Search results for: non-trophic interactions

Authors: Ketaki D. Belsare, Nicholas F. Polizzi, Lior Shtayer, William F. DeGrado

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Nature utilizes metalloproteins to perform chemical transformations with activities and selectivities that have long been the inspiration for design principles in synthetic and biological systems. The chemical reactivities of metalloproteins are directly linked to local environment effects produced by the protein matrix around the metal cofactor. A complete understanding of how the protein matrix provides these interactions would allow for the design of functional metalloproteins. The de novo computational design of proteins have been successfully used in design of active sites that bind metals like di-iron, zinc, copper containing cofactors; however, precisely designing active sites that can bind small molecule ligands (e.g., substrates) along with metal cofactors is still a challenge in the field. The de novo computational design of a functional metalloprotein that contains a purposefully designed substrate binding site would allow for precise control of chemical function and reactivity. Our research strategy seeks to elucidate the design features necessary to bind the cofactor protoporphyrin IX (hemin) in close proximity to a substrate binding pocket in a four helix bundle. First- and second-shell interactions are computationally designed to control orientation, electronic structure, and reaction pathway of the cofactor and substrate. The design began with a parameterized helical backbone that positioned a single histidine residue (as an axial ligand) to receive a second-shell H-bond from a Threonine on the neighboring helix. The metallo-cofactor, hemin was then manually placed in the binding site. A structural feature, pi-bulge was introduced to give substrate access to the protoporphyrin IX. These de novo metalloproteins are currently being tested for their activity towards hydroxylation and epoxidation. The de novo designed protein shows hydroxylation of aniline to 4-aminophenol. This study will help provide structural information of utmost importance in understanding de novo computational design variables impacting the functional activities of a protein.

Keywords: metalloproteins, protein design, de novo protein, biocatalysis

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Authors: Faezeh Eslamian, Zhiming Qi, Michael J. Tate

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Phosphorus losses from agricultural fields through leaching is one of the main contributors to eutrophication of lakes in Quebec as well as North America. The main objective of this study is to evaluate the application of high calcium hydrated lime as a soil amendment in reducing the subsurface transport of phosphorus to water bodies by studying the interactions between phosphorus leaching and lime application in three common agricultural soil textures (sandy loam, loam and clay loam) in Quebec. For this purpose, 6 intact soil columns of 10 cm diameter and 20 cm deep were taken from each of the three different soil textured agricultural fields. Lime (high calcium hydrated lime) was applied to the top 5 cm of half of the intact soil columns while the rest were left as controls. The columns were leached with artificial rainwater in-consecutively at a rate of 3 mm h-1 over a 90-day period. The total amount of water added was equal to the average total rainfall of the region in fall. The leachate samples were collected daily and analyzed for dissolved reactive phosphorus, total dissolved phosphorus, total phosphorus, pH, electrical conductivity, calcium, magnesium, potassium and iron. The results showed that lime was able to significantly reduce dissolved reactive phosphorus concentrations in the leachates by 70 and 40 percent in sandy loam and loam soil columns, respectively, while phosphorus concentration in the clay loam soil leachates were increased by 40 percent. The calcium in lime has P-binding capabilities. Soil chemical properties in sandy and loamy soils can affect phosphorus leaching, whereas, transport mechanisms in clay soils with macropores dominate phosphorus leaching behaviors. The presence of preferential pathways and cracks in the clay soil columns has led to a quick transport of phosphorus through the soil and the less contact time with the soil matrix, therefore, causing less opportunity for P sorption and larger P release. Application of lime to agricultural fields can be considered as a promising measure in mitigating phosphorus loss from sandy loam and loam soils.

Keywords: leaching, lime, phosphorus, soil texture

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Authors: Sami Aboujafar

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Oil recovery in petroleum reservoirs is greatly affected by fluid-rock and fluid-fluid interactions. These interactions directly control rock wettability, capillary pressure and relative permeability curves. Laboratory core-floods and centrifuge experiments were conducted on sandstone and carbonate cores to study the effect of low and high brine salinity and viscosity and oil viscosity on residual saturations and relative permeability. Drainage and imbibition relative permeability in two phase system were measured, refined lab oils with different viscosities, heavy and light, and several brine salinities were used. Sensitivity analysis with different values for the salinity and viscosity of the fluids,, oil and water, were done to investigate the effect of these properties on water/oil relative permeability, residual oil saturation and oil recovery. Experiments were conducted on core material from viscous/heavy and light oil fields. History matching core flood simulator was used to study how the relative permeability curves and end point saturations were affected by different fluid properties using several correlations. Results were compared with field data and literature data. The results indicate that there is a correlation between the oil viscosity and/or brine salinity and residual oil saturation and water relative permeability end point. Increasing oil viscosity reduces the Krw@Sor and increases Sor. The remaining oil saturation from laboratory measurements might be too high due to experimental procedures, capillary end effect and early termination of the experiment, especially when using heavy/viscous oil. Similarly the Krw@Sor may be too low. The effect of wettability on the observed results is also discussed. A consistent relationship has been drawn between the fluid parameters, water/oil relative permeability and residual saturations, and a descriptor may be derived to define different flow behaviors. The results of this work will have application to producing fields and the methodologies developed could have wider application to sandstone and carbonate reservoirs worldwide.

Keywords: history matching core flood simulator, oil recovery, relative permeability, residual saturations

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Authors: Younis Jabarzadeh, Rahim Sarvari, Negar Ahmadi Alghalandis

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Entrepreneurship at both individual and organizational level is one of the most driving forces in economic development and leads to growth and competition, job generation and social development. Especially in developing countries, the role of entrepreneurship in economic and social prosperity is more emphasized. But the effect of global economic development on the environment is undeniable, especially in negative ways, and there is a need to rethink current business models and the way entrepreneurs act to introduce new businesses to address and embed environmental issues in order to achieve sustainable development. In this paper, green or sustainable entrepreneurship is addressed in Iran to identify challenges and barriers entrepreneurs in the economic and social sectors face in developing green business solutions. Sustainable or green entrepreneurship has been gaining interest among scholars in recent years and addressing its challenges and barriers need much more attention to fill the gap in the literature and facilitate the way those entrepreneurs are pursuing. This research comprised of two main phases: qualitative and quantitative. At qualitative phase, after a thorough literature review, fuzzy Delphi method is utilized to verify those challenges and barriers by gathering a panel of experts and surveying them. In this phase, several other contextually related factors were added to the list of identified barriers and challenges mentioned in the literature. Then, at the quantitative phase, Interpretive Structural Modeling is applied to construct a network of interactions among those barriers identified at the previous phase. Again, a panel of subject matter experts comprised of academic and industry experts was surveyed. The results of this study can be used by policymakers in both the public and industry sector, to introduce more systematic solutions to eliminate those barriers and help entrepreneurs overcome challenges of sustainable entrepreneurship. It also contributes to the literature as the first research in this type which deals with the barriers of sustainable entrepreneurship and explores their interaction.

Keywords: green entrepreneurship, barriers, fuzzy Delphi method, interpretive structural modeling

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Authors: C. A. Bradley, D. Patsios, D. Berridge

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This paper presents evidence to better understand the risk and protective factors related to sibling conflict and the patterns of association between sibling conflict and negative adjustment outcomes by incorporating additional familial and societal factors within statistical models of risk and adjustment. It was conducted through the secondary analysis of a large representative cross-sectional dataset of children in the UK. The original study includes proxy interviews for young children and self-report interviews for adolescents. The study applies an ecological systems framework for the analyses. Hierarchical regression models assess risk and protective factors and adjustment outcomes associated with sibling conflict. Interactions reveal differential effect between contextual risk factors and the social context of influence. The general pattern of findings suggested that, although factors affecting likelihood of experiencing sibling conflict were often determined by child age, some remained consistent across childhood. These factors were often conditional on each other, reinforcing the importance of an ecological framework. Across both age-groups, sibling conflict was associated with siblings closer in age; male sibling groups; most advantaged socio-economic group; and exposure to community violence, such as witnessing violent assault or robbery. The study develops the evidence base on the influence of ethnicity and socio-economic group on sibling conflict by exploring interactions between social context. It also identifies key new areas of influence – such as family structure, disability, and community violence in exacerbating or reducing risk of conflict. The study found negative associations between sibling conflict and young children’s mental well-being and adolescents' mental well-being and anti-social behaviour, but also more context specific associations – such as sibling conflict moderating the negative impact of adversity and high risk experiences for young children such as parental violence toward the child.

Keywords: adjustment, conflict, ecological systems, family systems, risk and protective factors, sibling

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Authors: Borislava Dimitrova, Didem Kepir Savoly

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The movie analysis offers a dynamic and multifaceted lens in order to explore and understand various aspects of human behavior and relationship, emotion, and cognition. Cinema therapy can be an important tool for counselor education and counselors in therapy. Therefore, this paper aims to delve deeper into human relationships and individual behavior patterns and analyze some of their most vivid aspects in light of the transactional analysis and its main components. While describing certain human behaviors and emotional states in real life, sometimes it can be difficult even for mental health practitioners to become aware of the subtle social cues and hints that are being transmitted, often in a rushed and swift manner. To address this challenge, the current paper focuses on the relationship dynamics as conveyed through the plot of the movie “Sunset Boulevard”, and examines slightly exaggerated yet true-to-life examples. The movie was directed by Billy Wilder and written by Charles Brackett, Billy Wilder, and D.M. Marshman Jr. The scenes of interest were examined through Transactional Analysis concepts: the different ego states, strokes, the various kinds of transactions, the paradigm of games in transactional analysis, and lastly, with the help of the drama triangle. The addressed themes comprised mainly the way the main characters engaged in game playing, which eventually had a negative outcome on the sequences of interactions between the individuals and the desired payoffs that they craved as a result. Furthermore, counselor educators can use the result of this paper for educational purposes, such as for teaching theoretical knowledge about Transactional Analysis, and for utilizing characters’ interactions and behaviors as real-life situations that can serve as case studies and role-playing activities. Finally, the paper aims to foster the use of movies as materials for psychological analysis which can assist the teaching of new mental health professionals in the field.

Keywords: transactional analysis, movie analysis, drama triangle, games, ego-state

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Authors: Shuyi Xie

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As the vital city in south China since the ancient time, Guangzhou has been losing its leading role among the rising neighboring cities, especially, Hong Kong and Shenzhen, since the late 1980s, with the overloaded infrastructure and deteriorating urban environment in its old inner city. Fortunately, with the new expansion of its administrative area in 2000, the local municipality considered it as a great opportunity to solve a series of alarming urban problems. Thus, for the first time, strategic planning was introduced to China for providing more convincing and scientific basis towards better urban future. Differed from traditional Chinese planning practices, which rigidly and dogmatically focused on future blueprints, the strategic planning of Guangzhou proceeded from analyzing practical challenges and opportunities towards establishing reasonable developing objectives and proposing corresponding strategies. Moreover, it was pioneering that the municipality invited five planning institutions for proposals, among which, the paper focuses on the one proposed by China Academy of Urban Planning & Design from its theoretical basis to problems’ defining and analyzing the process, as well as planning results. Since it was closer to the following municipal decisions and had a more far-reaching influence for other Chinese cities' following practices. In particular, it demonstrated an innovative exploration on the role played by urban developing rate on deciding urban growth patterns (‘Spillover-reverberation’ or ‘Leapfrog’). That ultimately established an unprecedented paradigm on deciding an appropriate urban spatial structure in future, including its specific location, function and scale. Besides the proposal itself, this article highlights the role of interactions, among actors, as well as proposals, subsequent discussions, summaries and municipal decisions, especially the establishment of the rolling dynamic evaluation system for periodical reviews on implementation situations, as the first attempt in China. Undoubtedly, strategic planning of Guangzhou has brought out considerable benefits, especially opening the strategic mind for plentiful Chinese cities in the following years through establishing a flexible and dynamic planning mechanism highlighted the interactions among multiple actors with innovative and effective tools, methodologies and perspectives on regional, objective-approach and comparative analysis. However, compared with some developed countries, the strategic planning in China just started and has been greatly relied on empirical studies rather than scientific analysis. Moreover, it still faced a bit of controversy, for instance, the certain gap among institutional proposals, final municipal decisions and implemented results, due to the lacking legal constraint. Also, how to improve the public involvement in China with an absolute up-down administrative system is another urgent task. In future, despite of irresistible and irretrievable weakness, some experiences and lessons from previous international practices, with the combination of specific Chinese situations and domestic practices, would enable to promote the further advance on strategic planning in China.

Keywords: evaluation system, global perspective, Guangzhou, interactions, strategic planning, urban growth patterns

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Authors: Roya Morad, W. Eirik Heintz

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The identity of a neighborhood is inevitably shaped by the architecture and the people of that place. Conventionally the streets within each neighborhood served as a semi-public-private extension of the private living spaces. The street as a design element formed a hybrid condition that was neither totally public nor private, and it encouraged social interactions. Thus through creating a sense of community, one of the most basic human needs of belonging was achieved. Similar to major global cities, Tehran has undergone serious urbanization. Developing into a capital city of high rises has resulted in an increase in urban density. Although allocating more residential units in each neighborhood was a critical response to the population boom and the limited land area of the city, it also created a crisis in terms of social communication and place attachment. District 10 in Tehran is a neighborhood that has undergone the most urban transformation among the other 22 districts in the capital and currently has the highest population density. This paper will explore how the active streets in district 10 have changed into their current condition of high rises with a lack of meaningful social interactions amongst its inhabitants. A residential building can be thought of as a large group of people. One would think that as the number of people increases, the opportunities for social communications would increase as well. However, according to the survey, there is an indirect relationship between the two. As the number of people of a residential building increases, the quality of each acquaintance reduces, and the depth of relationships between people tends to decrease. This comes from the anonymity of being part of a crowd and the lack of social spaces characterized by most high-rise apartment buildings. Without a sense of community, the attachment to a neighborhood is decreased. This paper further explores how the neighborhood participates to fulfill ones need for social interaction and focuses on the qualitative aspects of alternative spaces that can redevelop the sense of place attachment within the community.

Keywords: high density, place attachment, social communication, street life, urban transformation

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Authors: R. Simões, M. Silveirinha

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Driven by the need to understand the results of previous research that clearly shows deep unbalances of the media discourses about women and men in spite of the growing numbers of female journalists, our paper aims to progress from the 'what' to the 'why' of these unbalanced representations. Furthermore, it does so at a time when journalism is undergoing a dramatic change in terms of professional practices and in how media organizations are organized and run, affecting women in particular. While some feminist research points to the fact that female and male journalists evaluate the role of the news and production methods in similar ways feminist theorizing also suggests that thought and knowledge are highly influenced by social identity, which is also inherently affected by the experiences of gender. This is particularly important at a time of deep societal and professional changes. While there are persuasive discussions of gender identities at work in newsrooms in various countries studies on the issue will benefit from cases that focus on the particularities of local contexts. In our paper, we present one such case: the case of Portugal, a country hit hard by austerity measures that have affected all cultural industries including journalism organizations, already feeling the broader impacts of the larger societal changes of the media landscape. Can we gender these changes? How are they felt and understood by female and male journalists? And how are these discourses framed by androcentric, feminist and post-feminist sensibilities? Foregrounding questions of gender, our paper seeks to explore some of the interactions of societal and professional forces, identifying their gendered character and outlining how they shape journalism work in general and the production of unbalanced gender representations in particular. We do so grounded in feminist studies of journalism as well as feminist organizational and work studies, looking at a corpus of 20 in-depth interviews of female and male Portuguese journalists. The research findings illustrate how gender in journalism practices interacts with broader experiences of the cultural and economic contexts and show the ambivalences of these interactions in news organizations.

Keywords: gender, journalism, newsroom culture, Portuguese journalists

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Authors: Michael Radwan Omary

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Context: This scientific innovation demonstrate organic catalysis engineered media effective desalination of surface and groundwater. The author has developed a technology called “Storm-Water Ions Filtration Treatment” (SWIFTTM) cold reactor modules designed to retrofit typical urban street storm drains or catch basins. SWIFT triggers biochemical redox reactions with water stream-embedded toxic total dissolved solids (TDS) and electrical conductivity (EC). SWIFTTM Catalysts media unlock the sub-molecular bond energy, break down toxic chemical bonds, and neutralize toxic molecules, bacteria and pathogens. Research Aim: This research aims to develop and design lower O&M cost, zero-brine discharge, energy input-free, chemical-free water desalination and disinfection systems. The objective is to provide an effective resilient and sustainable solution to urban storm-water and groundwater decontamination and disinfection. Methodology: We focused on the development of organic, non-chemical, no-plugs, no pumping, non-polymer and non-allergenic approaches for water and waste water desalination and disinfection. SWIFT modules operate by directing the water stream to flow freely through the electrically charged media cold reactor, generating weak interactions with a water-dissolved electrically conductive molecule, resulting in the neutralization of toxic molecules. The system is powered by harvesting sub-molecular bonds embedded in energy. Findings: The SWIFTTM Technology case studies at CSU-CI and CSU-Fresno Water Institute, demonstrated consistently high reduction of all 40 detected waste-water pollutants including pathogens to levels below a state of California Department of Water Resources “Drinking Water Maximum Contaminants Levels”. The technology has proved effective in reducing pollutants such as arsenic, beryllium, mercury, selenium, glyphosate, benzene, and E. coli bacteria. The technology has also been successfully applied to the decontamination of dissolved chemicals, water pathogens, organic compounds and radiological agents. Theoretical Importance: SWIFT technology development, design, engineering, and manufacturing, offer cutting-edge advancement in achieving clean-energy source bio-catalysis media solution, an energy input free water and waste water desalination and disinfection. A significant contribution to institutions and municipalities achieving sustainable, lower cost, zero-brine and zero CO2 discharges clean energy water desalination. Data Collection and Analysis Procedures: The researchers collected data on the performance of the SWIFTTM technology in reducing the levels of various pollutants in water. The data was analyzed by comparing the reduction achieved by the SWIFTTM technology to the Drinking Water Maximum Contaminants Levels set by the state of California. The researchers also conducted live oral presentations to showcase the applications of SWIFTTM technology in storm water capture and decontamination as well as providing clean drinking water during emergencies. Conclusion: The SWIFTTM Technology has demonstrated its capability to effectively reduce pollutants in water and waste water to levels below regulatory standards. The Technology offers a sustainable solution to groundwater and storm-water treatments. Further development and implementation of the SWIFTTM Technology have the potential to treat storm water to be reused as a new source of drinking water and an ambient source of clean and healthy local water for recharge of ground water.

Keywords: catalysis, bio electro interactions, water desalination, weak-interactions

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Authors: Sofya Komarova, Frashia Ndungu, Alessia Gavazzoli, Roberta Mineo

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Modern society requires people to be flexible and to develop innovative solutions to unexpected situations. Creativity refers to the “interaction among aptitude, process, and the environment by which an individual or group produces a perceptible product that is both novel and useful as defined within a social context”. It allows humans to produce novel ideas, generate new solutions, and express themselves uniquely. Only a few scientific studies have examined group dynamics' influence on individuals' creativity. There exist some gaps in the research on creative thinking, such as the fact that collaborative effort frequently results in the enhanced production of new information and knowledge. Therefore, it is critical to evaluate creativity via social settings. The study aimed at exploring the group dynamics of young adults in small group settings and the influence of these dynamics on their creativity. The study included 30 participants aged 20 to 25 who were attending university after completing a bachelor's degree. The participants were divided into groups of three, in gender homogenous and heterogeneous groups. The groups’ creative task was tied to the Lego mosaic created for the Scintillae laboratory at the Reggio Children Foundation. Group dynamics were operationalized into patterns of behaviors classified into three major categories: 1) Social Interactions, 2) Play, and 3) Distraction. Data were collected through audio and video recording and observation. The qualitative data were converted into quantitative data using the observational coding system; then, they were analyzed, revealing correlations between behaviors using median points and averages. For each participant and group, the percentages of represented behavior signals were computed. The findings revealed a link between social interaction, creative thinking, and creative activities. Other findings revealed that the more intense the social interaction, the lower the amount of creativity demonstrated. This study bridges the research gap between group dynamics and creativity. The approach calls for further research on the relationship between creativity and social interaction.

Keywords: group dynamics, creative thinking, creative action, social interactions, group play

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Authors: Malek Ali

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Composites materials of Poly (vinyl alcohol) (PVA)/Chitosan (CS) have been synthesized and characterized successfully. HNTs have been added to composites to enhance the mechanical and degradation properties by hydrogen bonding interactions, compatibility, and chemical crosslink between HNTs and PVA. PVA/CS/HNTs composites prepared with different concentration ratio. SEM micrographs of composites surface showed that more agglomeration with more chitosan ratio. Mechanical and degradation properties were characterized and the result indicates that Mechanical and degradation of 80%PVA/5%Chitosan/15%HNTs higher than the others PVA/CS/HNTs composites.

Keywords: PVA/chitosan, composites, PVA/CS/HNTs, HNTs

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Authors: I. C. Cho, W. H. Wen, H. Y. Tsai, T. C. Chao, C. J. Tung

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Tissue-equivalent proportional counter (TEPC) is a useful instrument used to measure radiation single-event energy depositions in a subcellular target volume. The quantity of measurements is the microdosimetric lineal energy, which determines the relative biological effectiveness, RBE, for radiation therapy or the radiation-weighting factor, WR, for radiation protection. TEPC is generally used in a mixed radiation field, where each component radiation has its own RBE or WR value. To reduce the pile-up effect during radiotherapy measurements, a miniature TEPC (mini TEPC) with cavity size in the order of 1 mm may be required. In the present work, a homemade mini TEPC with a cylindrical cavity of 1 mm in both the diameter and the height was constructed to measure the lineal energy spectrum of a mixed radiation field with high- and low-LET radiations. Instead of using external radiation beams to penetrate the detector wall, mixed radiation fields were produced by the interactions of neutrons with TEPC walls that contained small plugs of different materials, i.e. Li, B, A150, Cd and N. In all measurements, mini TEPC was placed at the beam port of the Tsing Hua Open-pool Reactor (THOR). Measurements were performed using the propane-based tissue-equivalent gas mixture, i.e. 55% C3H8, 39.6% CO2 and 5.4% N2 by partial pressures. The gas pressure of 422 torr was applied for the simulation of a 1 m diameter biological site. The calibration of mini TEPC was performed using two marking points in the lineal energy spectrum, i.e. proton edge and electron edge. Measured spectra revealed high lineal energy (> 100 keV/m) peaks due to neutron-capture products, medium lineal energy (10 – 100 keV/m) peaks from hydrogen-recoil protons, and low lineal energy (< 10 keV/m) peaks of reactor photons. For cases of Li and B plugs, the high lineal energy peaks were quite prominent. The medium lineal energy peaks were in the decreasing order of Li, Cd, N, A150, and B. The low lineal energy peaks were smaller compared to other peaks. This study demonstrated that internally produced mixed radiations from the interactions of neutrons with different plugs in the TEPC wall provided a useful approach for TEPC measurements of lineal energies.

Keywords: TEPC, lineal energy, microdosimetry, radiation quality

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Authors: Reema Tiwari, U. C. Kulshrestha

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As a key regulator of atmospheric oxidative capacity and secondary aerosol formations, the signatures of reactive nitrogen (Nr) emissions are becoming increasingly evident in the cascade of air pollution, acidification, and eutrophication of the ecosystem. However, their accurate estimates in N budget remains limited by the photochemical conversion processes where occurrence of differential atmospheric residence time of gaseous (NOₓ, HNO₃, NH₃) and particulate (NO₃⁻, NH₄⁺) Nr species becomes imperative to their spatio temporal evolution on a synoptic scale. The present study attempts to quantify such interactions under tropical conditions when low anticyclonic winds become favorable to the advections from west during winters. For this purpose, a diurnal sampling was conducted using low volume sampler assembly where ambient concentrations of Nr trace gases along with their ionic fractions in the aerosol samples were determined with UV-spectrophotometer and ion chromatography respectively. The results showed a spatial gradient of the gaseous precursors with a much pronounced inter site variability (p < 0.05) than their particulate fractions. Such observations were confirmed for their limited photochemical conversions where less than 1 ratios of day and night measurements (D/N) for the different Nr fractions suggested an influence of boundary layer dynamics at the background site. These phase conversion processes were further corroborated with the molar ratios of NOₓ/NOᵧ and NH₃/NHₓ where incomplete titrations of NOₓ and NH₃ emissions were observed irrespective of their diurnal phases along the sampling transect. Their calculations with equilibrium based approaches for an NH₃-HNO₃-NH₄NO₃ system, on the other hand, were characterized by delays in equilibrium attainment where plots of their below deliquescence Kₘ and Kₚ values with 1000/T confirmed the role of lower temperature ranges in NH₄NO₃ aerosol formation. These results would help us in not only resolving the changing atmospheric inputs of reduced (NH₃, NH₄⁺) and oxidized (NOₓ, HNO₃, NO₃⁻) Nr estimates but also in understanding the dependence of Nr mixing ratios on their local meteorological conditions.

Keywords: diurnal ratios, gas-aerosol interactions, spatial gradient, thermodynamic equilibrium

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Authors: F. Abdelhamid

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Algeria is a multilingual speech community where individuals constantly mix between codes in spoken discourse. Code is used as a cover term to refer to the existing languages and language varieties which include, among others, the mother tongue of the majority Algerian Arabic, the official language Modern Standard Arabic and the foreign languages French and English. The present study explores whether Algerians mix between these codes in online communication as well. Facebook is the selected platform from which data is collected because it is the preferred social media site for most Algerians and it is the most used one. Adopting the notion of translanguaging, this study attempts explaining how users of Facebook use multilingual messages to communicate meaning. Accordingly, multilingual interactions are not approached from a pejorative perspective but rather as a creative linguistic behavior that multilingual utilize to achieve intended meanings. The study is intended as a contribution to the research on multilingualism online because although an extensive literature has investigated multilingualism in spoken discourse, limited research investigated it in the online one. Its aim is two-fold. First, it aims at ensuring that the selected platform for analysis, namely Facebook, could be a source for multilingual data to enable the qualitative analysis. This is done by measuring frequency rates of multilingual instances. Second, when enough multilingual instances are encountered, it aims at describing and interpreting some selected ones. 120 posts and 16335 comments were collected from two Facebook pages. Analysis revealed that third of the collected data are multilingual messages. Users of Facebook mixed between the four mentioned codes in writing their messages. The most frequent cases are mixing between Algerian Arabic and French and between Algerian Arabic and Modern Standard Arabic. A focused qualitative analysis followed where some examples are interpreted and explained. It seems that Algerians mix between codes when communicating online despite the fact that it is a conscious type of communication. This suggests that such behavior is not a random and corrupted way of communicating but rather an intentional and natural one.

Keywords: Algerian speech community, computer mediated communication, languages in contact, multilingualism, translanguaging

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Authors: Yi Wang, Greg Hearn, Terry Flew

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In order to understand how cultural innovation occurs, this paper explores the interaction in Shenzhen of China between universities, creative industries, and government in creative economic using the Triple Helix framework. During the past two decades, Triple Helix has been recognized as a new theory of innovation to inform and guide policy-making in national and regional development. Universities and governments around the world, especially in developing countries, have taken actions to strengthen connections with creative industries to develop regional economies. To date research based on the Triple Helix model has focused primarily on Science and Technology collaborations, largely ignoring other fields. Hence, there is an opportunity for work to be done in seeking to better understand how the Triple Helix framework might apply in the field of creative industries and what knowledge might be gleaned from such an undertaking. Since the late 1990s, the concept of ‘creative industries’ has been introduced as policy and academic discourse. The development of creative industries policy by city agencies has improved city wealth creation and economic capital. It claims to generate a ‘new economy’ of enterprise dynamics and activities for urban renewal through the arts and digital media, via knowledge transfer in knowledge-based economies. Creative industries also involve commercial inputs to the creative economy, to dynamically reshape the city into an innovative culture. In particular, this paper will concentrate on creative spaces (incubators, digital tech parks, maker spaces, art hubs) where academic, industry and government interact. China has sought to enhance the brand of their manufacturing industry in cultural policy. It aims to transfer the image of ‘Made in China’ to ‘Created in China’ as well as to give Chinese brands more international competitiveness in a global economy. Shenzhen is a notable example in China as an international knowledge-based city following this path. In 2009, the Shenzhen Municipal Government proposed the city slogan ‘Build a Leading Cultural City”’ to show the ambition of government’s strong will to develop Shenzhen’s cultural capacity and creativity. The vision of Shenzhen is to become a cultural innovation center, a regional cultural center and an international cultural city. However, there has been a lack of attention to the triple helix interactions in the creative industries in China. In particular, there is limited knowledge about how interactions in creative spaces co-location within triple helix networks significantly influence city based innovation. That is, the roles of participating institutions need to be better understood. Thus, this paper discusses the interplay between university, creative industries and government in Shenzhen. Secondary analysis and documentary analysis will be used as methods in an effort to practically ground and illustrate this theoretical framework. Furthermore, this paper explores how are creative spaces being used to implement Triple Helix in creative industries. In particular, the new combination of resources generated from the synthesized consolidation and interactions through the institutions. This study will thus provide an innovative lens to understand the components, relationships and functions that exist within creative spaces by applying Triple Helix framework to the creative industries.

Keywords: cultural policy, creative industries, creative city, triple Helix

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Authors: Supriya Gupta, Paresh Chokshi

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Polymer-particle interactions can be effectively utilized to produce composites that possess physicochemical properties superior to that of neat polymer. The incorporation of fillers with dimensions comparable to polymer chain size produces composites with extra-ordinary properties owing to very high surface to volume ratio. The dispersion of nanoparticles is achieved by inducing steric repulsion realized by grafting particles with polymeric chains. A comprehensive understanding of the interparticle interaction between these functionalized nanoparticles plays an important role in the synthesis of a stable polymer nanocomposite. With the focus on incorporation of clay sheets in a polymer matrix, we theoretically construct the polymer mediated interparticle potential for two nanosheets grafted with polymeric chains. The self-consistent field theory (SCFT) is employed to obtain the inhomogeneous composition field under equilibrium. Unlike the continuum models, SCFT is built from the microscopic description taking in to account the molecular interactions contributed by both intra- and inter-chain potentials. We present the results of SCFT calculations of the interaction potential curve for two grafted nanosheets immersed in the matrix of polymeric chains of dissimilar chemistry to that of the grafted chains. The interaction potential is repulsive at short separation and shows depletion attraction for moderate separations induced by high grafting density. It is found that the strength of attraction well can be tuned by altering the compatibility between the grafted and the mobile chains. Further, we construct the interaction potential between two nanosheets grafted with diblock copolymers with one of the blocks being chemically identical to the free polymeric chains. The interplay between the enthalpic interaction between the dissimilar species and the entropy of the free chains gives rise to a rich behavior in interaction potential curve obtained for two separate cases of free chains being chemically similar to either the grafted block or the free block of the grafted diblock chains.

Keywords: clay nanosheets, polymer brush, polymer nanocomposites, self-consistent field theory

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Authors: V. Giacometti, R. Mirabelli, V. Patera, D. Pinci, A. Sarti, A. Sciubba, G. Traini, M. Marafini

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The particle therapy (PT) is a very modern technique of non invasive radiotherapy mainly devoted to the treatment of tumours untreatable with surgery or conventional radiotherapy, because localised closely to organ at risk (OaR). Nowadays, PT is available in about 55 centres in the word and only the 20\% of them are able to treat with carbon ion beam. However, the efficiency of the ion-beam treatments is so impressive that many new centres are in construction. The interest in this powerful technology lies to the main characteristic of PT: the high irradiation precision and conformity of the dose released to the tumour with the simultaneous preservation of the adjacent healthy tissue. However, the beam interactions with the patient produce a large component of secondary particles whose additional dose has to be taken into account during the definition of the treatment planning. Despite, the largest fraction of the dose is released to the tumour volume, a non-negligible amount is deposed in other body regions, mainly due to the scattering and nuclear interactions of the neutrons within the patient body. One of the main concerns in PT treatments is the possible occurrence of secondary malignant neoplasm (SMN). While SMNs can be developed up to decades after the treatments, their incidence impacts directly life quality of the cancer survivors, in particular in pediatric patients. Dedicated Treatment Planning Systems (TPS) are used to predict the normal tissue toxicity including the risk of late complications induced by the additional dose released by secondary neutrons. However, no precise measurement of secondary neutrons flux is available, as well as their energy and angular distributions: an accurate characterization is needed in order to improve TPS and reduce safety margins. The project MONDO (MOnitor for Neutron Dose in hadrOntherapy) is devoted to the construction of a secondary neutron tracker tailored to the characterization of that secondary neutron component. The detector, based on the tracking of the recoil protons produced in double-elastic scattering interactions, is a matrix of thin scintillating fibres, arranged in layer x-y oriented. The final size of the object is 10 x 10 x 20 cm3 (squared 250µm scint. fibres, double cladding). The readout of the fibres is carried out with a dedicated SPAD Array Sensor (SBAM) realised in CMOS technology by FBK (Fondazione Bruno Kessler). The detector is under development as well as the SBAM sensor and it is expected to be fully constructed for the end of the year. MONDO will make data tacking campaigns at the TIFPA Proton Therapy Center of Trento, at the CNAO (Pavia) and at HIT (Heidelberg) with carbon ion in order to characterize the neutron component and predict the additional dose delivered on the patients with much more precision and to drastically reduce the actual safety margins. Preliminary measurements with charged particles beams and MonteCarlo FLUKA simulation will be presented.

Keywords: secondary neutrons, particle therapy, tracking detector, elastic scattering

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Authors: Randa Alharbi, Vladislav Vyshemirsky

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Systems biology is an important field in science which focuses on studying behaviour of biological systems. Modelling is required to produce detailed description of the elements of a biological system, their function, and their interactions. A well-designed model requires selecting a suitable mechanism which can capture the main features of the system, define the essential components of the system and represent an appropriate law that can define the interactions between its components. Complex biological systems exhibit stochastic behaviour. Thus, using probabilistic models are suitable to describe and analyse biological systems. Continuous-Time Markov Chain (CTMC) is one of the probabilistic models that describe the system as a set of discrete states with continuous time transitions between them. The system is then characterised by a set of probability distributions that describe the transition from one state to another at a given time. The evolution of these probabilities through time can be obtained by chemical master equation which is analytically intractable but it can be simulated. Uncertain parameters of such a model can be inferred using methods of Bayesian inference. Yet, inference in such a complex system is challenging as it requires the evaluation of the likelihood which is intractable in most cases. There are different statistical methods that allow simulating from the model despite intractability of the likelihood. Approximate Bayesian computation is a common approach for tackling inference which relies on simulation of the model to approximate the intractable likelihood. Particle Markov chain Monte Carlo (PMCMC) is another approach which is based on using sequential Monte Carlo to estimate intractable likelihood. However, both methods are computationally expensive. In this paper we discuss the efficiency and possible practical issues for each method, taking into account the computational time for these methods. We demonstrate likelihood-free inference by performing analysing a model of the Repressilator using both methods. Detailed investigation is performed to quantify the difference between these methods in terms of efficiency and computational cost.

Keywords: Approximate Bayesian computation(ABC), Continuous-Time Markov Chains, Sequential Monte Carlo, Particle Markov chain Monte Carlo (PMCMC)

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Authors: Klara Strecker

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During times of globalization, socioeconomic systems have become connected across the world through global supply chains. As a result, consumption and production locations have increasingly become spatially decoupled. This decoupling leads to complex entanglements of systems and sustainability challenges across distances -entanglements which can be conceptualized as telecouplings. Through telecouplings, people and environments across the world have become closely connected, bringing challenges as well as opportunities. Some argue that telecoupling dynamics started taking shape during times of colonization when resources were first traded across the world. An example of such a telecoupling is that of the rose. Every third rose sold in Europe is grown in Kenya and enters the European market through the Dutch flower auction system. Many Kenyan farms are Dutch-owned, closely entangling Kenya and the Netherlands through the trade of roses. Furthermore, the globalization of the flower industry and the resulting shift of production away from the Netherlands and towards Kenya has led to significant changes in the Dutch horticulture sector. However, the sustainability effects of this rose telecoupling is limited neither to the horticulture sector nor to the Netherlands and Kenya. Alongside the flow of roses between these countries come complex financial, knowledge-based, and regulatory flows. The rose telecoupling also creates spillover effects to other countries, such as Ethiopia, and other industries, such as Kenyan tourism. Therefore, telecoupling dynamics create complex entanglements that cut across sectors, environments, communities, and countries, which makes effectively governing and managing telecouplings and their sustainability implications challenging. Indeed, sustainability can no longer be studied in spatial and temporal isolation. This paper aims to map the rose telecoupling’s complex environmental and social interactions to identify points of tension guiding sustainability-targeted interventions. Mapping these interactions will provide a more holistic understanding of the sustainability challenges involved in the Dutch-Kenyan rose trade. This interdisciplinary telecoupling approach reframes and integrates interdisciplinary knowledge about the rose trade between the Netherlands, Kenya, and beyond.

Keywords: Dutch-Kenyan rose trade, globalization, socio-ecological system, sustainability, telecoupling

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Authors: Balkibekova Venera Serikpaevna

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Background: Autism Spectrum Disorder (ASD) poses significant challenges in both diagnosis and treatment. Existing therapeutic interventions often target specific symptoms, necessitating the exploration of alternative approaches. This study investigates the RITM (Rhythm Integration Tapping Music) developed by Balkibekova, aiming to create imitation, social engagement and a wide range of emotions through brain development. Methods: A randomized controlled trial was conducted with 100 participants diagnosed with ASD, aged 1 to 4 years. Participants were randomly assigned to either the RITM therapy group or a control group receiving standard care. The RITM therapy, rooted in tapping rhythm to music such as: marche on the drums, waltz on bells, lullaby on musical triangle, dancing on tambourine, polka on wooden spoons. Therapy sessions were conducted over a 3 year period, with assessments at baseline, midpoint, and post-intervention. Results: Preliminary analyses reveal promising outcomes in the RITM therapy group. Participants demonstrated significant improvements in social interactions, speech understanding, birth of speech, and adaptive behaviors compared to the control group. Careful examination of subgroup analyses provides insights into the differential effectiveness of the RITM approach across various ASD profiles. Conclusions: The findings suggest that RITM therapy, as developed by Balkibekova, holds promise as intervention for ASD. The integrative nature of the approach, addressing multiple domains simultaneously, may contribute to its efficacy. Further research is warranted to validate these preliminary results and explore the long-term impact of RITM therapy on individuals with ASD. This abstract presents a snapshot of the research, emphasizing the significance, methodology, key findings, and implications of the RITM therapy method for consideration in an autism conference.

Keywords: RITM therapy, tapping rhythm, autism, mirror neurons, bright emotions, social interactions, communications

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Authors: German Hernandez-Alonso, Antonio Lazcano, Arturo Becerra

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Until today, viruses remain controversial and poorly understood; about their origin, this problem represents an enigma and one of the great challenges for the contemporary biology. Three main theories have tried to explain the origin of viruses: regressive evolution, escaped host gene, and pre-cellular origin. Under the perspective of the escaped host gene theory, it can be assumed a cellular origin of viral components, like protein RNA-binding domains. These universal distributed RNA-binding domains are related to the RNA metabolism processes, including transcription, processing, and modification of transcripts, translation, RNA degradation and its regulation. In the case of viruses, these domains are present in important viral proteins like helicases, nucleases, polymerases, capsid proteins or regulation factors. Therefore, they are implicated in the replicative cycle and parasitic processes of viruses. That is why it is possible to think that those domains present low levels of divergence due to selective pressures. For these reasons, the main goal for this project is to create a catalogue of the RNA-binding domains found in all the available viral proteomes, using bioinformatics tools in order to analyze its evolutionary process, and thus shed light on the general virus evolution. ProDom database was used to obtain larger than six thousand RNA-binding domain families that belong to the three cellular domains of life and some viral groups. From the sequences of these families, protein profiles were created using HMMER 3.1 tools in order to find distant homologous within greater than four thousand viral proteomes available in GenBank. Once accomplished the analysis, almost three thousand hits were obtained in the viral proteomes. The homologous sequences were found in proteomes of the principal Baltimore viral groups, showing interesting distribution patterns that can contribute to understand the evolution of viruses and their host-virus interactions. Presence of cellular RNA-binding domains within virus proteomes seem to be explained by closed interactions between viruses and their hosts. Recruitment of these domains is advantageous for the viral fitness, allowing viruses to be adapted to the host cellular environment.

Keywords: bioinformatics tools, distant homology, RNA-binding domains, viral evolution

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Authors: Moses Pinto, Ana Paula Monte

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The present research analyses the interactions between various categories of corporate social responsibility (CSR) that mediate the relationship between CSR and financial performance in Multinational Enterprises (MNE) in light of the present socio-political factors prevalent in the countries under observation. In the research it has been hypothesized that the absence of consensus in the empirical literature on the CSR–financial performance relationship may be explained by the existence of synergies (Complementarities) between the different CSR components. Upon investigation about whether such relationships exist, a final unbalanced panel sample of 1000 observations taken from 100 Multinational Enterprises per year functioning in the Schengen countries and one south east Asian country namely: India, over the span of 10 years i.e. from the year 2008 to 2018 has been analyzed. The empirical analysis used in the research methodology employs dynamic Panel Data in time series specifically, the system Generalized Method of Moments (GMM) which had been used to detect the varying degrees of relationships between the CSR and financial performance parameters in the background of the socio-political factors prevailing in the countries at the time and also taking into account the bilateral treaty obligations between the countries under observation. The econometric model has employed the financial ratio namely the Return on Assets (ROA) as an indicator of financial performance in order to gauge the internal performance and valuation of a firm as opposed to the Tobin’s Q that provides for the external evaluation of a firm’s financial performance which may not always be accurate. The various CSR dimensions have demonstrated significant correlations to the ‘ROA’ which include some negatively associated correlations and one positively associated correlation that is highly significant throughout the analysis of the observations, namely the correlation between the ‘ROA’ and the CSR dimension: ‘Environment’. The results provide a deeper insight in the synergistic CSR activities that managers could adapt into their Firm’s CSR strategy in order to enhance the ‘ROA’ and also to understand which interactions between the CSR dimensions can be adapted together due to their positively correlated association with each other and the ROA. The future lines of research would be inclined to investigate the effects of socio-political factors on the ROA of the MNEs through better designed econometric models.

Keywords: CSR, financial performance, complementarity, sociopolitical factors

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Authors: Franca De Sarno, Alfonso Maria Ponsiglione, Enza Torino

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Recent advances in diagnostic imaging technology have significantly contributed to a better understanding of specific changes associated with diseases progression. Among different imaging modalities, Magnetic Resonance Imaging (MRI) represents a noninvasive medical diagnostic technique, which shows low sensitivity and long acquisition time and it can discriminate between healthy and diseased tissues by providing 3D data. In order to improve the enhancement of MRI signals, some imaging exams require intravenous administration of contrast agents (CAs). Recently, emerging research reports a progressive deposition of these drugs, in particular, gadolinium-based contrast agents (GBCAs), in the body many years after multiple MRI scans. These discoveries confirm the need to have a biocompatible system able to boost a clinical relevant Gd-chelate. To this aim, several approaches based on engineered nanostructures have been proposed to overcome the common limitations of conventional CAs, such as the insufficient signal-to-noise ratios due to relaxivity and poor safety profile. In particular, nanocarriers, labeling or loading with CAs, capable of carrying high payloads of CAs have been developed. Currently, there’s no a comprehensive understanding of the thermodynamic contributions enable of boosting the efficacy of conventional CAs by using biopolymers matrix. Thus, considering the importance of MRI in diagnosing diseases, here it is reported a successful example of the next generation of these drugs where the commercial gadolinium chelate is incorporate into a biopolymer nanostructure, formed by cross-linked hyaluronic acid (HA), with improved relaxation properties. In addition, they are highlighted the basic principles ruling biopolymer-CA interactions in the perspective of their influence on the relaxometric properties of the CA by adopting a multidisciplinary experimental approach. On the basis of these discoveries, it is clear that the main point consists in increasing the rigidification of readily-available Gd-CAs within the biopolymer matrix by controlling the water dynamics, the physicochemical interactions, and the polymer conformations. In the end, the acquired knowledge about polymer-CA systems has been applied to develop of Gd-based HA nanoparticles with enhanced relaxometric properties.

Keywords: biopolymers, MRI, nanoparticles, contrast agent

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Authors: Masahiro Nochi

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This study explores the process in which a Japanese child with congenital blindness deepens understanding of the condition of being “unable to see” and develops the idea of “blind self,” despite having no direct experience of vision. The rehabilitation activities of a child with a congenital visual impairment that were video-recorded from 1 to 6 years old were analyzed qualitatively. The duration of the video was about 80 hours. The recordings were transcribed verbatim, and the episodes in which the child used the words related to the act of “looking” were extracted. Detailed transcripts were constructed referencing the notations of conversation analysis. Characteristics of interactions in those episodes were identified and compared longitudinally. Results showed that the child used the expression "look" under certain interaction patterns and her body expressions and interaction with adults developed in conjunction with the development of language use. Four stages were identified. At the age of 1, interactions involving “look” began to occur. The child said "Look" in the sequence: the child’s “Look,” an adult’s “I’m looking,” certain performances by the child, and the adult’s words of praise. At the age of 3, the child began to behave in accordance with the spatial attributes of the act of "looking," such as turning her face to the adult’s voice before saying, “Look.” She also began to use the expression “Keep looking,” which seemed to reflect her understanding of the temporality of the act of “looking.” At the age of 4, the use of “Look” or “Keep looking” became three times more frequent. She also started to refer to the act of looking in the future, such as “Come and look at my puppy someday.” At the age of 5, she moved her hands toward the adults when she was holding something she wanted to show them. She seemed to understand that people could see the object more clearly when it was in close priximity. About that time, she began to say “I cannot see” to her mother, which suggested a heightened understanding of her own blindness. The findings indicate that as she grew up, the child came to utilize nonverbal behavior before and after the order "Look" to make the progress of the interaction with adults even more certain. As a result, actions that reflect the characteristics of the sighted person's visual experience were incorporated into the interaction chain. The purpose of "Look," with which she intended to attract the adult's attention at first, changed and became something that requests a confirmation she was unable to make herself. It is considered that such a change in the use of the word as well as interaction with sighted adults reflected her heightened self-awareness as someone who could not do what sighted people could do easily. A blind child can gradually deepen their understanding of their own characteristics of blindness among sighted people around them. The child can also develop “blind self” by learning how to interact with others even without direct visual experiences.

Keywords: blindness, child development, conversation analysis, self-concept

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Authors: Hooman Fallah, Fatemeh Karampour

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Low salinity water (LSW) has been proved to be efficacious because of low cost and ability to change properties of reservoir rock and fluids and their interactions toward desired condition. These include change in capillary pressure, interfacial tension, wettability tendency, permeability and pore sizing. This enhanced oil recovery (EOR) method has been studied so far for evaluating capability of inducing recent mentioned parameters and the mechanisms of its operation and applicabi-lity in different fields. This study investigates the effect of three types of salts (including Ca2+, Mg2+, and SO42-) on wettability and final oil recovery in labratory.

Keywords: low salinity water, smart water, wettability alteration, carbonated reservoir

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Authors: Raed KOUTA, José-Alcebiades-Ernesto HLUNGUANE, Eric Châtele

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The search for and exploitation of new fossil energy resources is taking place in the context of the gradual depletion of existing deposits. Despite the adoption of international targets to combat global warming, the demand for fuels continues to grow, contradicting the movement towards an energy-efficient society. The increase in the share of offshore in global hydrocarbon production tends to compensate for the depletion of terrestrial reserves, thus constituting a major challenge for the players in the sector. Through the economic potential it represents, and the energy independence it provides, offshore exploitation is also a challenge for States such as Mozambique, which have large maritime areas and whose environmental wealth must be considered. The exploitation of new reserves on economically viable terms depends on available technologies. The development of deep and ultra-deep offshore requires significant research and development efforts. Progress has also been made in managing the multiple risks inherent in this activity. Our study proposes a reliability approach to develop products and processes designed to live at sea. Indeed, the context of an offshore platform requires highly reliable solutions to overcome the difficulties of access to the system for regular maintenance and quick repairs and which must resist deterioration and degradation processes. One of the characteristics of failures that we consider is the actual conditions of use that are considered 'extreme.' These conditions depend on time and the interactions between the different causes. These are the two factors that give the degradation process its dynamic character, hence the need to develop dynamic reliability models. Our work highlights mathematical models that can explicitly manage interactions between components and process variables. These models are accompanied by numerical resolution methods that help to structure a dynamic reliability approach in a physical and probabilistic context. The application developed makes it possible to evaluate the reliability, availability, and maintainability of a floating storage and unloading platform for liquefied natural gas production.

Keywords: dynamic reliability, offshore plateform, stochastic process, uncertainties

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Authors: Yu Sing Ong

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This article explores the key issues and challenges facing private university leaders today. Universities are reculturing their operational processes, academic content and interactions with stakeholders. Many challenges centred around the need for university leaders to reculture the institutions and the redesigning of the teaching profession. It recommends a framework for university leaders to deal with the challenges they face. Only through reculturing, private universities can maintain the sustainability of its workforce and student population. The article has both theoretical and practical significance for private university leaders to follow.

Keywords: university leadership, reculturing, improvement, teacher education, motivation, private education

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

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

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

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Authors: Owonikoko Abayomi Dele

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Epilepsy is an unresolved disease that needs urgent attention. It is a brain disorder that affects over sixty-five (65) million people around the globe. Despite the availability of commercial anti-epileptic drugs, the war against this unmet condition is yet to be resolved. Most epilepsy patients are resistant to available anti-epileptic medications thus the need for affordable novel therapy against epilepsy is a necessity. Numerous phytochemicals have been reported for their potency, efficacy and safety as therapeutic agents against many diseases. This study investigated 99 isolated phytochemicals from Chasmanthera dependens and Carissa edulis against carbonic anhydrase (ii) drug target. The absorption, distribution, metabolism, excretion and toxicity (ADMET) of the isolated compounds were examined using admet SAR-2 web server while Swiss ADME was used to analyze the oral bioavailability, drug-likeness and lead-likeness properties of the selected leads. PASS web server was used to predict the biological activities of selected leads while other important physicochemical properties and interactions of the selected leads with the active site of the target after successful molecular docking simulation with the pyrx virtual screening tool were also examined. The results of these study identified seven lead compounds; C49- alpha-carissanol (-7.6 kcal/mol), C13- Catechin (-7.4 kcal/mol), C45- Salicin (-7.4 kcal/mol), C6- Bisnorargemonine (-7.3 kcal/mol), C36- Pallidine (-7.1 kcal/mol), S4- Lacosamide (-7.1 kcal/mol), and S7- Acetazolamide (-6.4 kcal/mol) for CA II (3HS4 receptor). These leads compounds are probable inhibitors of this drug target due to the observed good binding affinities and favourable interactions with the active site of the drug target, excellent ADMET profiles, PASS Properties, drug-likeness, lead-likeness and oral bioavailability properties. The identified leads have better binding energies as compared to the binding energies of the two standards. Thus, seven identified lead compounds can be developed further towards the development of new anti-epileptic medications.

Keywords: drug-likeness, phytochemicals, carbonic anhydrases, metalloeazymes, active site, ADMET

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