Search results for: Grey's Theory

Authors: Rekab Djabri Hamza, Daoud Salah

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We report first-principles calculations of structural and magnetic properties of TmAs compound in zinc blende(B3) and CsCl(B2), structures employing the density functional theory (DFT) within the local density approximation (LDA). We use the full potential linear muffin-tin orbitals (FP-LMTO) as implemented in the LMTART-MINDLAB code (Calculation). Results are given for lattice parameters (a), bulk modulus (B), and its first derivatives(B’) in the different structures NaCl (B1) and CsCl (B2). The most important result in this work is the prediction of the possibility of transition; from cubic rocksalt (NaCl)→ CsCl (B2) (32.96GPa) for TmAs. These results use the LDA approximation.

Keywords: LDA, phase transition, properties, DFT

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Authors: Juliet F. Poujol, Jeff John Tanner, Christophe Fournier

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Employers desire a favorable brand as an employer. This research considers whether motivation theory is applied to identify universally desirable employer brand elements. Based on data from a website where employees give their opinion about their employer (N=200), this research examines what salespeople found positive and negative about their job. Results show that traditional motivators like opportunities of advancement, and 'hygiene' factors such as benefits and work conditions are a source of satisfaction for salespeople. We also found differences by sectors. Implications are related to sales force recruitment and management.

Keywords: employer brand, motivation, qualitative study, salespeople

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Authors: Despina Yiakoumi, Agathe Rouaix

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Laboratory experiments were run to investigate the impact of different design characteristics of the auctions, which have been implemented to procure capacity in the UK’s reformed electricity markets. The experiment studies competition among bidders in procurement multi-unit discrete descending clock auctions under different feedback policies and pricing rules. Theory indicates that feedback policy in combination with the two common pricing rules; last-accepted bid (LAB) and first-rejected bid (FRB), could affect significantly the auction outcome. Two information feedback policies regarding the bidding prices of the participants are considered; with feedback and without feedback. With feedback, after each round participants are informed of the number of items still in the auction and without feedback, after each round participants have no information about the aggregate supply. Under LAB, winning bidders receive the amount of the highest successful bid and under the FRB the winning bidders receive the lowest unsuccessful bid. Based on the theoretical predictions of the alternative auction designs, it was decided to run three treatments. First treatment considers LAB with feedback; second treatment studies LAB without feedback; third treatment investigates FRB without feedback. Theoretical predictions of the game showed that under FRB, the alternative feedback policies are indifferent to the auction outcome. Preliminary results indicate that LAB with feedback and FRB without feedback achieve on average higher clearing prices in comparison to the LAB treatment without feedback. However, the clearing prices under LAB with feedback and FRB without feedback are on average lower compared to the theoretical predictions. Although under LAB without feedback theory predicts the clearing price will drop to the competitive equilibrium, experimental results indicate that participants could still engage in cooperative behavior and drive up the price of the auction. It is showed, both theoretically and experimentally, that the pricing rules and the feedback policy, affect the bidding competitiveness of the auction by providing opportunities to participants to engage in cooperative behavior and exercise market power. LAB without feedback seems to be less vulnerable to market power opportunities compared to the alternative auction designs. This could be an argument for the use of LAB pricing rule in combination with limited feedback in the UK capacity market in an attempt to improve affordability for consumers.

Keywords: descending clock auctions, experiments, feedback policy, market design, multi-unit auctions, pricing rules, procurement auctions

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Authors: Sandeep Kaur Chouhan, Jatinderdeep Kaur, S. S. Bhatia

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The existence of sine and cosine series as a Fourier series, their L1-convergence seems to be one of the difficult question in theory of convergence of trigonometric series in L1-metric norm. In the literature so far available, various authors have studied the L1-convergence of cosine and sine trigonometric series with special coefficients. In this paper, we present a modified cosine and sine sums and criterion for L1-convergence of these modified sums is obtained. Also, a necessary and sufficient condition for the L1-convergence of the cosine and sine series is deduced as corollaries.

Keywords: conjugate Dirichlet kernel, Dirichlet kernel, L1-convergence, modified sums

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Authors: Shouta Sora, Shizuki Kuriu, Radhika Mishra, Ariunbuyan Sukhbaatar, Maya Sakamoto, Shiro Mori, Tetsuya Kodama

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Lymph node (LN) metastasis accounts for 20 - 30 % of all deaths in patients with head and neck cancer. Therefore, the control of metastatic lymph nodes (MLNs) is necessary to improve the life prognosis of patients with cancer. In a classical metastatic theory, tumor cells are thought to metastasize hematogenously through a bead-like network of lymph nodes. Recently, a lymph node-mediated hematogenous metastasis theory has been proposed, in which sentinel LNs are regarded as a source of distant metastasis. Therefore, the treatment of MLNs at the early stage is essential to prevent distant metastasis. Radiation therapy is one of the primary therapeutic modalities in cancer treatment. In addition, total body irradiation (TBI) has been reported to act as activation of natural killer cells and increase of infiltration of CD4+ T-cells to tumor tissues. However, the treatment effect of TBI for MLNs remains unclear. This study evaluated the possibilities of low-dose total body irradiation (L-TBI) and middle-dose total body irradiation (M-TBI) for the treatment of MLNs. Mouse breast cancer FM3A-Luc cells were injected into subiliac lymph node (SiLN) of MXH10/Mo/LPR mice to induce the metastasis to the proper axillary lymph node (PALN) and lung. Mice were irradiated for the whole body on 4 days after tumor injection. The L-TBI and M-TBI were defined as irradiations to the whole body at 0.2 Gy and 1.0 Gy, respectively. Tumor growth was evaluated by in vivo bioluminescence imaging system. In the non-irradiated group, tumor activities on SiLN and PALN significantly increased over time, and the metastasis to the lung from LNs was confirmed 28 days after tumor injection. The L-TBI led to a tumor growth delay in PALN but did not control tumor growth in SiLN and metastasis to the lung. In contrast, it was found that the M-TBI significantly delayed the tumor growth of both SiLN and PALN and controlled the distant metastasis to the lung compared with non-irradiated and L-TBI groups. These results suggest that the M-TBI is an effective treatment method for MLNs in the early stage and distant metastasis from lymph nodes via blood vessels connected with LNs.

Keywords: metastatic lymph node, lung metastasis, radiation therapy, total body irradiation, lymphatic system

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Authors: Jakob Krause

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Past Financial Crisis has shown that contemporary risk management models provide an unjustified sense of security and fail miserably in situations in which they are needed the most. In this paper, we start from the assumption that risk is a notion that changes over time and therefore past data points only have limited explanatory power for the current situation. Our objective is to derive the optimal amount of representative information by optimizing between the two adverse forces of estimator convergence, incentivizing us to use as much data as possible, and the aforementioned non-representativeness doing the opposite. In this endeavor, the cornerstone assumption of having access to identically distributed random variables is weakened and substituted by the assumption that the law of the data generating process changes over time. Hence, in this paper, we give a quantitative theory on how to perform statistical analysis in non-ergodic systems. As an application, we discuss the impact of a paragraph in the last iteration of proposals by the Basel Committee on Banking Regulation. We start from the premise that the severity of assumptions should correspond to the robustness of the system they describe. Hence, in the formal description of physical systems, the level of assumptions can be much higher. It follows that every concept that is carried over from the natural sciences to economics must be checked for its plausibility in the new surroundings. Most of the probability theory has been developed for the analysis of physical systems and is based on the independent and identically distributed (i.i.d.) assumption. In Economics both parts of the i.i.d. assumption are inappropriate. However, only dependence has, so far, been weakened to a sufficient degree. In this paper, an appropriate class of non-stationary processes is used, and their law is tied to a formal object measuring representativeness. Subsequently, that data set is identified that on average minimizes the estimation error stemming from both, insufficient and non-representative, data. Applications are far reaching in a variety of fields. In the paper itself, we apply the results in order to analyze a paragraph in the Basel 3 framework on banking regulation with severe implications on financial stability. Beyond the realm of finance, other potential applications include the reproducibility crisis in the social sciences (but not in the natural sciences) and modeling limited understanding and learning behavior in economics.

Keywords: banking regulation, non-ergodicity, risk management, semimartingale modeling

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Authors: Diego Liberati

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Standard molecular modeling is traditionally done through Schroedinger equations via the help of powerful tools helping to manage them atom by atom, often needing High Performance Computing. Here, a full portfolio of new tools, conjugating statistical inference in the so called eXplainable Artificial Intelligence framework (in the form of Machine Learning of understandable rules) to the more traditional modeling and simulation control theory of mixed dynamic logic hybrid processes, is offered as quite a general purpose even if making an example to a popular chemical physics set of problems.

Keywords: understandable rules ML, k-means, PCA, PieceWise Affine Auto Regression with eXogenous input

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Authors: Ruilin Zhu, Katarzyna Olcoń, Rose M. Pulliam, Dorie J. Gilbert

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Cultural humility is increasingly important in social work literature, given its emphasis on mitigating power imbalances in helping relationships, particularly across cultural differences. Consequently, there is a need to understand whether and how cultural humility can be taught in social work education. Relying on ethnographic observations and reflective journals from a cultural immersion program, this study identified the learning process required to develop cultural humility: confusion and discomfort, re-moulding, and humility in action.

Keywords: social work education, cultural humility, transformative learning theory, study abroad, ethnographic observations

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Authors: Rickard Grassman

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In this paper, Lacanian theory will be used to illustrate the way discourses interact with the material by way of reifying antagonisms to shape our sense of identities in and around organizations. The ability to ‘sustain the loss’ is, in this view, the common structure here discerned in the very texture of a discourse, which reifies ‘lack’ as an ontological condition into something contingently absent (loss) that the subject hopes to overcome (desire). These fundamental human tendencies of identification are illustrated in the paper by examples drawn from history, cinema, and literature. Turning to a select sample of empirical accounts from a management consultancy firm, it is argued that this ‘sustaining the loss’ operates in discourse to enact identification in an organizational context.

Keywords: Lacan, identification, discourse, desire, loss

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Authors: Marcel Hechler

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The purpose of this study is to understand the impact of entrepreneurs' receptiveness to opposing views on their entrepreneurial passion. Following a cross-cultural approach, we surveyed 1,228 entrepreneurs in seven developing and emerging countries. Besides a positive relationship between receptiveness to opposing views and harmonious passion for entrepreneurship, we found first evidence for a significant moderating effect of access to information reinforcing the positive main effect.

Keywords: harmonious passion, developing and emerging countries, self-determination theory, receptiveness to opposing views

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Authors: Cristina Galván-Fernández

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Students differentiate the different contexts of their lives as well as employment, hobbies or studies. In higher education is needed to transfer the experiential knowledge to theory and viceversa. However, is difficult to achieve than students use their personal experiences and social readings for get the learning evidences. In an experience with 178 education students from Chile and Spain we have used an e-portfolio system and a methodology for 4 years with the aims of help them to: 1) self-regulate their learning process and 2) use social networks and professional experiences for make the learning evidences. These two objectives have been controlled by interviews to the same students in different moments and two questionnaires. The results of this study show that students recognize the ownership of their learning and progress in planning and reflection of their own learning.

Keywords: competences, e-portfolio, higher education, self-regulation

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Authors: Sohaib Khaliq

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This paper pursues a systematic analysis of the broad range of theories and studies relevant to Islam and democracy, in general and as they have been developed from and applied to the Indonesian and Pakistani cases. The analysis finds that an Islamic society’s potential to assimilate democratic political institutions is contingent on either an unconstrained 'political participation' or its ability to 'reinterpret' religious text. Drawing on a comparison of Indonesia and Pakistan, the present study favors a route that passes through the religious gates of theoretical reinterpretation. In doing so, the study brings Muslim reformation theory into focus by clarifying the mechanism by which reformation takes place.

Keywords: Islam, democratization, political Islam, reformation

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Authors: Libing Zhu, Waichung Chen, Kwaicing Lo, Lei Li

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Background: Tian Jiu Therapy (a medicinal vesiculation therapy according to traditional Chinese medicine theory) in San Fu Days (the three hottest days in a year is calculated by the Chinese ancient calendar) is widely used by patients with chronic asthma in China although from modern medicine perspective there is insufficient evidence of its effectiveness and safety issues. We investigated the efficacy and safety of Tian Jiu Therapy compared with placebo in patients with chronic asthma. Methods: Patients with chronic asthma were randomly assigned to Tian Jiu treatment group (n=165), placebo control group (n=158). Registered Chinese Medicine practitioners, in Orthopedics-Traumatology, Acupuncture, and Tui-na Clinical Centre for Teaching and Research, School of Chinese Medicine, The University of Hong Kong, administered Tian Jiu Therapy and placebo treatment in 3 times over 2 months. Patients completed questionnaires and lung function test before treatment and after treatment, 3, 6, 9, and 11 months, respectively. The primary outcome was the no of asthma-related sub-healthy symptoms and the percentage of patients with twenty-three symptoms. Results: 451 patients were recruited totally, 111 patients refused or did not participate according the appointment time and 17 did not meet the inclusion criteria. Consequently, 323 of eligible patients were enrolled. There was nothing difference between Tian Jiu Therapy group and placebo control group at the end of all treatments neither primary nor secondary outcomes. While Tian Jiu Therapy as compared with placebo significantly reduced the percentage of participants who are susceptible waken up by asthma symptoms from 27% to 14% at 2nd follow-up (P < 0.05). Similarly, Tian Jiu Therapy significantly reduced the proportion of participants who had the symptom of running nose and sneezing before onset from 18% to 8% at 2nd follow-up (P < 0.05). Additionally, Tian Jiu Therapy significantly reduced the level of asthma, the proportion of participants who don’t need to processed during asthma attack increased from 6% to 15% at 1st follow-up and 0% to 7% at 3rd follow-up (P < 0.05). Improvements also occurred with Tian Jiu Therapy group, it reduced the proportion of participants who were spontaneously sweating at 3rd follow up and diarrhea after intake of oily food at 4th follow-up (P < 0.05). Conclusion: When added to a regimen of foundational therapy for chronic asthma participants, Tian Jiu Therapy further reduced the need for medications to control asthma, improved the quality of participants’ life, and significantly reduced the level of asthma. What is more, this benefit seems to have an accumulative effect over time was in accordance with the TCM theory of 'winter disease is being cured in summer'.

Keywords: asthma, Tian Jiu Therapy, San Fu Days, triaditional Chinese medicine, clinical trial

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Authors: N. Azadi-Tinat, H. Oraizi

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Design of compact UWB multilayered microstrip filter with E-shape resonator is presented, which provides wide stopband up to 20 GHz and arbitrary impedance matching. The design procedure is developed based on the method of least squares and theory of N-coupled transmission lines. The dimensions of designed filter are about 11 mm × 11 mm and the three E-shape resonators are placed among four dielectric layers. The average insertion loss in the passband is less than 1 dB and in the stopband is about 30 dB up to 20 GHz. Its group delay in the UWB region is about 0.5 ns. The performance of the optimized filter design perfectly agrees with the microwave simulation softwares.

Keywords: method of least square, multilayer microstrip filter, n-coupled transmission lines, ultra-wideband

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Authors: Tanvir A. Uddin, Blake Goud

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Emerging trends in FinTech-enabled alternative finance, which includes channels and instruments emerging outside the traditional financial system, heralds unprecedented opportunities to improve financial intermediation and increase access to finance. With widespread criticism of the mainstream Islamic banking and finance sector as either mimicking the conventional system, failing to achieve inclusive growth or both, industry stakeholders are turning to technology to show that finance can be done differently. This paper will outline the critical elements for successful deployment of technology to maximize benefit and minimize potential for harm from introduction of Islamic FinTech and propose recommendations for Islamic financial institutions, FinTech companies, regulators and other stakeholders who are integrating or who are considering introducing FinTech solutions. The paper will present an overview of literature, present relevant case studies and summarize the lessons from interviews conducted with Islamic FinTech founders from around the world. With growing central bank concerns about leveraged loans and ballooning private credit markets globally (estimated at $1.4 trillion), current and future Islamic FinTech operators are at risk of contributing to the problems they aim to solve by operating in a 'shadow banking' system. The paper will show that by systematising a robust theory of change linked to positive outcomes, utilising objective impact frameworks (e.g., the Impact Measurement Project) and instilling a risk management culture that is proactive about potential social harm (e.g., irresponsible lending), FinTech can enable the Islamic finance industry to support positive social impact and minimize harm in support of the maqasid. The adoption of FinTech within the Islamic finance context is still at a nascent stage and the recommendations we provide based on the limited experience to date will help address some of the major cross-cutting issues related to FinTech. Further research will be needed to elucidate in more detail issues relating to individual sectors and countries within the broader global Islamic finance industry.

Keywords: alternative finance, FinTech, Islamic finance, maqasid, theory of change

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Authors: Eunice Oluwakemi Chukwuma-Nwuba

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Nigeria is a developing country with an increasing rate of graduate unemployment. This has triggered successive government administrations to promote the variety of programmes to address the situation. However, none of these efforts yielded the desired outcome. Accordingly, in 2006 the government included entrepreneurship module in the curriculum of universities as a compulsory general programme for all undergraduate courses. This is in the hope that the programme will help to promote entrepreneurial mind-set and new venture creation among graduates and as a result reduce the rate of graduate unemployment. The study explores the effectiveness of entrepreneurship education in promoting entrepreneurship. This study is significant in view of the endemic graduate unemployment in Nigeria and the social consequences such as youth restiveness and militancy. It is guided by the theory of planned behaviour. It employed the two-stage structural equation modelling (AMOS) to model entrepreneurial intentions as a function of innovative teaching methods, traditional teaching methods and culture Personal attitude and subjective norm are proposed to mediate the relationships between the exogenous and the endogenous variables. The first stage was tested using multi-group confirmatory factor analysis (MGCFA) framework to confirm that the two groups assign the same meaning to the scale items and to obtain goodness-of-fit indices. The multi-group confirmatory factor analysis included the tests of configural, metric and scalar invariance. With the attainment of full configural invariance and partial metric and scalar invariance, the second stage – the structural model was applied hypothesising that, the entrepreneurial intentions of graduates (respondents who have participated in the compulsory entrepreneurship programme) will be higher than those of undergraduates (respondents who are yet to participate in the programme). The study uses the quasi-experimental design. The samples comprised 409 graduates (experimental group) and 402 undergraduates (control group) from six federal universities in Nigeria. Our findings suggest that personal attitude is positively related with entrepreneurial intentions, largely confirming prior literature. However, unlike previous studies, our results indicate that subjective norm has significant direct and indirect impact on entrepreneurial intentions indicating that reference people of the participants have important roles to play in their decision to be entrepreneurial. Furthermore, unlike the assertions in prior studies, the result suggests that traditional teaching methods have indirect effect on entrepreneurial intentions supporting that since personal characteristics can change in an educational situation, an education purposively directed at entrepreneurship might achieve similar results if not better. This study has implication for practice and theory. The research extends to the theoretical understanding of the formation of entrepreneurial intentions and explains the role of the reference others in relation to how graduates perceive entrepreneurship. Further, the study adds to the body of knowledge on entrepreneurship education in Nigeria universities and provides a developing country perspective. It proposes further research in the exploration of entrepreneurship education and entrepreneurial intentions of graduates from across the country’s universities as necessary and imperative.

Keywords: entrepreneurship education, entrepreneurial intention, structural equation modeling, theory of planned behaviour

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Authors: Deirdre Mc Grath, Joanne Reid

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Background: Ovarian cancer is the leading cause of mortality among gynaecologic cancers in developed countries and the seventh most common cancer worldwide, with nearly 240,000 women diagnosed each year. Although it is recognized engaging in exercise results in positive health care outcomes, women with ovarian cancer are reluctant to participate. No evidence currently exists focusing on how to successfully implement an exercise intervention program for patients with ovarian cancer, using a realist approach. There is a requirement for the implementation of exercise programmes within the oncology health care setting as engagement in such interventions has positive health care outcomes for women with ovarian cancer both during and following treatment. Aim: To co-design the implementation of an exercise intervention for women following treatment for ovarian cancer. Methods: This study is a realist evaluation using quantitative and qualitative methods of data collection and analysis. Realist evaluation is well-established within the health and social care setting and has, in relation to this study, enabled a flexible approach to investigate how to optimise implementation of an exercise intervention for this patient population. This single centre study incorporates three stages in order to identify the underlying contexts and mechanisms which lead to the successful implementation of an exercise intervention for women who have had treatment for ovarian cancer. Stage 1 - A realist literature review. Stage 2 -Co-design of the implementation of an exercise intervention with women following treatment for ovarian cancer, their carer’s, and health care professionals. Stage 3 –Implementation of an exercise intervention with women following treatment for ovarian cancer. Evaluation of the implementation of the intervention from the perspectives of the women who participated in the intervention, their informal carers, and health care professionals. The underlying programme theory initially conceptualised before and during the realist review was developed further during the co-design stage. The evolving programme theory in relation to how to successfully implement an exercise for these women is currently been refined and tested during the final stage of this realist evaluation which is the implementation and evaluation stage. Results: This realist evaluation highlights key issues in relation to the implementation of an exercise intervention within this patient population. The underlying contexts and mechanisms which influence recruitment, adherence, and retention rates of participants are identified. Conclusions: This study will inform future research on the implementation of exercise interventions for this patient population. It is anticipated that this intervention will be implemented into practice as part of standard care for this group of patients.

Keywords: exercise, ovarian cancer, co-design, implementation

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Authors: Sultan Samah A. Alenezi

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Many EFL teachers are eager to look into the best way to suit the needs of their students in EFL writing courses. Numerous studies suggest that online blogging may present a social interaction opportunity for EFL writing students. Additionally, it can foster peer collaboration and social support in the form of scaffolding, which, when viewed from the perspective of socio-cultural theory, can boost social support and foster the development of students' writing abilities. This idea is based on Vygotsky's theories, which emphasize how collaboration and social interaction facilitate effective learning. In Saudi Arabia, students are taught to write using conventional methods that are totally under the teacher's control. Without any peer contact or cooperation, students are spoon-fed in a passive environment. This study included the cognitive processes of the genre-process approach into the EFL writing classroom to facilitate the use of internet blogging in EFL writing education. Thirty second-year undergraduate students from the Department of Languages and Translation at a Saudi college participated in this study. This study employed an action research project that blended qualitative and quantitative methodologies to comprehend Saudi students' perceptions and experiences with internet blogging in an EFL process-genre writing classroom. It also looked at the advantages and challenges people faced when blogging. They included a poll, interviews, and blog postings made by students. The intervention's outcomes showed that merging genre-process procedures with blogging was a successful tactic, and the Saudi students' perceptions of this method of online blogging for EFL writing were quite positive. The socio-cultural theory constructs that Vygotsky advocates, such as scaffolding, collaboration, and social interaction, were also improved by blogging. These elements demonstrated the improvement in the students' written, reading, social, and collaborative thinking skills, as well as their positive attitudes toward English-language writing. But the students encountered a variety of problems that made blogging difficult for them. These problems ranged from technological ones, such sluggish internet connections, to learner inadequacies, like a lack of computer know-how and ineffective time management.

Keywords: blogging, process-gnere approach, saudi learenrs, writing quality

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Authors: Peter J. Robinson, W. J. Wouter Botzen

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Individuals often over-weight low probabilities and under-weight moderate to high probabilities, however very low probabilities are either significantly over-weighted or neglected. Little is known about factors affecting probability weighting in Prospect Theory related to emotions specific to risk (anticipatory and anticipated emotions), the threshold of concern, as well as personality traits like locus of control. This study provides these insights by examining factors that influence probability weighting in the context of flood insurance demand in an economic experiment. In particular, we focus on determinants of flood probability neglect to provide recommendations for improved risk management. In addition, results obtained using real incentives and no performance-based payments are compared in the experiment with high experimental outcomes. Based on data collected from 1’041 Dutch homeowners, we find that: flood probability neglect is related to anticipated regret, worry and the threshold of concern. Moreover, locus of control and regret affect probabilistic pessimism. Nevertheless, we do not observe strong evidence that incentives influence flood probability neglect nor probability weighting. The results show that low, moderate and high flood probabilities are under-weighted, which is related to framing in the flooding context and the degree of realism respondents attach to high probability property damages. We suggest several policies to overcome psychological factors related to under-weighting flood probabilities to improve flood preparations. These include policies that promote better risk communication to enhance insurance decisions for individuals with a high threshold of concern, and education and information provision to change the behaviour of internal locus of control types as well as people who see insurance as an investment. Multi-year flood insurance may also prevent short-sighted behaviour of people who have a tendency to regret paying for insurance. Moreover, bundling low-probability/high-impact risks with more immediate risks may achieve an overall covered risk which is less likely to be judged as falling below thresholds of concern. These measures could aid the development of a flood insurance market in the Netherlands for which we find to be demand.

Keywords: flood insurance demand, prospect theory, risk perceptions, risk preferences

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Authors: Pranav Gunhal., Krish Jhurani

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This study tackles the significant computational challenge of predicting excited state dynamics in organic photovoltaic (OPV) materials—a pivotal factor in the performance of solar energy solutions. Time-dependent density functional theory (TDDFT), though effective, is computationally prohibitive for larger and more complex molecules. As a solution, the research explores the application of transformer neural networks, a type of artificial intelligence (AI) model known for its superior performance in natural language processing, to predict excited state dynamics in OPV materials. The methodology involves a two-fold process. First, the transformer model is trained on an extensive dataset comprising over 10,000 TDDFT calculations of excited state dynamics from a diverse set of OPV materials. Each training example includes a molecular structure and the corresponding TDDFT-calculated excited state lifetimes and key electronic transitions. Second, the trained model is tested on a separate set of molecules, and its predictions are rigorously compared to independent TDDFT calculations. The results indicate a remarkable degree of predictive accuracy. Specifically, for a test set of 1,000 OPV materials, the transformer model predicted excited state lifetimes with a mean absolute error of 0.15 picoseconds, a negligible deviation from TDDFT-calculated values. The model also correctly identified key electronic transitions contributing to the excited state dynamics in 92% of the test cases, signifying a substantial concordance with the results obtained via conventional quantum chemistry calculations. The practical integration of the transformer model with existing quantum chemistry software was also realized, demonstrating its potential as a powerful tool in the arsenal of materials scientists and chemists. The implementation of this AI model is estimated to reduce the computational cost of predicting excited state dynamics by two orders of magnitude compared to conventional TDDFT calculations. The successful utilization of transformer neural networks to accurately predict excited state dynamics provides an efficient computational pathway for the accelerated discovery and design of new OPV materials, potentially catalyzing advancements in the realm of sustainable energy solutions.

Keywords: transformer neural networks, organic photovoltaic materials, excited state dynamics, time-dependent density functional theory, predictive modeling

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Authors: Lotanna Ezeonu, Jason P. Robbins, Ziyu Tang, Xiaofang Yang, Bruce E. Koel, Simon G. Podkolzin

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The interaction of organic molecules with metal surfaces is of interest in numerous technological applications, such as catalysis, bone replacement, and biosensors. Acetic acid is one of the main products of bio-oils produced from the pyrolysis of hemicellulosic feedstocks. However, their high oxygen content makes them unsuitable for use as fuels. Hydrodeoxygenation is a proven technique for catalytic deoxygenation of bio-oils. An understanding of the energetics and control of the bond-breaking sequences of biomass-derived oxygenates on metal surfaces will enable a guided optimization of existing catalysts and the development of more active/selective processes for biomass transformations to fuels. Such investigations have been carried out with the aid of ultrahigh vacuum and its concomitant techniques. The high catalytic activity of platinum in biomass-derived oxygenate transformations has sparked a lot of interest. We herein exploit infrared reflection absorption spectroscopy(IRAS), temperature-programmed desorption(TPD), and density functional theory(DFT) to study the adsorption and decomposition of acetic acid on a Pt(111) surface, which was then compared with Ni(111), a model non-noble metal. We found that acetic acid adsorbs molecularly on the Pt(111) surface, interacting through the lone pair of electrons of one oxygen atomat 90 K. At 140 K, the molecular form is still predominant, with some dissociative adsorption (in the form of acetate and hydrogen). Annealing to 193 K led to complete dehydrogenation of molecular acetic acid species leaving adsorbed acetate. At 440 K, decomposition of the acetate species occurs via decarbonylation and decarboxylation as evidenced by desorption peaks for H₂,CO, CO₂ and CHX fragments (x=1, 2) in theTPD.The assignments for the experimental IR peaks were made using visualization of the DFT-calculated vibrational modes. The results showed that acetate adsorbs in a bridged bidentate (μ²η²(O,O)) configuration. The coexistence of linear and bridge bonded CO was also predicted by the DFT results. Similar molecular acid adsorption energy was predicted in the case of Ni(111) whereas a significant difference was found for acetate adsorption.

Keywords: acetic acid, platinum, nickel, infared-absorption spectrocopy, temperature programmed desorption, density functional theory

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Authors: Serkan Caliskan

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The aim of this study is to understand the spin-resolved properties of ZnO armchair and zigzag nanoribbons. The spin polarization can be induced by either geometry of the nanoribbons or ferromagnetic electrodes. Hence, spin-dependent behavior is revealed in these nanostructures in the absence of external magnetic field. Both electronic structure and magnetic properties of the nanoribbons are analyzed, employing first-principles calculations through Density Functional Theory. The relevant properties using the spin-dependent band structure, conductance, transmission, density of states and magnetic moment are elucidated. These results can be utilized to describe the nanoscale structures and stimulate the experimental works.

Keywords: first principles, spin polarized transport, ZnO device, ZnO nanoribbons

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Authors: Meetty Tomy, Arxhana G Thosar

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This paper provides the implementation of optimal control for an armature-controlled DC motor. The selection of error weighted Matrix and control weighted matrix in order to implement optimal control theory for improving the dynamic behavior of DC motor is presented. The closed loop performance of Armature controlled DC motor with derived linear optimal controller is then evaluated for the transient operating condition (starting). The result obtained from MATLAB is compared with that of PID controller and simple closed loop response of the motor.

Keywords: optimal control, DC motor, performance index, MATLAB

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Authors: Natalia Carolina Encalada Castillo

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As part of an intended radical policy change compared to former administrations in Ecuador, the transformation of the institutionality of international cooperation during the period of President Rafael Correa was considered as a key element for the construction of the state of 'Good Living'. This intention led to several regulatory changes in the reception of cooperation for development, and even the departure of some foreign cooperation agencies. Moreover, Ecuador launched the initiative to become a donor of cooperation towards other developing countries through the ‘South-South Cooperation’ approach. All these changes were institutionalized through the Ecuadorian System of International Cooperation as a new framework to establish rules and policies that guarantee a sovereign management of foreign aid. Therefore, this research project has been guided by two questions: What were the factors that motivated the transformation of the institutionality of international cooperation in Ecuador from 2007 to 2017? and, what were the implications of this transformation in terms of the international role of the country? This paper seeks to answer these questions through Role Theory within a Constructivist meta-theoretical perspective, considering that in this case, changes at the institutional level in the field of cooperation, responded not only to material motivations but also to interests built on the basis of a specific state identity. The latter was only possible to affirm through specific roles such as ‘sovereign recipient of cooperation’ as well as ‘donor of international cooperation’. However, the performance of these roles was problematic as they were not easily accepted by the other actors in the international arena or in the domestic level. In terms of methodology, these dynamics are analyzed in a qualitative way mainly through interpretive analysis of the discourse of high-level decision-makers from Ecuador and other cooperation actors. Complementary to this, document-based research of relevant information as well as interviews have been conducted. Finally, it is concluded that even if material factors such as infrastructure needs, trade and investment interests, as well as reinforcement of state control and monitoring of cooperation flows, motivated the institutional transformation of international cooperation in Ecuador; the essential basis of these changes was the search for a new identity for the country to be projected in the international arena. This identity started to be built but continues to be unstable. Therefore, it is important to potentiate the achievements of the new international cooperation policies, and review their weaknesses, so that non-reimbursable cooperation funds received as well as ‘South-South cooperation’ actions, contribute effectively to national objectives.

Keywords: Ecuador, international cooperation, Role Theory, state identity

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Authors: Mitat Uysal, Aynur Uysal

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Artificial Intelligence (AI) is fundamentally driven by mathematics, with many of its core algorithms rooted in mathematical principles such as linear algebra, probability theory, calculus, and optimization techniques. This paper explores the deep connection between AI and mathematics, highlighting the role of mathematical concepts in key AI techniques like machine learning, neural networks, and optimization. To demonstrate this connection, a case study involving the implementation of a neural network using Python is presented. This practical example illustrates the essential role that mathematics plays in training a model and solving real-world problems.

Keywords: AI, mathematics, machine learning, optimization techniques, image processing

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Authors: Melina Kopke, Jelle Van Dijk

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Persons with cognitive disabilities, such as Autism Spectrum Disorder (ASD) are often dependent on some form of professional support. Recent transformations in Dutch healthcare have spurred institutions to apply new, empowering methods and tools to enable their clients to cope (more) independently in daily life. Assistive Technologies (ATs) seem promising as empowering tools. While ATs can, functionally speaking, help people to perform certain activities without human assistance, we hold that, from a design-theoretical perspective, such technologies often fail to empower in a deeper sense. Most technologies serve either to prescribe or to monitor users’ actions, which in some sense objectifies them, rather than strengthening their agency. This paper proposes that theories of embodied interaction could help formulating a design vision in which interactive assistive devices augment, rather than replace, human agency and thereby add to a persons’ empowerment in daily life settings. It aims to close the gap between empowerment theory and the opportunities provided by assistive technologies, by showing how embodiment and empowerment theory can be applied in practice in the design of new, interactive assistive devices. Taking a Research-through-Design approach, we conducted a case study of designing to support independently living people with ASD with structuring daily activities. In three iterations we interlaced design action, active involvement and prototype evaluations with future end-users and healthcare professionals, and theoretical reflection. Our co-design sessions revealed the issue of handling daily activities being multidimensional. Not having the ability to self-manage one’s daily life has immense consequences on one’s self-image, and also has major effects on the relationship with professional caregivers. Over the course of the project relevant theoretical principles of both embodiment and empowerment theory together with user-insights, informed our design decisions. This resulted in a system of wireless light units that users can program as a reminder for tasks, but also to record and reflect on their actions. The iterative process helped to gradually refine and reframe our growing understanding of what it concretely means for a technology to empower a person in daily life. Drawing on the case study insights we propose a set of concrete design principles that together form what we call the embodied empowerment design framework. The framework includes four main principles: Enabling ‘reflection-in-action’; making information ‘publicly available’ in order to enable co-reflection and social coupling; enabling the implementation of shared reflections into an ‘endurable-external feedback loop’ embedded in the persons familiar ’lifeworld’; and nudging situated actions with self-created action-affordances. In essence, the framework aims for the self-development of a suitable routine, or ‘situated practice’, by building on a growing shared insight of what works for the person. The framework, we propose, may serve as a starting point for AT designers to create truly empowering interactive products. In a set of follow-up projects involving the participation of persons with ASD, Intellectual Disabilities, Dementia and Acquired Brain Injury, the framework will be applied, evaluated and further refined.

Keywords: assistive technology, design, embodiment, empowerment

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Authors: Zahir Bakiri, Saci Nacefa

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In this paper a comparison in made between two models, with and without dispersion term, and focused on the characterization of the movement of the sludge blanket in the secondary sedimentation tank using the solid flux theory and the velocity settling. This allowed us develop a one-dimensional models, with and without dispersion based on a thorough experimental study carried out in situ and the application of online data which are the mass load flow, transfer concentration, and influent characteristic. On the other hand, in the proposed model, the new settling velocity law (double-exponential function) used is based on the Vesilind function.

Keywords: wastewater, activated sludge, sedimentation, settling velocity, settling models

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Authors: Sean Kinney

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In 1666, Newton created the Law of Universal Gravitation. And in 1915, Einstein improved it to incorporate factors such as time dilation and gravitational lensing. But currently, there is a problem with this “universal” law. The math doesn’t work outside the confines of our solar system. And something is missing; any evidence of what gravity actually is and how it manifest. This paper explores the notion that gravity must obey the law of conservation of energy as all other forces in this universe have been shown to do. Explaining exactly what gravity is and how it manifests itself. And looking at many different implications that would be created are explained. And finally, using the math of Dynamic Gravity to calculate Dark Energy and Dark Matter effects to explain all observations without the need of exotic measures.

Keywords: gravity, dynamic gravity, dark matter, dark energy

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Authors: Jiwuer Jilili, Ulrich Eckern, Udo Schwingenschlogl

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

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

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Authors: Debanjan Dey, Tamal Banerjee, Kaustubha Mohanty

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Global scalar properties are calculated based on higher occupied molecular orbital (HOMO) and lower unoccupied molecular orbital (LUMO) energy to study the interaction between ionic liquids with Bituminous and Anthracite coal using density function theory (DFT) method. B3LYP/6-31G* calculation predicts HOMO-LUMO energy gap, electronegativity, global hardness, global softness, chemical potential and global softness for individual compounds with their clusters. HOMO-LUMO interaction, electron delocalization, electron donating and accepting is the main source of attraction between individual compounds with their complexes. Cation used in this study: 1-butyl-1-methylpyrrolidinium [BMPYR], 1-methyl -3-propylimmidazolium [MPIM], Tributylmethylammonium [TMA] and Tributylmethylphosphonium [MTBP] with the combination of anion: bis(trifluromethylsulfonyl)imide [Tf2N], methyl carbonate [CH3CO3], dicyanamide [N(CN)2] and methylsulfate [MESO4]. Basically three-tier approach comprising HOMO/LUMO energy, Scalar quantity and infinite dilution activity coefficient (IDAC) by sigma profile generation with COSMO-RS (Conductor like screening model for real solvent) model was chosen for simultaneous interaction. [BMPYR]CH3CO3] (1-butyl-1-methylpyrrolidinium methyl carbonate) and [MPIM][CH3CO3] (1-methyl -3-propylimmidazolium methyl carbonate ) are the best effective ILs on the basis of HOMO-LUMO band gap for Anthracite and Bituminous coal respectively and the corresponding band gap is 0.10137 hartree for Anthracite coal and 0.12485 hartree for Bituminous coal. Further ionic liquids are screened quantitatively with all the scalar parameters and got the same result based on CH-π interaction which is found for HOMO-LUMO gap. To check our findings IDAC were predicted using quantum chemical based COSMO-RS methodology which gave the same trend as observed our scalar quantity calculation. Thereafter a qualitative measurement is doing by sigma profile analysis which gives complementary behavior between IL and coal that means highly miscible with each other.

Keywords: coal-ionic liquids cluster, COSMO-RS, DFT method, HOMO-LUMO interaction

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