superior. Under extremely rare earthquakes, the maximum inter–storey drifts of three high–rise buildings are significantly lower than 1/50. The inter–storey drift and floor acceleration of high–rise building with CFST‒S hybrid structure were bigger than those of high–rise buildings with RC‒S hybrid structure, and smaller than those of high–rise building with TC‒S hybrid structure. Then, based on the time–history analysis results, the post-earthquake repair cost ratio and repair time of three high–rise buildings were predicted through an economic performance analysis method proposed in FEMA‒P58 report. Under frequent earthquakes, basic earthquakes and rare earthquakes, the repair cost ratio and repair time of three high-rise buildings were less than 5% and 15 days, respectively. Under extremely rare earthquakes, the repair cost ratio and repair time of high-rise buildings with TC‒S hybrid structure were the most among three high rise buildings. Due to the advantages of CFST-S hybrid structure, it could be extensively employed in high-rise buildings subjected to earthquake excitations.

Keywords: seismic behavior, loss assessment, light gauge steel–concrete hybrid structure, high–rise building, time–history analysis

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Authors: Luthfi Assholam Solamat

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Nowadays many people do not know the soil failure pattern as an important part in planning the under structure caused by the loading occurs. This is because the soil is located under the foundation, so it cannot be seen directly. Based on this study, the idea occurs to do a study for testing the soil failure pattern, especially the type of sand soil under the foundation. The necessity of doing this to the design of building structures on the land which is the initial part of the foundation structure that met with waves/vibrations during an earthquake. If the underground structure is not strong it is feared the building thereon more vulnerable to the risk of building damage. This research focuses on the search of soil failure pattern, which the most applicable in the field with the loading periodic re-testing of a particular time with the help of the integrated video visual observations performed. The results could be useful for planning under the structure in an effort to try the upper structure is minimal risk of the earthquake.

Keywords: soil failure pattern, earthquake, under structure, sand soil testing method

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Authors: Suresh Narayana, Chaitanya Akkannavar

Abstract:

Assessment of behavior of reinforced concrete structures subjected to fire load, and its behavior for the multi-floor fire have been presented in this paper. This research is the part of the study to evaluate the performance of ten storied RC structure when it is subjected to fire loads at multiple floors and to evaluate the post-fire effects on structure such as deflection and stresses occurring due to combined effect of static and thermal loading. Thermal loading has been assigned to different floor levels to estimate the critical floors that initiate the collapse of the structure. The structure has been modeled and analyzed in Solid Works and commercially available Finite Element Software ABAQUS. Results are analyzed, and particular design solution has been suggested.

Keywords: collapse mechanism, fire analysis, RC structure, stress vs temperature

Procedia PDF Downloads 441

Authors: Jiwuer Jilili, Ulrich Eckern, Udo Schwingenschlogl

Abstract:

We present first principles results for the electronic, magnetic, and optical properties of the BiFeO3 /La2/3Sr1/3MnO3 heterostructure as obtained by spin polarized calculations using density functional theory. The electronic states of the heterostructure are compared to those of the bulk compounds. Structural relaxation turns out to have only a minor impact on the chemical bonding, even though the oxygen octahedra in La2/3Sr1/3MnO3 develop some distortions due to the interface strain. While a small charge transfer affects the heterointerfaces, our results demonstrate that the half-metallic character of La2/3Sr1/3MnO3 is fully maintained.

Keywords: BiFeO3, La2/3Sr1/3MnO3, superlattice, half-metallicity

Procedia PDF Downloads 251

Authors: Fateh Adhnouss, Husam El-Asfour, Kenneth McIsaac, AbdulMutalib Wahaishi, Idris El-Feghia

Abstract:

Conceptualization is an essential component of semantic ontology-based approaches. There have been several approaches that rely on extensional structure and extensional reduction structure in order to construct conceptualization. In this paper, several limitations are highlighted relating to their applicability to the construction of conceptualizations in dynamic and open environments. These limitations arise from a number of strong assumptions that do not apply to such environments. An intensional structure is strongly argued to be a natural and adequate modeling approach. This paper presents a conceptualization structure based on property relations and propositions theory (PRP) to the model ontology that is suitable for open environments. The model extends the First-Order Logic (FOL) notation and defines the formal representation that enables interoperability between software systems and supports semantic integration for software systems in open, dynamic environments.

Keywords: conceptualization, ontology, extensional structure, intensional structure

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Authors: Murat Parlak, Muhammed Çağlar Malyemez

Abstract:

In a harsh environment, it is crucialtoinvestigatethethermal problem systematically implement a reliableandeffectivecoolingtechniqueformilitaryequipment. In this study, an electronicaldevice has been designed to fit different boundary conditions. Manyfinalternatives can be possiblesolutionsforthethermal problem. Therefore, it is an important step to define an easyproduciblefindesignand a low power fan selection for the optimum unit-design satisfying IP68. The equipment is planned to serve at 71C environment conditions and it also can be screwedto a cold plate at +85C. In both conditions, it is intendedtousethesamechassiswithoutanymodifications. To optimize such a ruggeddevice, all CFD analysis has been done withAnsysFluent 2021®. Afterstudyingpinfins, it is seenthatthesurfacearea is not enough, hencethefin-type is changed to a straightrectangulartypewithforcedconvectioncooling. Finally, a verycompactproductthat can serve in a harsh environment is obtained.

Keywords: electronic cooling, harsh environment, forced convection, compact design

Procedia PDF Downloads 149

Authors: Pardeep Singh, Kamlesh Dutta

Abstract:

Many languages have fixed sentence structure and others are free word order. The accuracy of anaphora resolution of syntax based algorithm depends on structure of the sentence. So, it is important to analyze the structure of any language before implementing these algorithms. In this study, we analyzed the sentence structure exploiting the case marker in Hindi as well as some special tag for subject and object. We also investigated the word order for Hindi. Word order typology refers to the study of the order of the syntactic constituents of a language. We analyzed 165 news items of Ranchi Express from EMILEE corpus of plain text. It consisted of 1745 sentences. Eight file of dialogue based from the same corpus has been analyzed which will have 1521 sentences. The percentages of subject object verb structure (SOV) and object subject verb (OSV) are 66.90 and 33.10, respectively.

Keywords: anaphora resolution, free word order languages, SOV, OSV

Procedia PDF Downloads 442

Authors: Khaled Bahgat

Abstract:

In the present work, the characterization of 4-Amino-3-phenyl-1H-1,2,4-triazole-5(4H)-thione (APTT) molecule was carried out by quantum chemical method and vibrational spectral techniques. The FT-IR (4000–400 cm_1) and FT-Raman (4000–100 cm_1) spectra of APTT were recorded in solid phase. The UV–Vis absorption spectrum of the APTT was recorded in the range of 200–400 nm. The molecular geometry, harmonic vibrational frequencies and bonding features of APTT in the ground state have been calculated by HF and DFT methods using 6-311++G(d,p) basis set. The complete vibrational frequency assignments were made by normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMF). The molecular stability and bond strength were investigated by applying the natural bond orbital analysis (NBO) and natural localized molecular orbital (NLMO) analysis. The electronic properties, such as excitation energies, absorption wavelength, HOMO and LUMO energies were performed by time depended DFT (TD-DFT) approach. The 1H and 13C nuclear magnetic resonance chemical shift of the molecule were calculated using the gauge-including atomic orbital (GIAO) method and compared with experimental results. Finally, the calculation results were analyzed to simulate infrared, FT-Raman and UV spectra of the title compound which shows better agreement with observed spectra.

Keywords: 4-amino-3-phenyl-1H-1, 2, 4-triazole-5(4H)-thione, vibrational assignments, normal coordinate analysis, quantum mechanical calculations

Procedia PDF Downloads 442