Search results for: bond pricing

Authors: Anthony Chidi Ezika, Gbolahan Joseph Adekoya, Emmanuel Rotimi Sadiku, Yskandar Hamam, Suprakas Sinha Ray

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High-energy-density polymer/ceramic composites require a high breakdown strength and dielectric constant. Interface polarization and electric percolation are responsible for the high dielectric constant. In order to create composite dielectrics, high conductivity ceramic particles are combined with polymers to increase the dielectric constant. In this study, bonding and the non-uniform distribution of charges in the ceramic/ceramic interface zone are investigated using density functional theory (DFT) modeling. This non-uniform distribution of charges is intended to improve the ceramic/ceramic interface's dipole polarization (dielectric response). The interfacial chemical bond formation can also improve the structural stability of the hybrid filler and, consequently, of the composite films. To comprehend the electron-transfer process, the density of state and electron localization function of the PPy with hybrid fillers are also studied. The polymer nanocomposite is anticipated to provide a suitable dielectric response for energy storage applications.

Keywords: energy storage, V₂C/ ZnS hybrid, polypyrrole, MXene, nanocomposite, dielectric

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Authors: Udeh Nneka Evelyn

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The shortcoming of traditional costing system in terms of validity, accuracy, consistency, and Relevance increased the need for modern management accounting system. Activity –Based Costing (ABC) can be used as a modern tool for planning, Control and decision making for management. Past studies on ABC system have focused on manufacturing firms thereby making the studies on service firms scanty to some extent. This paper reviewed the application and relevance of activity-based costing technique in service oriented business organizations by employing a qualitative research method which relied heavily on literature review of past and current relevant articles focusing on ABC. Findings suggest that ABC is not only appropriate for use in a manufacturing environment; it is also most appropriate for service organizations such as financial institutions, the healthcare industry and government organization. In fact, some banking and financial institutions have been applying the concept for years under other names. One of them is unit costing, which is used to calculate the cost of banking services by determining the cost and consumption of each unit of output of functions required to deliver the service. ABC in very basic terms may provide very good payback for businesses. Some of the benefits that relate directly to the financial services industry are: identification the most profitable customers: more accurate product and service pricing: increase product profitability: Well organized process costs.

Keywords: business, costing, organizations, planning, techniques

Procedia PDF Downloads 241

Authors: Manel Boulakoud, Abdelkader Chouaih, Fodil Hamzaoui

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In the present work we are interested in the determination of the Molecular electrostatic potential (MEP) in Z-3N(2-Ethoxyphenyl), 2-N’(2-Ethoxyphenyl) imino thiazolidin-4-one molecule by ab initio and Density Functional Theory (DFT) in the ground state. The MEP is related to the electronic density and is a very useful descriptor in understanding sites for electrophilic attack and nucleophilic reactions as well as hydrogen bonding interactions. First, geometry optimization was carried out using Hartree–Fock (HF) and DFT methods with 6-311G(d,p) basis set. In order to get more information on the molecule, its stability has been analyzed by natural bond orbital (NBO) analysis. Mulliken population analyses have been calculated. Finally, the molecular electrostatic potential (MEP) and HOMO-LUMO energy levels have been performed. The calculated HOMO and LUMO energies show also the charge transfer within the molecule. The energy gap obtained is about 4 eV which explain the stability of the studied compound. The obtained molecular electrostatic potential from the two methods confirms the nature of the electron charge transfer at the molecular shell and locate the electropositive part and the electronegative part in molecular scale of the title compound.

Keywords: DFT, ab initio, HOMO-LUMO, organic compounds

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Authors: Reihaneh Mahdavishahri

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This paper provides a brief introduction to emotionally focused therapy (EFT) and its culturally sensitive and informed application when working with immigrant couples. EFT's grounding in humanistic psychology prioritizes a non-pathologizing and empathic understanding of individuals' experiences, creating a safe space for couples to explore and create new experiences without imposing judgment or prescribing the couple "the right way of interacting" with one another. EFT's emphasis on attachment, bonding, emotions, and corrective emotional experiences makes it a fitting approach to work with multicultural couples, allowing for the corrective emotional experience to be shaped and informed by the couples' unique cultural background. This paper highlights the challenges faced by immigrant couples and explores how immigration adds a complex layer to each partner’s sense of self, their attachment bond, and their sense of safety and security within their relationships. Navigating a new culture, creating a shared sense of purpose, and re-establishing emotional bonds can be daunting for immigrant couples, often leading to a deep sense of disconnection and vulnerability. Reestablishing and fostering secure attachment between the partners in the safety of the therapeutic space can be a protective factor for these couples.

Keywords: attachment, culturally informed care, emotionally focused therapy, immigration

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Authors: Charizza D. Montarin, Daryl Jae S. Sigue, Gilford Estores

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Philippines was moderately vulnerable to corrosion and to prevent this problem, surface coating should be applied. The main objective of this research was to develop and optimize a bio-based mixture of Pili Resin and Lime as Coating Materials. There are three (3) factors to be considered in choosing the best coating material such as chemical adhesion, friction, and the bearing/shear against the steel bar-concrete interface. Fortunately, both proportions of the Bio-based coating materials (50:50 and 65:35) do not have red rust formation complying with ASTM B117 but failed in terms of ASTM D 3359. Splitting failures of concrete were observed in the Unconfined Reinforced Concrete Samples. All of the steel bars (uncoated and coated) surpassed the Minimum Bond strength (NSCP 2015) about 203% to 285%. The experiments were about 1% to 3% of the results from the ANSYS Simulations with and without Salt Spray Test. Using the bio-based and epoxy coatings, normal splitting strengths were declined. However, there has no significant difference between the results. Thus, the bio-based coating materials can be used as an alternative for the epoxy coating materials and it was highly recommended for Low – Rise Building only.

Keywords: Canarium luzonicum, calcium oxide, corrosion, finite element simulations

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Authors: Camila Amin-Puello, Lina Vasco-Diaz, Juan Ramirez-Arias, Claudia Munoz, Carlos Gonzalez-Calderon

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Operational flexibility is a fundamental aspect in the field of airlines because although demand is constantly changing, it is the duty of companies to provide a service to users that satisfies their needs in an efficient manner without sacrificing factors such as comfort, safety and other perception variables. The objective of this research is to understand the factors that describe and explain operational flexibility by implementing advanced analytical methods such as exploratory factor analysis and structural equation modeling, examining multiple levels of operational flexibility and understanding how these variable influences users' decision-making when choosing an airline and in turn how it affects the airlines themselves. The use of a hybrid model and latent variables improves the efficiency and accuracy of airline performance prediction in the unpredictable Colombian market. This pioneering study delves into traveler motivations and their impact on domestic flight demand, offering valuable insights to optimize resources and improve the overall traveler experience. Applying the methods, it was identified that low-cost airlines are not useful for flexibility, while users, especially women, found airlines with greater flexibility in terms of ticket costs and flight schedules to be more useful. All of this allows airlines to anticipate and adapt to their customers' needs efficiently: to plan flight capacity appropriately, adjust pricing strategies and improve the overall passenger experience.

Keywords: hybrid choice model, airline, business travelers, domestic flights

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Authors: E. Osorio Schmied

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Architects commonly attempt a depiction of organic forms when their works are inspired by nature, regardless of the building site. Nevertheless it is also possible to try matching structures with natural scenery, by applying a phenomenological approach in terms of spatial operations, regarding perceptions from nature through architectural aspects such as protection, views, and orientation. This method acknowledges a relationship between place and space, where intentions towards tangible facts then become design statements. Although spaces resulting from such a process may present an effective response to the environment, they can also offer further outcomes beyond the realm of form. The hypothesis is that, in addition to recognising a bond between architecture and nature, it is also plausible to associate such perceptions with the inner ambient of buildings, by analysing features such as daylight. The case study of a single-family house in a rainforest near Valdivia, Chilean Patagonia is presented, with the intention of addressing the above notions through a discussion of the actual effects of inhabiting a place by way of a series of insights, including a revision of diagrams and photographs that assist in understanding the implications of this design practice. In addition, figures based on post-occupancy behaviour and daylighting performance relate both architectural and environmental issues to a decision-making process motivated by the observation of nature.

Keywords: architecture, design statements, nature, perception

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Authors: Haizhi Wu

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Sexualization brings together the interdependent experiences of prostitution and diaspora, establishing a masculine structure where a female’s body mediates the hegemony and sexuality of men from different races. Between eroticism and homesickness, writers of the Chinese diaspora develop sensual approaches to reflect on the diasporic experience and sexual frustration. Noticeably, Yu Dafu in Sinking and Yan Geling in The Lost Daughter of Happiness both take an interest in sexual encounters between an immature teen client and an erotically powerful prostitute in Japan or America, both countries considered colonizers in Chinese history. Both are utilizing the metaphor of body-space interplay to hint at the out-of-text transnational interactions, two writers, however, present distinct understandings of their bond with history and memory of the semi-colonial, semi-feudal China. Examining prostitutes’ bodies in multi-layer diasporic spaces, the central analysis of this essay works on the sexual, colonial, and historical representations of this bodily symbol and the prostitution’s engagement in negotiating with diaspora and “Chineseness”.

Keywords: Chineseness, diasporic spaces, prostitutes’ bodies, sexualization

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Authors: Amanda Noble

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The process of exiting/escaping situations of sex trafficking can be arduous and fraught with numerous barriers. In this paper the results of a national Canadian study on escaping situations of sex trafficking is discussed. Surveys and focus groups were conducted with 201 stakeholders in 8 cities, including 50 survivors of sex trafficking, service providers, health care providers and police. The results show that survivors are both vulnerable to being exploited and experience barriers to exiting as a result of structural factors such as colonialism, poverty, and discrimination based on race and gender. Survivors also face numerous barriers within various systems such as child welfare and the legal system. In addition, survivors contend with multiple psychological and psychosocial factors when exiting including the trauma bond, complex trauma and mental health concerns, substance use, isolation, and adjusting to ‘mainstream’ life. In light of these factors, the service needs of survivors escaping sex trafficking are discussed, and promising practices, such as trauma-informed practice and working from a stages of change model are outlined. This paper is useful for service providers that work with survivors, policy makers, or anyone who has ever wondered why survivors that are not being physically detained don’t ‘just leave’ or escape their exploitative situations.

Keywords: Barriers, Exiting, Promising Practices, Sex Trafficking

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Authors: Jamshid Hussain, Kuen Song Lin

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For prospective applications, chemists and materials scientists are particularly interested in creating 3D-micro/nanocomposite structures with shapes and unique characteristics. Ceria has recently been produced with a variety of morphologies, including one-dimensional structures (nanoparticles, nanorods, nanowires, and nanotubes). It is anticipated that this material can be used in different fields, such as catalysis, methanol decomposition, carbon monoxide oxidation, optical materials, and environmental protection. Distinct three-dimensional hydrated ceria-BTC (CeO₂-1,3,5-Benzenetricarboxylic-acid) microstructures were successfully synthesized via a hydrothermal route in an aqueous solution. FE-SEM and XRD patterns reveal that a ceria-BTC framework diameter and length are approximately 1.45–2.4 and 5.5–6.5 µm, respectively, at 130 oC and with pH 2 for 72 h. It was demonstrated that the reaction conditions affected the 3D ceria-BTC architecture. The hexagonal ceria-BTC microrod comprises organic linkers, which are transformed into hierarchical ceria microrod in the presences of air at 400 oC was confirmed by Fourier transform infrared spectroscopy. The Ce-O bonding of the hierarchical ceria microrod (HCMs) species has a bond distance and coordination number of 2.44 and 6.89, respectively, which attenuates the EXAFS spectra. Compared to the ceria powder, the HCMs produced more oxygen vacancies and Ce3+ as shown by the XPS and XANES/EXAFS analyses.

Keywords: hierarchical ceria microrod, three-dimensional ceria, methanol decomposition, reaction mechanism, XANES/EXAFS

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Authors: Abdul Majid, Alia Jabeen, Nimra Zulifqar

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The inorganic molecular crystal (IMCs) due to their unusual structure has grabbed a lot of attention due to anisotropy in crystal structure. The IMCs consist of the molecular structures joined together via weak forces. Therefore, a difference between the bonding between the inter-cage and intra-cage interactions exists. To look closely at the bonding and interactions, we investigated interactions between two cages of Sb2O3 structure. The interactions were characterized via Extended Transition State-Natural Orbital for Chemical Valence-method (ETS-NOCV), Natural Bond Orbitals (NBO) and Quantum Theory of Atoms in Molecules (QTAIM). The results revealed strong intra-cage covalent bonding while weak van der Waals (vdWs) interactions along inter-cages exits. This structure cannot be termed as layered material although they have anisotropy in bonding and presence of weak vdWs interactions but its bulk is termed as inorganic layered clusters. This is due to the fact that the free standing sheet/films with these materials are not possible. This type of structures may be the most feasible to be used for the system to deal with high pressures and stress bearing materials.

Keywords: inorganic molecular crystals, density functional theory, cages, interactions

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Authors: Abdul Rahmat

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Community-based education in the economic empowerment of the family is an attempt to accelerate human development index (HDI) Dumbo Kingdom District of Gorontalo economics (purchasing power) program developed in this activity is the manufacture of functional skills shredded fish, fish balls, fish nuggets, chips anchovies, and corn sticks fish. The target audience of this activity is fishing se mothers subdistrict Dumbo Kingdom include Talumolo Village, Village Botu, Kampung Bugis Village, Village North and Sub Leato South Leato that each village is represented by 20 participants so totaling 100 participants. Time activities beginning in October s/d November 2014 held once a week on every Saturday at 9.00 s/d 13:00/14:00. From the results of the learning process of testing the skills of functional skills of making shredded fish, fish balls, fish nuggets, chips anchovies, fish and corn sticks residents have additional knowledge and experience are: 1) Order the concept include: nutrient content, processing food with fish raw materials , variations in taste, packaging, pricing and marketing sales. 2) Products made: in accordance with the wishes of the residents learned that estimated Eligible selling, product packaging logo creation, preparation and realization of the establishment of Business Study Group (KBU) and pioneered the marketing network with restaurant, store / shop staple food vendors that are around CLC.

Keywords: community development, functional skills, gender, HDI

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Authors: Robin Molinier

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Industrial symbiosis (I.S) is the realization of Industrial Ecology (I.E) principles in production systems in function. I.S consists in the use of waste materials, fatal energy, recirculated utilities and infrastructure/service sharing as resources for production. Environmental benefits can be achieved from resource conservation but economic profitability is required by the participating actors. I.S indeed involves several actors with their own objectives and resources so that each one must be satisfied by ex-ante arrangements to commit toward I.S execution (investments and transactions). Following the Resource-Based View of transactions we build a modular framework to assess global I.S profitability and to specify each actor’s contributions to costs and benefits in line with their resource endowments and performance requirements formulations. I.S projects specificities implied by the need for customization (asset specificity, non-homogeneity) induce the use of long-term contracts for transactions following Transaction costs economics arguments. Thus we propose first a taxonomy of costs and value drivers for I.S and an assignment to each actor of I.S specific risks that we identified as load profiles mismatch, quality problems and value fluctuations. Then appropriate contractual guidelines (pricing, cost sharing and warranties) that support mutual profitability are derived from the detailed identification of contributions by the cost-benefits model. This analytical framework helps identifying what points to focus on when bargaining over contracting for transactions and investments. Our methodology is applied to I.S archetypes raised from a literature survey on eco-industrial parks initiatives and practitioners interviews.

Keywords: contracts, cost-benefit analysis, industrial symbiosis, risks

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Authors: Brian J. Graham, Ronald T. Raines

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The presence of a nearly vacant p orbital on boron endows boronic acids with unique abilities as a catalyst and ligand. An organocatalytic process has been developed for the conversion of biomass-derived sugars to 5-hydroxymethylfurfural, which is a platform chemical. Specifically, 2-carboxyphenylboronic acid (2-CPBA) has been shown to be an optimal catalyst for this process, promoting the desired transformation in the absence of metals. The attributes of 2-CPBA as a catalyst led to additional investigations of its structure and reactivity. 2-CPBA was found to exist as a cyclized benzoxaborolone adduct rather than a free carboxylic acid. This cyclization has profound consequences for the oxidative stability of the boronic acid. Stereoelectronic effects within the oxaborolone ring destabilize the oxidation transition state by reducing electron donation from the cyclic oxygen to the developing p orbital on boron. That leads to a 10,000-fold increase in oxidative stability while maintaining the normal reactivity of boronic acids toward diols (e.g., carbohydrates) and nucleophiles in proteins while also presenting numerous hydrogen-bond accepting and donating groups. Thus, benzoxaborolones are useful in catalysis, chemical biology, medicinal chemistry, and allied fields.

Keywords: bioisosteres, boronic acid, catalysis, oxidative stability, pharmacophore, stereoelectronic effects

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Authors: I. Miličević, M. Hadzima Nyarko, R. Bušić, J. Simonović Radosavljević, M. Prokopijević, K. Vojisavljević

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This paper investigates the effects of different treatment methods of rubber aggregates for self-compacting concrete (SCC) on compressive strength and modulus of elasticity. SCC mixtures with 10% replacement of fine aggregate with crumb rubber by total aggregate volume and with different aggregate treatment methods were investigated. The rubber aggregate was treated in three different methods: dry process, water-soaking, and NaOH treatment plus water soaking. Properties of SCC in a fresh and hardened state were tested and evaluated. Scanning electron microscope (SEM) analysis of three different SCC patches were made and discussed. It was observed that applying the proposed NaOH plus water soaking method resulted in the improvement of fresh and hardened concrete properties. It resulted in a more uniform distribution of rubber particles in the cement matrix, a better bond between rubber particles and the cement matrix, and higher compressive strength of SCC rubberized concrete.

Keywords: compressive strength, modulus of elasticity, NaOH treatment, rubber aggregate, self-compacting rubberized concrete, scanning electron microscope analysis

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Authors: Udeh Nneka Evelyn

Abstract:

The shortcomings of traditional costing system, in terms of validity, accuracy, consistency and relevance increased the need for modern management accounting system. ABC (Activity-Based Costing) can be used as a modern tool for planning, control and decision making for management. Past studies on activity-based costing (ABC) system have focused on manufacturing firms thereby making the studies on service firms scanty to some extent. This paper reviewed the application and relevance of activity-based costing techniques in service oriented business organisations by employing a qualitative research method which relied heavily on literature review of past and current relevant articles focusing on activity-based costing (ABC). Findings suggest that ABC is not only appropriate for use in a manufacturing environment; it is also most appropriate for service organizations such as financial institutions, the healthcare industry, and government organizations. In fact, some banking and financial institutions have been applying the concept for years under other names. One of them is unit costing, which is used to calculate the cost of banking services by determining the cost and consumption of each unit of output of functions required to deliver the service. ABC in very basic terms may provide very good payback for businesses. Some of the benefits that relate directly to the financial services industry are: Identification of the most profitable customers; more accurate product and service pricing; increase product profitability; well-organized process costs.

Keywords: profitability, activity-based costing (ABC), management accounting, manufacture

Procedia PDF Downloads 581

Authors: Mahfoud Djebbar

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Stock dilution is a financial phenomenon resulting from the issue of additional shares by a company, or when holders convert their convertibles into new shares (capital increase). This issue and/or conversion enlarge the company’s share base that will result in marginal dilution (loss) for existing shareholders, and a benefit to new ones. Dilution issues have already been addressed in mainstream finance, particularly as far as information disclosure is concerned. However, in Islamic finance, stock dilution problems have not been deeply studied and the subject has not received sufficient attention from shariah-compatible firms, investors, and scholars. In this regard, this paper emphasises the forms, the effects of capital dilution on current shareholders as well as the ways and techniques of compensating them. And since the research in this field, in its Islamic perspective, is still in its infancy, the paper tries to analyse the phenomenon theoretically in detail using numerical examples, and expose some case studies of Shariah-compliant issuers of convertible Sukuk and how they compensate their existing shareholders. Finally, this study shows that the Sukuk issuers compensate old shareholders using the right of shuf’ah as a well known and practiced pre-emptive right in Islamic transactions centuries ago, as well as the ways conventional bond issuers use.

Keywords: compensating shareholders, convertible Sukuk, Islamic financial innovation, Shuf’ah

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Authors: Pei Li, Chunyi Zhi

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Conversion-type lithium-ion batteries show great potential as high-energy-density, low-cost and sustainable alternatives to current transition-metal-based intercalation cells. Li-Cl₂/Li⁻I₂ conversion batteries, based on anionic redox reactions of Cl⁻/Cl⁰ or I⁻/I⁰, are highly attractive due to their superior voltage and capacity. However, a redox-active and reversible chlorine cathode has not been developed in organic electrolytes. And thermodynamic instability and shuttling issues of iodine cathodes have plagued the active iodine loading, capacity retention and cyclability. By reversible chemical bonds, we develop reversible chlorine redox reactions in organic electrolytes with interhalogen bonds between I and Cl for Li-I₂ batteries and develop a highly thermally stable I/I₃--bonded organic salts with iodine content up to 80% as cathode materials for the rechargeable Li-I₂ batteries. The demonstration of reversible chemical bonds enabled rechargeable Li-halogen batteries opens a new avenue to develop halogen compound cathodes.

Keywords: conversion-type, chlorine, halogen cathode, high energy density, iodine, interhalogen bond, lithium-ion batteries

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Authors: Olumayede Emmanuel Gbenga, Adeniyi Azeez Adebayo

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Carbonyls are the first-generation products from tropospheric degradation reactions of volatile organic compounds (VOCs). This computational study examined the mechanism of removal of carbonyls from the atmosphere via hydroxyl radical. The kinetics of the reactions were computed from the activation energy (using enthalpy (ΔH**) and Gibbs free energy (ΔG**). The minimum energy path (MEP) analysis reveals that in all the molecules, the products have more stable energy than the reactants, which implies that the forward reaction is more thermodynamically favorable. The hydrogen abstraction of the aromatic aldehyde, especially without methyl substituents, is more kinetically favorable compared with the other aldehydes in the order of aromatic (without methyl or meta methyl) > alkene (short chain) > diene > long-chain aldehydes. The activation energy is much lower for the forward reaction than the backward, indicating that the forward reactions are more kinetically stable than their backward reaction. In terms of thermodynamic stability, the aromatic compounds are found to be less favorable in comparison to the aliphatic. The study concludes that the chemistry of the carbonyl bond of the aldehyde changed significantly from the reactants to the products.

Keywords: atmospheric carbonyls, oxidation, mechanism, kinetic, thermodynamic

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Authors: M. Kamal Elbokl

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The beneficial effects of reinforcing the subgrade soil in pavement system with randomly distributed polypropylene fibers were investigated. For this issue, two types of soils and one type of fiber were selected. Proctor, CBR and unconfined compression tests were conducted on unreinforced samples as well as reinforced ones at different concentrations and aspect ratio of fibers. OMC, CBR and modulus of elasticity were investigated and thereby, the optimum value of aspect ratio and fiber content were determined. The static and repeated triaxial tests were also conducted to study the behaviour of fiber reinforced soils under both static and repeated loading. The results indicated that CBR values of reinforced sand and clay were 3.1 and 4.2 times of their unreinforced values respectively. The modulus of elasticity of fiber reinforced soils has increased by 100% for silty sandy soil and 60.20% for silty clay soil due to fiber reinforcement. The reinforced soils exhibited higher failure stresses in the static triaxial tests than the unreinforced ones due to the apparent bond developed between soil particle and the fiber. Fiber reinforcement of subgrade soils can play an important role in control the rut formation in the pavement system.

Keywords: polypropylene fibers, CBR, static triaxial, cyclic triaxial, resilient strain, permanent strain

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Authors: Sunil Kumar, Sandip Dhole, Deepak Salunke, Chung-ming Sun

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Heterocycles bearing nitrogen, oxygen, and selenium are present in innumerable biologically active compounds. For instance, coumarin containing dicoumarol acts as naturally occurring anticoagulant. 2-Acylamido selenazole works as Store-Operated Calcium (SOC) channel regulator. Therefore, due to biologically significance of selenazole and coumarin and our quest to develop efficient methodologies for the synthesis of complex heterocycles, the trisubstituted angular isocoumarinoselenazole synthesis was proposed and achieved by starting from nitrobenzoic acid derivative, available commercially. Synthetic procedure involves three steps: i) the construction of 2-aminobenzoselenazoles, ii) their regioselective N-alkylation at position-2 and iii) alkyne insertion via Ru catalyzed C-H activation. Transition metal free synthesis of benzoselenazoles was successfully brought about by the addition/elimination reaction via intramolecular C-Se bond formation. In the next step, N-alkylation of selenazole furnished two regioisomers. Both the isomers exhibited different reactivity towards [4+2] alkyne annulation reaction. The fusion of α-pyrone ring on the benzo[1,3-d]selenazole skeleton was achieved via Ru(II)-catalyzed C-H activation and alkyne insertion. As evident from mechanism, the selenazole 'N' plays an important role for the experiential selectivity.

Keywords: alkylation, alkyne insertion, coumarin, selenazole

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Authors: Nazar Hussain, Debaraj Mukherjee

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Carbohydrate-derived chiral intermediates which contain arrays of defined stereocenters have found enormous applications in organic synthesis due to their inherent functional group, stereochemical and structural diversities as well as their ready availability. Stereodiversity of these classes of molecules has motivated synthetic organic chemistry over the years. One major challenge is control of relative configuration during construction of acyclic fragments. Here, we show that The Diels Alder addition of arynes to appropriately substituted vinyl/aryl glycals followed by π-extension via pyran ring opening smoothly furnished meta-disubstituted fused aromatic cores containing a stereo-defined orthogonally protected chiral side chain. The method is broad in terms of aryl homologation affording benzene, naphthalene, and phenanthrene derivatives. Base-induced deprotonation followed by cleavage of the allylic C-O bond appears to be the crucial steps leading to the development of aromaticity, which is the driving force behind the annulative π-extension process. The present protocol can be used for the synthesis of meta-disubstituted naphthalene aldehydes and substrates for aldolases.

Keywords: vinyl/C-2 aryl glycal, arynes, cyclization, ring opening

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Authors: E. Esra Kasapbaşı, Büşra Yıldırım

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Weak oxidizing radicals, such as alkyl peroxyl derivatives, react with carotenoids through hydrogen atom transfer to form neutral carotenoid radicals. Using the DFT method, it has been observed that s-cis-β-carotene is more stable than all-transforms. In the context of this study, an attempt is made to explain the reaction mechanism of the isomers of β-carotene, which exhibits antioxidant properties, with n-pentyl peroxide, one of the alkyl peroxyl molecules, using the Density Functional Theory (DFT) method. The cis and transforms of β-carotene are used in the study to determine which form is more reactive. For this purpose, Natural Bond Orbital (NBO) charges of all optimized structures are calculated, and electron transfer is determined by examining electron transitions between Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO). Additionally, the radical character and reaction mechanism of β-carotene in a radical environment are attempted to be explained based on the calculations. The theoretical inclination of whether β-carotene in cis or transforms is more active in reaction is also discussed. All these calculations are performed in the gas phase using the Integral Equation Formalism Polarizable Continuum Model IEFPCM method with dichloromethane as the solvent.

Keywords: β-carotene, n-pentyl peroxyl radical, DFT, TD-DFT

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Authors: Md. Mahadi Hasan Sany, Mumenunnessa Keya, Sharun Khushbu, Sheikh Abujar

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Since the beginning of China's economic reform, trade between the U.S. and China has grown rapidly, and has increased since China's accession to the World Trade Organization in 2001. The US imports more than it exports from China, reducing the trade war between China and the U.S. for the 2019 trade deficit, but in 2020, the opposite happens. In international and U.S. trade, Washington launched a full-scale trade war against China in March 2016, which occurred a catastrophic epidemic. The main goal of our study is to measure and predict trade relations between China and the U.S., before and after the arrival of the COVID epidemic. The ML model uses different data as input but has no time dimension that is present in the time series models and is only able to predict the future from previously observed data. The LSTM (a well-known Recurrent Neural Network) model is applied as the best time series model for trading forecasting. We have been able to create a sustainable forecasting system in trade between China and the US by closely monitoring a dataset published by the State Website NZ Tatauranga Aotearoa from January 1, 2015, to April 30, 2021. Throughout the survey, we provided a 180-day forecast that outlined what would happen to trade between China and the US during COVID-19. In addition, we have illustrated that the LSTM model provides outstanding outcome in time series data analysis rather than RFR and SVR (e.g., both ML models). The study looks at how the current Covid outbreak affects China-US trade. As a comparative study, RMSE transmission rate is calculated for LSTM, RFR and SVR. From our time series analysis, it can be said that the LSTM model has given very favorable thoughts in terms of China-US trade on the future export situation.

Keywords: RFR, China-U.S. trade war, SVR, LSTM, deep learning, Covid-19, export value, forecasting, time series analysis

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Authors: Martin Alexander Eder, Sergei Semenov

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Many glass-epoxy composite structures, such as large utility wind turbine rotor blades (WTBs), comprise of adhesive joints with typically thick bond lines used to connect the different components during assembly. Performance optimization of rotor blades to increase power output by simultaneously maintaining high stiffness-to-low-mass ratios entails intricate geometries in conjunction with complex anisotropic material behavior. Consequently, adhesive joints in WTBs are subject to multiaxial stress states with significant stress gradients depending on the local joint geometry. Moreover, the dynamic aero-elastic interaction of the WTB with the airflow generates non-proportional, variable amplitude stress histories in the material. Empiricism shows that a prominent failure type in WTBs is high cycle fatigue failure of adhesive bond line interfaces, which in fact over time developed into a design driver as WTB sizes increase rapidly. Structural optimization employed at an early design stage, therefore, sets high demands on computationally efficient interface fatigue models capable of predicting the critical locations prone for interface failure. The numerical stress-based interface fatigue model presented in this work uses the Drucker-Prager criterion to compute three different damage indices corresponding to the two interface shear tractions and the outward normal traction. The two-parameter Drucker-Prager model was chosen because of its ability to consider shear strength enhancement under compression and shear strength reduction under tension. The governing interface damage index is taken as the maximum of the triple. The damage indices are computed through the well-known linear Palmgren-Miner rule after separate rain flow-counting of the equivalent shear stress history and the equivalent pure normal stress history. The equivalent stress signals are obtained by self-similar scaling of the Drucker-Prager surface whose shape is defined by the uniaxial tensile strength and the shear strength such that it intersects with the stress point at every time step. This approach implicitly assumes that the damage caused by the prevailing multiaxial stress state is the same as the damage caused by an amplified equivalent uniaxial stress state in the three interface directions. The model was implemented as Python plug-in for the commercially available finite element code Abaqus for its use with solid elements. The model was used to predict the interface damage of an adhesively bonded, tapered glass-epoxy composite cantilever I-beam tested by LM Wind Power under constant amplitude compression-compression tip load in the high cycle fatigue regime. Results show that the model was able to predict the location of debonding in the adhesive interface between the webfoot and the cap. Moreover, with a set of two different constant life diagrams namely in shear and tension, it was possible to predict both the fatigue lifetime and the failure mode of the sub-component with reasonable accuracy. It can be concluded that the fidelity, robustness and computational efficiency of the proposed model make it especially suitable for rapid fatigue damage screening of large 3D finite element models subject to complex dynamic load histories.

Keywords: adhesive, fatigue, interface, multiaxial stress

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Authors: Aditya Patil, Arun Patil, Vaishali Patil, Sudhir Chitnis, Anjum Patel

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Rapid growth has given e-commerce platforms a lot of client behavior and spending data. To maximize their strategy, businesses must understand how customers utilize online shopping platforms and what influences their purchases. Our research focuses on e-commerce user behavior and purchasing trends. This extensive study examines spending and user behavior. Regression and grouping disclose relevant data from the dataset. We can understand user spending trends via multilevel regression. We can analyze how pricing, user demographics, and product categories affect customer purchase decisions with this technique. Clustering groups consumers by spending. Important information was found. Purchase habits vary by user group. Our analysis illuminates the complex world of e-commerce consumer behavior and purchase trends. Understanding user behavior helps create effective e-commerce marketing strategies. This market can benefit from K-means clustering. This study focuses on tailoring strategies to user groups and improving product and price effectiveness. Customer buying behaviors across categories were shown via K-means clusters. Average spending is highest in Cluster 4 and lowest in Cluster 3. Clothing is less popular than gadgets and appliances around the holidays. Cluster spending distribution is examined using average variables. Our research enhances e-commerce analytics. Companies can improve customer service and decision-making with this data.

Keywords: e-commerce, regression, clustering, k-means

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Authors: Dina H. Gabr, Mona A. El Bannan

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With growing worldwide concern for global warming, green finance has become the fuel that pushes the world to act in combating and mitigating climate change. Coupled with adopting the Paris Agreement and the United Nations Sustainable Development Goals, Green finance became a vital tool in creating a pathway to sustainable development, as it connects the financial world with environmental and societal benefits. This paper provides a comprehensive review of the concepts and definitions of green finance and the importance of 'green' impact investments today. The core challenge in combating climate change is reducing and controlling Greenhouse gas emissions; therefore, this study explores the solutions green finance provides putting emphasis on the use of renewable energy, which is necessary for enhancing the transition to the green economy. With increasing attention to the concept of green finance, multiple forms of green investments and financial tools have come to fruition; the most prominent are green bonds. The rise of green bonds, a debt market to finance climate solutions, provide a promising mechanism for sustainable finance. Following the review, this paper compiles a comprehensive green bond dataset, presenting a statistical study of the evolution of the green bonds market from its first appearance in 2006 until 2021.

Keywords: climate change, GHG emissions, green bonds, green finance, sustainable finance

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Authors: Kishor K. Podh

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Agriculture in India treated as the backbone of its economy. It has been accommodated to more than 60 percent of its population as their economic base, directly or indirectly for their livelihood. Besides its significant role, the sharp declines in public investment and development in agriculture have witnessed. After independence Hirakud Command Area (HCA) popularly known as the Rice Bowl of State, due to its fabulous production and provides food to a larger part of the state. After the great green revolution and then liberalization agrarian families become overburden with the loan. They started working as wage laborer in other’s field and non-farm sectors to overcome from the uninvited indebtedness. Although production increases at present, still the youths of this area migrating outsides for job Tamil Nadu, Andhra Pradesh, Maharashtra, Gujarat, etc. Because agriculture no longer remains a profitable occupation; increasing input costs, the uncertainty of crops, improper pricing, poor marketing, etc. compels the youths to choose the alternative occupations. They work in industries (under contractors), construction workers and other menial jobs due to lack of skills and degrees. Kharmunda a village within HCA selected as per the convenience and 100 youth migrants were interviewed purposively selected who were present during data collection. The study analyses the types of migration; its similarity/differentiations, its determining factors, in tow geographical areas of Western Odisha, i.e., single crop and double crops in relation to agricultural situations.

Keywords: agrarian distress, double crops, Hirakud Command Area, indebtedness, out migration, Western Odisha

Procedia PDF Downloads 336

Authors: R. Pérez Castells, J. M. Carbajo

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Sepiolite is used as a processing aid in the manufacture of fibre cement from the start of the replacement of asbestos in the 80s. Sepiolite increases the inter-laminar bond between cement layers and improves homogeneity of the slurries. A new type of sepiolite processed product, Wollatrop TF/C, has been checked as a retention agent for fine particles in the production of fibre cement in a Hatschek machine. The effect of Wollatrop T/FC on filtering and fine particle losses was studied as well as the interaction with anionic polyacrylamide and microsilica. The design of the experiments were factorial and the VDT equipment used for measuring retention and drainage was modified Rapid Köethen laboratory sheet former. Wollatrop TF/C increased the fine particle retention improving the economy of the process and reducing the accumulation of solids in recycled process water. At the same time, drainage time increased sharply at high concentration, however drainage time can be improved by adjusting APAM concentration. Wollatrop TF/C and microsilica are having very small interactions among them. Microsilica does not control fine particle losses while Wollatrop TF/C does efficiently. Further research on APAM type (molecular weight and anionic character) is advisable to improve drainage.

Keywords: drainage, fibre-reinforced cement, fine particle losses, flocculation, microsilica, sepiolite

Procedia PDF Downloads 327

Authors: Ankur Chaudhuri, Sibani Sen Chakraborty

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In human, glutaminyl cyclase activity is highly abundant in neuronal and secretory tissues and is preferentially restricted to hypothalamus and pituitary. The N-terminal modification of β-amyloids (Aβs) peptides by the generation of a pyro-glutamyl (pGlu) modified Aβs (pE-Aβs) is an important process in the initiation of the formation of neurotoxic plaques in Alzheimer’s disease (AD). This process is catalyzed by glutaminyl cyclase (QC). The expression of QC is characteristically up-regulated in the early stage of AD, and the hallmark of the inhibition of QC is the prevention of the formation of pE-Aβs and plaques. A computer-aided drug design (CADD) process was employed to give an idea for the designing of potentially active compounds to understand the inhibitory potency against human glutaminyl cyclase (QC). This work elaborates the ligand-based and structure-based pharmacophore exploration of glutaminyl cyclase (QC) by using the known inhibitors. Three dimensional (3D) quantitative structure-activity relationship (QSAR) methods were applied to 154 compounds with known IC50 values. All the inhibitors were divided into two sets, training-set, and test-sets. Generally, training-set was used to build the quantitative pharmacophore model based on the principle of structural diversity, whereas the test-set was employed to evaluate the predictive ability of the pharmacophore hypotheses. A chemical feature-based pharmacophore model was generated from the known 92 training-set compounds by HypoGen module implemented in Discovery Studio 2017 R2 software package. The best hypothesis was selected (Hypo1) based upon the highest correlation coefficient (0.8906), lowest total cost (463.72), and the lowest root mean square deviation (2.24Å) values. The highest correlation coefficient value indicates greater predictive activity of the hypothesis, whereas the lower root mean square deviation signifies a small deviation of experimental activity from the predicted one. The best pharmacophore model (Hypo1) of the candidate inhibitors predicted comprised four features: two hydrogen bond acceptor, one hydrogen bond donor, and one hydrophobic feature. The Hypo1 was validated by several parameters such as test set activity prediction, cost analysis, Fischer's randomization test, leave-one-out method, and heat map of ligand profiler. The predicted features were then used for virtual screening of potential compounds from NCI, ASINEX, Maybridge and Chembridge databases. More than seven million compounds were used for this purpose. The hit compounds were filtered by drug-likeness and pharmacokinetics properties. The selective hits were docked to the high-resolution three-dimensional structure of the target protein glutaminyl cyclase (PDB ID: 2AFU/2AFW) to filter these hits further. To validate the molecular docking results, the most active compound from the dataset was selected as a reference molecule. From the density functional theory (DFT) study, ten molecules were selected based on their highest HOMO (highest occupied molecular orbitals) energy and the lowest bandgap values. Molecular dynamics simulations with explicit solvation systems of the final ten hit compounds revealed that a large number of non-covalent interactions were formed with the binding site of the human glutaminyl cyclase. It was suggested that the hit compounds reported in this study could help in future designing of potent inhibitors as leads against human glutaminyl cyclase.

Keywords: glutaminyl cyclase, hit lead, pharmacophore model, simulation

Procedia PDF Downloads 131