Search results for: molecular orbital theory

Authors: Oscar Corredor, Alexander Guzman, Adan Leon

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Density is a bulk physical property that indicates the quality of a petroleum fraction. It is also a useful property to estimate various physicochemical properties of fraction and petroleum fluids; however, the determination of density of extra heavy residual (EHR) fractions by standard methodologies, (ASTM D70) shows limitations for samples with higher densities than 1.0879 g/cm3. For this reason, a dilution methodology was developed in order to determinate density for those particular fractions, 87 (EHR) fractions were obtained as products of the fractionation of Colombian typical Vacuum Distillation Residual Fractions using molecular distillation (MD) and extraction with Solvent N-hexane in Supercritical Conditions (SFEF) pilot plants. The proposed methodology showed reliable results that can be demonstrated with the standard deviation of repeatability and reproducibility values of 0.0031 and 0.0061 g/ml respectively. In the same way, it was possible to determine densities in fractions EHR up to 1.1647g/cm3 and °API values obtained were ten times less than the water reference value.

Keywords: API, density, vacuum residual, molecular distillation, supercritical fluid extraction

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Authors: Abilio Pires Zacarias

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Analyzing company boards of directors is a relevant and timely topic. As the representative of shareholders, the board is the most senior management body of this type of company. Therefore, ascertaining the best kind of candidates to nominate, namely the most appropriate characteristics for leading the board to achieve better levels of performance, is certainly of great interest. The companies selected for this study were the 1,000 largest non-financial companies and the 100 largest financial companies in Portugal according to the Instituto Nacional de Estatística for 2010. The information stemmed from a questionnaire addressed to the person in charge of daily company management and then processed through STATA 17 with the multivariate analysis of variables - MANOVA. The study may correspondingly report that the vast majority of boards in the sample operate a dual leadership structure. By in terms of its prevalence, unitary leadership represents only a minority. Agency theory and stewardship theory postulate different characteristics for the ideal chairman but neither receive confirmation from our results. On the other hand, our findings do validate the behavioral theory of firms (BToF), concluding that experience is associated with organizational performance. This study is also relevant due to its analysis of companies not listed on the financial markets not only because of their weighting in the economy but also because they remain only very poorly studied in this field and thus also correspondingly contributing to deepening the literature.

Keywords: agency theory, behavioral theory of the firm, board of directors, corporate governance, stewardship theory

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Authors: Rasha Salameh

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In light of the tense relationship between Saudi Arabia and Iran, this research paper sheds some light on Al-Arabiya’s reporting of Coronavirus in the Gulf. Particularly because most of the cases, in the beginning, were coming from Iran, some programs of this Saudi channel embraced a conspiracy theory. Hate speech has been used in talking about the topic and discussing it. The results of these discussions will be detailed in this paper in percentages with regard to the research sample, which includes five programs on Al-Arabiya channel: ‘DNA’, ‘Marraya’ (Mirrors), ‘Panorama’, ‘Tafaolcom’ (Your Interaction) and the ‘Diplomatic Street’, in the period between January 19, that is, the date of the first case in Iran, and April 10, 2020. The research shows the use of a conspiracy theory in the programs, in addition to some professional violations. The surveyed sample also shows that the matter receded due to the Arab Gulf states' preoccupation with the successively increasing cases that have appeared there since the start of the pandemic. The results indicate that hate speech was present in the sample at a rate of 98.1% and that most of the programs that dealt with the Iranian issue under the Corona pandemic on Al Arabiya used the conspiracy theory at a rate of 75.5%.

Keywords: Al-Arabiya, Iran, Corona, hate speech, conspiracy theory, politicization of the pandemic

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Authors: Masoud Charkhabi

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We examine trade theory with this motivation. The full set of World Trade Organization data are organized into country-year pairs, each treated as a different entity. Topological Data Analysis reveals that among the 16 region and 240 region-year pairs there exists in fact a distinguishable group of region-period pairs. The generally accepted periods of shifts from dissimilar-dissimilar to similar-similar trade in goods among regions are examined from this new perspective. The period breaks are treated as cumulative and are flexible. This type of all-subsets analysis is motivated from computer science and is made possible with Lossy Compression and Graph Theory. The results question many patterns in similar-similar to dissimilar-dissimilar trade. They also show indications of economic shifts that only later become evident in other economic metrics.

Keywords: econometrics, globalization, network science, topological data, analysis, trade theory, visualization, world trade

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Authors: Shagufta Tabassum

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The study of dielectric properties in a binary mixture of liquids is very useful to understand the liquid structure, molecular interaction, dynamics, and kinematics of the mixture. Time-domain reflectometry (TDR) is a powerful tool for studying the cooperation and molecular dynamics of the H-bonded system. In this paper, we discuss the basic calibration and normalization procedure for time-domain reflectometry measurements. Our approach is to explain the different types of error occur during TDR measurements and how these errors can be eliminated or minimized.

Keywords: time domain reflectometry measurement techinque, cable and connector loss, oscilloscope loss, and normalization technique

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Authors: Sara Atibi, Azzeddine Atibi, Salim Ahmed, Khadija El Kababi

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The concept of chemical bonding is fundamental in chemistry education, ubiquitous in school curricula, and essential to numerous topics in the field. Mastery of this concept enables students to predict and explain the physical and chemical properties of substances. However, chemical bonding is often regarded as one of the most complex concepts for secondary and higher education students to comprehend, due to the underlying complex theory and the use of abstract models. Teachers also encounter significant challenges in conveying this concept effectively. This study aims to identify the difficulties and alternative conceptions faced by Moroccan secondary school students in learning about chemical bonding, as well as the pedagogical strategies employed by teachers to overcome these obstacles. A survey was conducted involving 150 Moroccan secondary school physical science teachers, using a structured questionnaire comprising closed, open-ended, and multiple-choice questions. The results reveal frequent student misconceptions, such as the octet rule, molecular geometry, and molecular polarity. Contributing factors to these misconceptions include the abstract nature of the concepts, the use of models, and teachers' difficulties in explaining certain aspects of chemical bonding. The study proposes improvements for teaching chemical bonding, such as integrating information and communication technologies (ICT), diversifying pedagogical tools, and considering students' pre-existing conceptions. These recommendations aim to assist teachers, curriculum developers, and textbook authors in making chemistry more accessible and in addressing students' misconceptions.

Keywords: chemical bonding, alternative conceptions, chemistry education, pedagogical strategies

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Authors: Jinming Ma, Tianbing Xia, Janusz Getta

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This paper presents the application of fuzzy set theory to implement of mobile advertisement anti-fraud systems. Mobile anti-fraud is a method aiming to identify mobile advertisement fraudsters. One of the main problems of mobile anti-fraud is the lack of evidence to prove a user to be a fraudster. In this paper, we implement an application by using fuzzy set theory to demonstrate how to detect cheaters. The advantage of our method is that the hardship in detecting fraudsters in small data samples has been avoided. We achieved this by giving each user a suspicious degree showing how likely the user is cheating and decide whether a group of users (like all users of a certain APP) together to be fraudsters according to the average suspicious degree. This makes the process more accurate as the data of a single user is too small to be predictable.

Keywords: mobile internet, advertisement, anti-fraud, fuzzy set theory

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Authors: Nisha Prakash, Kritika Anand, Arun Barvat, Prabir Pal, Sonachand Adhikari, Suraj P. Khanna

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Group-III nitride semiconductors (GaN, AlN, InN and their ternary and quaternary compounds) have attracted a great deal of attention for the development of high-performance Ultraviolet (UV) photodetectors. Any midgap defect states in the epitaxial grown film have a direct influence on the photodetectors responsivity. The proportion of the midgap defect states can be controlled by the growth parameters. To study this we have grown high quality epitaxial GaN films on MOCVD- grown GaN template using plasma-assisted molecular beam epitaxy (PAMBE) with different growth parameters. Optical and electrical properties of the films were characterized by room temperature photoluminescence and photoconductivity measurements, respectively. The observed persistent photoconductivity behaviour is proportional to the yellow luminescence (YL) and the absolute responsivity has been found to decrease with decreasing YL. The results will be discussed in more detail later.

Keywords: gallium nitride, plasma-assisted molecular beam epitaxy, photoluminescence, photoconductivity, persistent photoconductivity, yellow luminescence

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Authors: Lablali Mohammed, Mes-Adi Hassan, Mazroui M’Hammed

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To tackle the complexity of grasping atomic-scale structures and unraveling the factors affecting the development of thin films. In our work, we perform the deposition of Nb atoms on Cu substrates using the molecular dynamics simulation combined with the embedded atom method to describe the interaction between different atoms. We investigated the impact of varying deposition rates and thermal annealing processes on the microstructural, morphological, and mechanical characteristics of the deposited Nb film. Our findings reveal that Nb atom growth on the Cu substrate occurs in island mode, accompanied by the presence of nucleation phenomena during growth. On the other hand, mixing behavior was observed at the interface between the film and the substrate, where Nb penetration is initially limited to the first Cu layer, whereas Cu atoms diffuse until reaching the third layer in the Nb film. Furthermore, Nb exhibits a BCC structure, with a significant concentration observed at a rate of 5 atoms/ps, and annealing further amplifies these percentages. Deposition at different rates leads to distinct levels of compressive normal and biaxial stress.

Keywords: molecular dynamics, Nb thin film, structure and morphology, atomic penetration

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Authors: Betul Zehra Karagul

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A game consists of strategies that each actor has in his/her own choice strategies, and a game regulates the certain rules in the strategies that the actors choose, express how they evaluate their knowledge and the utility of output results. Game theory examines the human behaviors (preferences) of strategic situations in which each actor of a game regards the action that others will make in spite of his own moves. There is a balance between each player playing a game with the final number of players and the player with a certain probability of choosing the players, and this is called Nash equilibrium. The insurance is a two-person game where the insurer and insured are the actors. Both sides have the right to act in favor of utility functions. The insured has to pay a premium to buy the insurance cover. The insured will want to pay a low premium while the insurer is willing to get a high premium. In this study, the state of equilibrium for insurance pricing was examined in terms of the insurer and insured with game theory.

Keywords: game theory, insurance pricing, Nash equilibrium, utility function

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Authors: Sade Ogundipe

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The private healthcare sector in the United Kingdom has experienced unprecedented challenges during times of crisis, necessitating effective leadership adaptability. This qualitative study delves into the dynamic landscape of leadership within the sector, particularly during crises, employing the lenses of complexity theory and institutional theory to unravel the intricate mechanisms at play. Through in-depth interviews with 25 various levels of leaders in the UK private healthcare sector, this research explores how leaders in UK private healthcare organizations navigate complex and often chaotic environments, shedding light on their adaptive strategies and decision-making processes during crises. Complexity theory is used to analyze the complicated, volatile nature of healthcare crises, emphasizing the need for adaptive leadership in such contexts. Institutional theory, on the other hand, provides insights into how external and internal institutional pressures influence leadership behavior. Findings from this study highlight the multifaceted nature of leadership adaptability, emphasizing the significance of leaders' abilities to embrace uncertainty, engage in sensemaking, and leverage the institutional environment to enact meaningful changes. Furthermore, this research sheds light on the challenges and opportunities that leaders face when adapting to crises within the UK private healthcare sector. The study's insights contribute to the growing body of literature on leadership in healthcare, offering practical implications for leaders, policymakers, and stakeholders within the UK private healthcare sector. By employing the dual perspectives of complexity theory and institutional theory, this research provides a holistic understanding of leadership adaptability in the face of crises, offering valuable guidance for enhancing the resilience and effectiveness of healthcare leadership within this vital sector.

Keywords: leadership, adaptability, decision-making, complexity, complexity theory, institutional theory, organizational complexity, complex adaptive system (CAS), crises, healthcare

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Authors: Mina Darabi Amin

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In 1972, Hans Robert Jauss introduced the Reception Theory a version of Reader-response criticism, that suggests the literary critics to re-examine the relationship between the author, the work and the reader. The revealing of these relationships has shown that, besides the creation, the reception and the reading of the text have different levels which exempt it from a continuous reference to the meaning intended by the artist and could lead to multiplicity of possible interpretations according to the ‘Horizon of Expectations’. This theory could be associated with another intellectual process called ‘translation’, a process that is always confronted by different levels of readers in the target language and different levels of reception by these readers. By adopting the perspective of Reception theory in translation, we could ignore a particular kind of translation and consider the initiation to a literary text, its translation and its reception as a continuous process. Just like the creation of the text, the translation and its reception, are not made once and for all; they are confronted with different levels of reception and interpretation which are made and remade endlessly. After having known and crossing the first levels, the Horizons of Expectation could be extended and the reader could be initiated to the higher levels. On the other hand, we could say that the faithful and free translation are not opposed to each other, but depending on the type of reception by the readers and in a particular moment, the existence of both is necessary. In fact, it is the level of reception in readers and their Horizon of Expectations that determine the degree of fidelity and freedom of translation.

Keywords: reception theory, reading, literary translation, horizons of expectation, reader

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Authors: Shohnaza Uzokova Beknazarovna

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This research study provides a comprehensive exploration of the Theory of Media Activity and its relevance as a conceptual framework for journalism education. The author offers a thorough review of existing literature on media activity theory, emphasizing its potential to enhance the understanding of the evolving media landscape and its implications for journalism practice. Through a combination of theoretical analysis and practical examples, the paper elucidates the ways in which the Theory of Media Activity can inform and enrich journalism education, particularly in relation to the interactive and participatory nature of contemporary media. The author presents a compelling argument for the integration of media activity theory into journalism curricula, emphasizing its capacity to equip students with a nuanced understanding of the reciprocal relationship between media producers and consumers. Furthermore, the paper discusses the implications of technological advancements on media production and consumption, highlighting the need for journalism educators to prepare students to navigate and contribute to the future of journalism in a rapidly changing media environment. Overall, this research paper offers valuable insights into the potential benefits of embracing the Theory of Media Activity as a foundational framework for journalism education. Its thorough analysis and practical implications make it a valuable resource for educators, researchers, and practitioners seeking to enhance journalism pedagogy in response to the dynamic nature of contemporary media.

Keywords: theory of media activity, journalism education, media landscape, media production, media consumption, interactive media, participatory media, technological advancements, media producers, media consumers, journalism practice, contemporary media environment, journalism pedagogy, media theory, media studies

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Authors: Lele Zhang, Hui Leng Choo, Alexander Konyukhov, Shuguang Li

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Finite Element (FE) model of simplified e-bike structure was generated by main frame with two tiers, which consisted of pipe, mass, beam, and shell elements (pipe 289, beam188, shell 181, shell 281, combin14, link11, mass21). These elements would be introduced and demonstrated using mathematical formulas. Based on coupling theory, constrain equations was proposed. Exporting all the parameters obtained from theory part, the connection stiffness matrix of the whole e-bike structure between each of these elements was detected.

Keywords: coupling theory, stiffness matrix, e-bike, finite element model

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Authors: Mukta Avachat-Shirke

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The process of manifestation in art has been studied deeply by various Indian and Western philosophers through times. In the art of painting, ‘Practice’ is always considered as techniques or making and ‘Theory’ is related to intelligence or the ‘conceptual.' The question about the significance of ‘Practice’ in artistic research has been a topic of debate. The aim of this qualitative study is to find the relevance of practice and theory while creating artworks. This study analyzes the thoughts and philosophy of Abhinavgupta, Hegel, and Croce to find a new perspective for looking at practice and theory within artistic research. With the method of grounded theory, the study attempts to establish the importance of both in artistic research. It discusses the issues like stages of creating art, role of tacit knowledge and importance of the decision-making the ability of the artist. This comparative analysis of these three philosophers along with the present systems can be used as a point of reference for further developments in the pedagogy of art research and artists, to understand the psychology and to follow the process of creativity effectively.

Keywords: artistic research, Indian philosophy, practice, Western Philosophy

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Authors: Wenjin Zhu, Ian E. Jacobs, Henning Sirringhaus

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We have demonstrated a model system for the controlled incorporation of tie-chains into semicrystalline conjugated polymers using blends of different molecular weights that leads to a significant increase in electrical conductivity. Through careful assessment of the microstructural evolution upon tie chain incorporation we have demonstrated that no major changes in phase morphology or structural order in the crystalline domains occur and that the observed enhancement in electrical conductivity can only be explained consistently by tie chains facilitating the transport across grain boundaries between the crystalline domains. Here we studied the thermoelectric properties of aligned, ion exchange-doped ribbon phase PBTTT with blends of different molecular weight components. We demonstrate that in blended films higher electrical conductivities (up to 4810.1 S/cm), Seebeck coefficients and thermoelectric power factors of up to 172.6 μW m-1 K-2 can be achieved than in films with single component molecular weights. We investigate the underpinning thermoelectric transport physics, including structural and spectroscopic characterization, to better understand how controlled tie chain incorporation can be used to enhance the thermoelectric performance of aligned conjugated polymers.

Keywords: organic electronics, thermoelectrics, conjugated polymers, tie chain

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Authors: Zeev Wiesman, Paula Berman, Nitzan Meiri, Charles Linder

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Supramolecular chemistry refers to the domain of chemistry beyond that of molecules and focuses on the chemical systems made up of a discrete number of assembled molecular sub units or components. Biodiesel components self arrangements is closely related/affect their physical properties in combustion systems and emission. Due to technological difficulties, knowledge regarding the molecular packing of FAMEs (biodiesel) in the liquid phase is limited. Spectral tools such as X-ray and NMR are known to provide evidences related to molecular structure organization. Recently, it was reported by our research group that using 1H Time Domain NMR methodology based on relaxation time and self diffusion coefficients, FAMEs clusters with different motilities can be accurately studied in the liquid phase. Head to head dimarization with quasi-smectic clusters organization, based on molecular motion analysis, was clearly demonstrated. These findings about the assembly/packing of the FAME components are directly associated with fluidity/viscosity of the biodiesel. Furthermore, these findings may provide information of micro/nano-particles that are formed in the delivery and injection system of various combustion systems (affected by thermodynamic conditions). Various relevant parameters to combustion such as: distillation/Liquid Gas phase transition, cetane number/ignition delay, shoot, oxidation/NOX emission maybe predicted. These data may open the window for further optimization of FAME/diesel mixture in terms of combustion and emission.

Keywords: supermolecular chemistry, FAMEs, liquid phase, fluidity, LF-NMR

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Authors: Maryam Torabi, Habibi, Abdolahi, Mohammadi, Hassanzadeh, Darban Maghami, Baghi

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Sheeppox Virus (SPPV) and goatpox virus (GTPV) are considerable diseases of sheep, and goats, caused by viruses of the Capripoxvirus (CaPV) genus. They are responsible for economic losses. Animal mortality, morbidity, cost of vaccinations, and restrictions in animal products’ trade are the reasons of economic losses. Control and eradication of CaPV depend on early detection of outbreaks so that molecular detection and genetic analysis could be effective to this aim. This study was undertaken to molecularly characterize SPPV and GTPV strains that have been circulating in Iran. 120 skin papules and nodule biopsies were collected from different regions of Iran and were examined for SPPV, GTPV viruses using TaqMan Real -Time PCR. Some of these amplified genes were sequenced, and phylogenetic trees were constructed. Out of the 120 samples analysed, 98 were positive for CaPV by Real- Time PCR (81.6%), and most of them wereSPPV. then 10 positive samples were sequenced and characterized by amplifying the ORF 103CaPV gene. sequencing and phylogenetic analysis for these positive samples revealed a high percentage of identity with SPPV isolated from different countries in Middle East. In conclusions, molecular characterization revealed nearly complete identity with all recent SPPVs strains in local countries that requires further studies to monitor the virus evolution and transmission pathways to better understand the virus pathobiology that will help for SPPV control.

Keywords: molecular epidemiology, Real-Time PCR, phylogenetic analysis, capripoxviruses

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Authors: Paduri Veerabhadram, Antoinette Lombard

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In this paper a framework for hypothesizing about mobile learning to complement theories of formal and informal learning is presented. As such, activity theory will form the main theoretical lens through which the elements involved in formal and informal learning for mobile learning will be explored, specifically related to context-aware mobile learning application. The author believes that the complexity of the relationships involved can best be analysed using activity theory. Activity theory, as a social, cultural and activity theory can be used as a mobile learning framework in an academic environment, but to develop an optimal artifact, through investigation of inherent system's contradictions. As such, it serves as a powerful modelling tool to explore and understand the design of a mobile learning environment in the study’s environment. The Academic Tool Kit Framework (ATKF) as also employed for designing of a constructivism learning environment, effective in assisting universities to facilitate lecturers to effectively implement learning through utilizing mobile devices. Results indicate a positive perspective of students in the use of mobile devices for formal and informal learning, based on the context-aware learning environment developed through the use of activity theory and ATKF.

Keywords: collaborative learning, cooperative learning, context-aware learning environment, mobile learning, pedagogy

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Authors: S. Ghalem, M. Mesmoudi, I. Daoudand, H. Allali

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The nitrogen-containing bisphosphonates (N-BPs) are well established as the treatments of choice for disorders of excessive bone resorption, myeloma and bone metastases, and osteoporosis. They inhibit farnesyl pyrophosphate synthase (FFPS), a key enzyme in the mevalonate pathway, resulting in inhibition of the prenylation of small GTP-binding proteins in osteoclasts and disruption of their cytoskeleton, adhesion/spreading, and invasion of cancer cells. A very few examples for synthesis of α-amino bisphosphonates based on several amino acids are known from the literature. In the present work, esters of aminoacid react with ketophsophonate (or their analog acid or acyl) to afford the desired products, α-iminophosphonates. The reaction of imine with dimethyl phosphate in the presence of catalytic amount of I2 give ester of α-aminobisphosphonate as sole product in good yield. Finally, we used computational docking methods to predict how several α-aminobisphosphonates bind to FPPS and how R and X influence. Pamidronate, β-aminobisphosphonate already marketed, was used as reference. These results are of interest since they represent a new and simple way to sythesize α-aminobisphosphonates with a free COOH group increased by R2 functionalisable and opening up the possibility of using the molecular docking to facilitate the design of other, novel FFPS inhibitors.

Keywords: drug research, cancer, α-amino bisphosphonates, molecular docking

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Authors: Mohammad Reza Ghaani, Niall English

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Hydrogen is looked upon as the next-generation clean-energy carrier; the search for an efficient material and method for storing hydrogen has been, and is, pursued relentlessly. Clathrate hydrates are inclusion compounds wherein guest gas molecules like hydrogen are trapped in a host water-lattice framework. These types of materials can be categorised as potentially attractive hosting environments for physical hydrogen storage (i.e., no chemical reaction upon storage). Non-equilibrium molecular dynamics (NEMD) simulations have been performed to investigate thermal-driven break-up of propane-hydrate interfaces with liquid water at 270-300 K, with the propane hydrate containing either one or no hydrogen molecule in each of its small cavities. In addition, two types of hydrate-surface water-lattice molecular termination were adopted, at the hydrate edge with water: a 001-direct surface cleavage and one with completed cages. The geometric hydrate-ice-liquid distinction criteria of Báez and Clancy were employed to distinguish between the hydrate, ice lattices, and liquid-phase. Consequently, the melting temperatures of interface were estimated, and dissociation rates were observed to be strongly dependent on temperature, with higher dissociation rates at larger over-temperatures vis-à-vis melting. The different hydrate-edge terminations for the hydrate-water interface led to statistically-significant differences in the observed melting point and dissociation profile: it was found that the clathrate with the planar interface melts at around 280 K, whilst the melting temperature of the cage-completed interface was determined to be circa 270 K.

Keywords: hydrogen storage, clathrate hydrate, molecular dynamics, thermal dissociation

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Authors: Jiyeon Kim

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This conceptual paper examines the psychological drivers of green consumerism and sustainable consumption by integrating the Value-Belief-Norm (VBN) Theory and the Theory of Reasoned Action (TRA). With growing environmental concerns, green consumerism promotes eco-friendly choices such as purchasing sustainable products and supporting environmentally responsible companies. However, there remains a need for research that effectively guides strategies to encourage sustainable behaviors. This paper evaluates VBN Theory’s role in driving pro-environmental behaviors. By incorporating TRA, the paper proposes an enhanced model that improves understanding of the factors driving sustained pro-environmental actions. Focusing on values, beliefs, and norms, this integrated model provides a deeper understanding of the cognitive and motivational factors that influence sustainable consumption. The findings offer valuable theoretical and practical insights for developing strategies to support long-term responsible consumer behavior.

Keywords: green consumerism, sustainable behavior, TRA, VBN

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Authors: Amin Behradfar

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‎Tourism has a direct impact on the national revenue for all touristic countries. It creates work opportunities‎, ‎industries‎, ‎and several investments to serve and raise nations performance and cultures. ‎This paper is devoted to analyze dynamical behaviour of a four-dimensional non-linear tourism-based social-ecological system by using the codimension two bifurcation theory‎. ‎In fact we investigate the cusp bifurcation of that‎. ‎Implications of our mathematical results to the tourism‎ ‎industry are discussed‎. Moreover, profitability‎, ‎compatibility and sustainability of the tourism system are shown by the aid of cusp bifurcation and numerical techniques‎.

Keywords: tourism-based social-ecological dynamical systems, cusp bifurcation, center manifold theory, profitability, ‎compatibility, sustainability

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Authors: Sabrina Boutaleb, Fouad Bourad, Kouider Halim Benrahou, Abdelouahed Tounsi

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In the present work, the dynamic analysis of the functionally graded rectangular nanoplates is studied. The theory of nonlocal elasticity based on the quasi 3D high shear deformation theory (quasi 3D HSDT) has been employed to determine the natural frequencies of the nanosized FG plate. In HSDT, a cubic function is employed in terms of thickness coordinates to introduce the influence of transverse shear deformation and stretching thickness. The theory of nonlocal elasticity is utilized to examine the impact of the small scale on the natural frequency of the FG rectangular nanoplate. The equations of motion are deduced by implementing Hamilton’s principle. To demonstrate the accuracy of the proposed method, the calculated results in specific cases are compared and examined with available results in the literature, and a good agreement is observed. Finally, the influence of the various parameters, such as the nonlocal coefficient, the material indexes, the aspect ratio, and the thickness-to-length ratio, on the dynamic properties of the FG nanoplates is illustrated and discussed in detail.

Keywords: nonlocal elasticity theory, FG nanoplate, free vibration, refined theory, elastic foundation

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Authors: Paul Awolade, Parvesh Singh

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The global threat of pathogenic resistance to available therapeutic agents has become a menace to clinical practice, public health and man’s existence inconsequential. This has therefore led to an exigency in the development of new molecular scaffolds with profound activity profiles. In this vein, a versatile synthetic tool for accessing new molecules by incorporating two or more pharmacophores into a single entity with the unique ability to be recognized by multiple receptors hence leading to an improved bioactivity, known as molecular hybridization, has been explored with tremendous success. Accordingly, aware of the similarity in pharmacological activity spectrum of quinoline and 1,2,3-triazole pharmacophores such as; anti-Alzheimer, anticancer, anti-HIV, antimalarial and antimicrobial to mention but a few, the present study sets out to synthesize hybrids of quinoline and 1,2,3-triazole. The hybrids were accessed via click chemistry using copper catalysed azide-alkyne 1,3-dipolar cycloaddition reaction. All synthesized compounds were evaluated for their pharmaco-potential in an antimicrobial assay out of which the 3-OH derivative emerged as the most active with MIC value of 4 μg/mL against Cryptococcus neoformans; a value superior to standard Fluconazole and comparable to Amphotericin B. Structures of synthesized hybrids were elucidated using appropriate spectroscopic techniques (1H, 13C and 2D NMR, FT-IR and HRMS).

Keywords: bioisostere, click chemistry, molecular hybridization, quinoline, 1, 2, 3-triazole

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Authors: A. L. Balieiro, D. S. Silveira, R. A. Santos, L. S. Freitas, O. L. S. De Alsina, A. S. Lima, C. M. F. Soares

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The state of Sergipe has been emerging in milk production, mainly in the dairy basin located in the northeast of the state of the Brazil. However, this area concentrates the production of dairy, developing diverse products with higher aggregated value and scent and regional flavours. With this goal the present wok allows the development of dairy drinks with reduced lactose index, using kefir grains flavored with mangaba pulp. Initially, the removal of milk lactose was evaluated in adsorption columns completed with silica particles obtained by molecular impression technique, using sol ? gel method with the presence and absence of lactose biomolecule, molecular imprinted polymer (PIM) or pure matrix (MP), respectively. Then kefir grains were used for the development of dairy drinks flavored with regional fruits (mangaba). The products were analyzed sensorially, evaluated the probiotic potential and the removal of the lactose. Among the products obtained, the one that present best result in the sensorially was to the drink with removal PIM flavored of mangaba, for which around 60% of the testers indicated that would buy the new product.

Keywords: molecular imprinted polymer, milk, lactose, kefir

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Authors: Rashida Rahmat Zohra, Afsheen Aman, Shah Ali Ul Qader

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Commercially important biopolymer, dextran, is enzymatically degraded into lower molecular weight fractions of vast industrial potential. Various organisms are associated with dextranase production, among which fungal, yeast and bacterial origins are used for commercial production. Dextranases are used to remove contaminating dextran in sugar processing industry and also used in oral care products for efficient removal of dental plaque. Among the hydrolytic products of dextran, isomaltooligosaccharides have prebiotic effect in humans and reduces the cariogenic effect of sucrose in oral cavity. Dextran derivatives produced by hydrolysis of high molecular polymer are also conjugated with other chemical and metallic compounds for usage in pharmaceutical, fine chemical industry, cosmetics, and food industry. Owing to the vast application of dextran and dextranases, current study focused on purification and analysis of kinetic parameters of dextranase from a newly isolated strain of Bacillus licheniformis KIBGE-IB25. Dextranase was purified up to 35.75 folds with specific activity of 1405 U/mg and molecular weight of 158 kDa. Analysis of kinetic parameters revealed that dextranase performs optimum cleavage of low molecular weight dextran (5000 Da, 0.5%) at 35ºC in 15 min at pH 4.5 with a Km and Vmax of 0.3738 mg/ml and 182.0 µmol/min, respectively. Thermal stability profiling of dextranase showed that it retained 80% activity up to 6 hours at 30-35ºC and remains 90% active at pH 4.5. In short, the dextranase reported here performs rapid cleavage of substrate at mild operational conditions which makes it an ideal candidate for dextran removal in sugar processing industry and for commercial production of low molecular weight oligosaccharides.

Keywords: Bacillus licheniformis, dextranase, gel permeation chromatograpy, enzyme purification, enzyme kinetics

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Authors: Vladimir A. Basiuk, Laura J. Flores-Sanchez, Victor Meza-Laguna, Jose O. Flores-Flores, Lauro Bucio-Galindo, Elena V. Basiuk

Abstract:

Noncovalent nanohybrid materials combining carbon nanotubes (CNTs) with phthalocyanines (Pcs) is a subject of increasing research effort, with a particular emphasis on the design of new heterogeneous catalysts, efficient organic photovoltaic cells, lithium batteries, gas sensors, field effect transistors, among other possible applications. The possibility of using unsubstituted Pcs for CNT functionalization is very attractive due to their very moderate cost and easy commercial availability. However, unfortunately, the deposition of unsubstituted Pcs onto nanotube sidewalls through the traditional liquid-phase protocols turns to be very problematic due to extremely poor solubility of Pcs. On the other hand, unsubstituted free-base H₂Pc phthalocyanine ligand, as well as many of its transition metal complexes, exhibit very high thermal stability and considerable volatility under reduced pressure, which opens the possibility for their physical vapor deposition onto solid surfaces, including nanotube sidewalls. In the present work, we show the possibility of simple, fast and efficient noncovalent functionalization of single-walled carbon nanotubes (SWNTs) with a series of 3d metal(II) phthalocyanines Me(II)Pc, where Me= Co, Ni, Cu, and Zn. The functionalization can be performed in a temperature range of 400-500 °C under moderate vacuum and requires about 2-3 h only. The functionalized materials obtained were characterized by means of Fourier-transform infrared (FTIR), Raman, UV-visible and energy-dispersive X-ray spectroscopy (EDS), scanning and transmission electron microscopy (SEM and TEM, respectively) and thermogravimetric analysis (TGA). TGA suggested that Me(II)Pc weight content is 30%, 17% and 35% for NiPc, CuPc, and ZnPc, respectively (CoPc exhibited anomalous thermal decomposition behavior). The above values are consistent with those estimated from EDS spectra, namely, of 24-39%, 27-36% and 27-44% for CoPc, CuPc, and ZnPc, respectively. A strong increase in intensity of D band in the Raman spectra of SWNT‒Me(II)Pc hybrids, as compared to that of pristine nanotubes, implies very strong interactions between Pc molecules and SWNT sidewalls. Very high absolute values of binding energies of 32.46-37.12 kcal/mol and the highest occupied and lowest unoccupied molecular orbital (HOMO and LUMO, respectively) distribution patterns, calculated with density functional theory by using Perdew-Burke-Ernzerhof general gradient approximation correlation functional in combination with the Grimme’s empirical dispersion correction (PBE-D) and the double numerical basis set (DNP), also suggested that the interactions between Me(II) phthalocyanines and nanotube sidewalls are very strong. The authors thank the National Autonomous University of Mexico (grant DGAPA-IN200516) and the National Council of Science and Technology of Mexico (CONACYT, grant 250655) for financial support. The authors are also grateful to Dr. Natalia Alzate-Carvajal (CCADET of UNAM), Eréndira Martínez (IF of UNAM) and Iván Puente-Lee (Faculty of Chemistry of UNAM) for technical assistance with FTIR, TGA measurements, and TEM imaging, respectively.

Keywords: carbon nanotubes, functionalization, gas-phase, metal(II) phthalocyanines

Procedia PDF Downloads 130

Authors: Jing-Gang Xie

Abstract:

The research, in this case, considers the integration of the Quantum Field Theory and the General Relativity Theory. As two successful models in explaining behaviors of particles, they are incompatible since they work at different masses and scales of energy, with the evidence that regards the description of black holes and universe formation. It is so considering previous efforts in merging the two theories, including the likes of the String Theory, Quantum Gravity models, and others. In a bid to prove an actionable experiment, the paper’s approach starts with the derivations of the existing theories at present. It goes on to test the derivations by applying the same initial assumptions, coupled with several deviations. The resulting equations get similar results to those of classical Newton model, quantum mechanics, and general relativity as long as conditions are normal. However, outcomes are different when conditions are extreme, specifically with no breakdowns even for less than Schwarzschild radius, or at Planck length cases. Even so, it proves the possibilities of integrating the two theories.

Keywords: general relativity theory, particles, photons, Quantum Gravity Model, gravitational frequency shift

Procedia PDF Downloads 359

Authors: Nagarjuna Remalli, Robert Brandt

Abstract:

Down-sizing of combustion engines in automobiles are prevailed owing to required increase in efficiency. This leads to a stress increment on valve springs, which affects their intended function due to an increase in relaxation. High strength martensitic steels are used for valve spring applications. Recent investigations unveiled that low temperature creep (LTC) in martensitic steels obey a logarithmic creep law. The exhaustion theory links the logarithmic creep behavior to an activation energy which is characteristic for any given time during creep. This activation energy increases with creep strain due to barriers of low activation energies exhausted during creep. The assumption of the exhaustion theory is that the material is inhomogeneous in microscopic scale. According to these assumptions it is anticipated that small obstacles (e. g. ε–carbides) having a wide range of size distribution are non-uniformly distributed in the materials. X-ray diffraction studies revealed the presence of ε–carbides in high strength martensitic steels. In this study, high strength martensitic steels that are crept in the temperature range of 75 – 150 °C were investigated with the aid of a transmission electron microscope for the evidence of an inhomogeneous distribution of obstacles having different size to examine the validation of exhaustion theory.

Keywords: creep mechanisms, exhaustion theory, low temperature creep, martensitic steels

Procedia PDF Downloads 263