Search results for: molecular modelling

Authors: Mahdi Asghari Ozma, Fatemeh Aghamohammadzadeh, Mahin Ahangar Oskouee

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In late 2019, the people of the world were involved with a new infection by the coronavirus, named SARS-COV-2 (COVID-19), which disseminated around the world quickly. This infection has the ability to affect various systems of the body, including respiratory, gastrointestinal, urinary, and hematology, which can be transmitted by various body samples in different ways. To control this fast-transmitted infection by preventing its transmission to other people, rapid diagnosis is vital, which can be done by examining the patient's clinical symptoms and also using various serological, molecular, and radiological methods. Symptoms caused by COVID-19 in patients include fever, cough, sore throat, headache, fatigue, shortness of breath, loss of taste or smell, skin rash, myalgia, and conjunctivitis. These clinical features were appearing gradually in different time periods from the onset of the infection, and patients showed varied and new symptoms at different times, which show the variety of symptoms over time during the spread of the infection.

Keywords: COVID-19, diagnosis, symptom, variation, novel coronavirus

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Authors: Songul Cinaroglu

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Machine learning regression methods are recommended as an alternative to classical regression methods in the existence of variables which are difficult to model. Data for health expenditure is typically non-normal and have a heavily skewed distribution. This study aims to compare machine learning regression methods by hyperparameter tuning to predict health expenditure per capita. A multiple regression model was conducted and performance results of Lasso Regression, Random Forest Regression and Support Vector Machine Regression recorded when different hyperparameters are assigned. Lambda (λ) value for Lasso Regression, number of trees for Random Forest Regression, epsilon (ε) value for Support Vector Regression was determined as hyperparameters. Study results performed by using 'k' fold cross validation changed from 5 to 50, indicate the difference between machine learning regression results in terms of R², RMSE and MAE values that are statistically significant (p < 0.001). Study results reveal that Random Forest Regression (R² ˃ 0.7500, RMSE ≤ 0.6000 ve MAE ≤ 0.4000) outperforms other machine learning regression methods. It is highly advisable to use machine learning regression methods for modelling health expenditures.

Keywords: machine learning, lasso regression, random forest regression, support vector regression, hyperparameter tuning, health expenditure

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Authors: María José Carrero, Ana M. Borreguero, Juan F. Rodríguez, María M. Velencoso, Ángel Serrano, María Jesús Ramos

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Flame-retardants are incorporated in different materials in order to reduce the risk of fire, either by providing increased resistance to ignition, or by acting to slow down combustion and thereby delay the spread of flames. In this work, polyether polyols with fire retardant properties were synthesized due to their wide application in the polyurethanes formulation. The combustion of polyurethanes is primarily dependent on the thermal properties of the polymer, the presence of impurities and formulation residue in the polymer as well as the supply of oxygen. There are many types of flame retardants, most of them are phosphorous compounds of different nature and functionality. The addition of these compounds is the most common method for the incorporation of flame retardant properties. The employment of glycerol phosphate sodium salt as initiator for the polyol synthesis allows obtaining polyols with phosphate groups in their structure. However, some of the critical points of the use of glycerol phosphate salt are: the lower reactivity of the salt and the necessity of a solvent (dimethyl sulfoxide, DMSO). Thus, the main aim in the present work was to determine the amount of the solvent needed to get a good solubility of the initiator salt. Although the anionic polymerization mechanism of polyether formation is well known, it seems convenient to clarify the role that DMSO plays at the starting point of the polymerization process. Regarding the fact that the catalyst deprotonizes the hydroxyl groups of the initiator and as a result of this, two water molecules and glycerol phosphate alkoxide are formed. This alkoxide, together with DMSO, has to form a homogeneous mixture where the initiator (solid) and the propylene oxide (PO) are soluble enough to mutually interact. The addition rate of PO increased when the solvent/initiator ratios studied were increased, observing that it also made the initiation step shorter. Furthermore, the molecular weight of the polyol decreased when higher solvent/initiator ratios were used, what revealed that more amount of salt was activated, initiating more chains of lower length but allowing to react more phosphate molecules and to increase the percentage of phosphorous in the final polyol. However, the final phosphorous content was lower than the theoretical one because only a percentage of salt was activated. On the other hand, glycerol phosphate disodium salt was still partially insoluble in DMSO studied proportions, thus, the recovery and reuse of this part of the salt for the synthesis of new flame retardant polyols was evaluated. In the recovered salt case, the rate of addition of PO remained the same than in the commercial salt but a shorter induction period was observed, this is because the recovered salt presents a higher amount of deprotonated hydroxyl groups. Besides, according to molecular weight, polydispersity index, FT-IR spectrum and thermal stability, there were no differences between both synthesized polyols. Thus, it is possible to use the recovered glycerol phosphate disodium salt in the same way that the commercial one.

Keywords: DMSO, fire retardants, glycerol phosphate disodium salt, recovered initiator, solvent

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Authors: Vriddhi Prasad

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The paper briefly outlines the nature of contemporary Architecture Education in India and its present challenges with theoretically feasible solutions. It explores in detail the arduous position of architecture education owing to, privatization of higher education institutes in India, every changing demand of the technology driven industry and discipline, along with regional and cultural resources that should be explored academically for the enrichment of graduates. With the government's education policy of supporting privatization, a comprehensive role for the regulating body of Architecture Education becomes imperative. The paper provides key insights through empirical research into the nature of these roles and the areas which need attention in light of the problems. With the aid of critically acclaimed education model like Design Build, contextual retrofits for Indian institutes can be stressed for inclusion in the curriculum. The pairing of a private institute and public industry/research body and vice versa can lead to pro-economic and pro-social research environment. These reforms if stressed by an autonomous nationwide regulating body rather than the state will lead to uniformity and flexibility of curriculum which promotes the creation of fresh graduates who are adaptable to the changing needs.

Keywords: architecture education, building information modelling, design build, pedagogy

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Authors: Jennifer Stephens, Nichole Parker, Kristin Petrovic

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To gain a better understanding of how students enrolled in a Bachelor of Nursing (BN) program are educated, faculty members in the BN program at Athabasca University (AU) in Alberta, Canada, developed a 3-phase comprehensive curriculum review project. Phase one of this review centered around hiring an external curriculum expert to examine and analyze the current curriculum and to propose recommendations focused on identifying gaps as well as building on strengths towards meeting changing health care trends. Phase two incorporated extensive institutional document analysis as well as qualitative and quantitative data collection in reciprocated critical reflection and has yielded insights into valuable processes, challenges, and solutions inherent to the complexities of undertaking curriculum review and analysis. Results of our phase one and two analysis generated a quality improvement (QI) template that could benefit other nursing education programs engaged in curriculum review and analysis. The key processes, lessons, and insights, as well as future project phase three plans, will be presented for iterative discussion and role modelling for other institutions undergoing, or planning, content-based curriculum review and evaluation.

Keywords: curriculum, education, nursing, nursing faculty practice, quality improvement

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Authors: Ajay Kumar Rana

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Predicting human behaviour, discerning monozygotic twins or left over remnant tissues/fluids of a single human source remains a big challenge in forensic science. Recent advances in the field of DNA methylations which are broadly chemical hallmarks in response to environmental factors can certainly help to identify and discriminate various single-source DNA samples collected from the crime scenes. In this review, cytosine methylation of DNA has been methodologically discussed with its broad applications in many challenging forensic issues like body fluid identification, race/ethnicity identification, monozygotic twins dilemma, addiction or behavioural prediction, age prediction, or even authenticity of the human DNA. With the advent of next-generation sequencing techniques, blooming of DNA methylation datasets and together with standard molecular protocols, the prospect of investigating and solving the above issues and extracting the exact nature of the truth for reconstructing the crime scene events would be undoubtedly helpful in defending and solving the critical crime cases.

Keywords: DNA methylation, differentially methylated regions, human identification, forensics

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Authors: Hanan M. Hassan, Laila Abouzeid, Lamya H. Al-Wahaibi, George S. G. Shehatou, Ali A. El-Emam

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Cancer is a major public health problem and the second leading cause of death worldwide. In 2020, cancer diagnosis and treatment have been negatively affected by the coronavirus 2019 (COVID-19) pandemic. During the quarantine, because of the limited access to healthcare and avoiding exposure to COVID-19 as a contagious disease; patients of cancer suffered deferments in follow-up and treatment regimens leading to substantial worsening of disease, death, and increased healthcare costs. Thus, this study is designed to investigate the molecular mechanisms by which adamantne derivatives attenuate hepatocllular carcinoma experimentally and theoretically. There is a close association between increased resistance to anticancer drugs and defective apoptosis that considered a causative factor for oncogenesis. Cancer cells use different molecular pathways to inhibit apoptosis, BAX and Bcl-2 proteins have essential roles in the progression or inhibition of intrinsic apoptotic pathways triggered by mitochondrial dysfunction. Therefore, their balance ratio can promote the cellular apoptotic fate. In this study, the in vitro cytotoxic effects of seven synthetic adamantyl isothiorea derivatives were evaluated against five human tumor cell lines by MTT assay. Compounds 5 and 6 showed the best results, mostly against hepatocellular carcinoma (HCC). Hence, in vivo studies were performed in male Sprague-Dawley (SD) rats in which experimental hepatocellular carcinoma was induced with thioacetamide (TAA) (200 mg/kg, i.p., twice weekly) for 16 weeks. The most promising compounds, 5 and 6, were administered to treat liver cancer rats at a dose of 10 mg/kg/day for an additional two weeks, and the effects were compared with doxorubicin (DR), the anticancer drug. Hepatocellular carcinoma was evidenced by a dramatic increase in liver indices, oxidative stress markers, and immunohistochemical studies that were accompanied by a plethora of inflammatory mediators and alterations in the apoptotic cascade. Our results showed that treatment with adamantane derivatives 5 and 6 significantly suppressed fibrosis, inflammation, and other histopathological insults resulting in the diminished formation of hepatocyte tumorigenesis. Moreover, administration of the tested compounds resulted in amelioration of EGFR protein expression, upregulation of BAX, and lessening down of Bcl-2 levels that prove their role as apoptosis inducers. Also, the docking simulations performed for adamantane showed good fit and binding to the EGFR protein through hydrogen bond formation with conservative amino acids, which gives a shred of strong evidence for its hepatoprotective effect. In most analyses, the effects of compound 6 were more comparable to DR than compound 5. Our findings suggest that adamantane derivatives 5 and 6 are shown to have cytotoxic activity against HCC in vitro and in vivo, by more than one mechanism, possibly by inhibiting the TLR4-MyD88-NF-κB pathway and targeting EGFR signaling.

Keywords: adamantane, EGFR, HCC, apoptosis

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Authors: Seyed Abbas Tabatabaei, Marjan Naderan Tahan, Arman Kadkhodai

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An efficient optimization approach, called feasible gate (FG), is developed to enhance the computation efficiency and solution quality of the previously developed highway alignment optimization (HAO) model. This approach seeks to realistically represent various user preferences and environmentally sensitive areas and consider them along with geometric design constraints in the optimization process. This is done by avoiding the generation of infeasible solutions that violate various constraints and thus focusing the search on the feasible solutions. The proposed method is simple, but improves significantly the model’s computation time and solution quality. On the other, highway alignment optimization through Feasible Gates, eventuates only economic model by considering minimum design constrains includes minimum reduce of circular curves, minimum length of vertical curves and road maximum gradient. This modelling can reduce passenger comfort and road safety. In most of highway optimization models, by adding penalty function for each constraint, final result handles to satisfy minimum constraint. In this paper, we want to propose a safety-function solution by introducing gift function.

Keywords: safety, highway geometry, optimization, alignment

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Authors: Anis A. Ansari, M. Kamil

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The development of 3D printing technology has allowed the manufacturing industry to create parts with a high degree of automation, increased design freedom, and improved mechanical performance. Fused deposition modelling (FDM) is a 3D printing technique in which successive layers of thermoplastic polymer are deposited and controlled to create a three-dimensional product. In this study, process parameters such as nozzle temperature and printing speed were chosen to investigate their effects on hardness properties. 3D printed specimens were fabricated by an FDM 3D printer from Polylactic acid (PLA) polymer. After analysis, it was observed that the hardness property is much influenced by print speed and nozzle temperature parameters. Maximum hardness was achieved at higher print speed which indicates that the Shore D hardness is directly proportional to the print speed. Moreover, at higher print speed, it has no significant dependence on the nozzle temperature. Hardness is also influenced by nozzle temperature, though to a lesser extent. The hardness slightly lowers when the nozzle temperature is raised from 190 to 210 oC, but due to improved bonding between each raster, a further rise in temperature increases the hardness property.

Keywords: 3D printing, fused deposition modeling (FDM), polylactic acid (PLA), print speed, nozzle temperature, hardness property

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Authors: S. Jursová, P. Pustějovská, S. Brožová, J. Bilík

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The paper deals with possibilities of interpretation of iron ore reducibility tests. It presents a mathematical model developed at Centre ENET, VŠB–Technical University of Ostrava, Czech Republic for an evaluation of metallurgical material of blast furnace feedstock such as iron ore, sinter or pellets. According to the data from the test, the model predicts its usage in blast furnace technology and its effects on production parameters of shaft aggregate. At the beginning, the paper sums up the general concept and experience in mathematical modelling of iron ore reduction. It presents basic equation for the calculation and the main parts of the developed model. In the experimental part, there is an example of usage of the mathematical model. The paper describes the usage of data for some predictive calculation. There are presented material, method of carried test of iron ore reducibility. Then there are graphically interpreted effects of used material on carbon consumption, rate of direct reduction and the whole reduction process.

Keywords: blast furnace technology, iron ore reduction, mathematical model, prediction of iron ore reduction

Procedia PDF Downloads 674

Authors: Alaa M. Badr Eldin, Mayar M. Shahen, Mohammed S. Sedeek, Marwa I. Ezzat, Sawsan M. ElSonbaty, Muhammed A. Saad, Manal S. Afifi, Omar M. Sabry

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Using HPLC-MS/MS technique, 133 polyphenolic compounds were identified in the methanol extract of pomegranate rind (Punica granatum L.). In-vitro cytotoxic activity against breast cancer cell line MCF-7 was investigated, with an IC50 of 54 ug/ml. In-silico molecular docking using ellagic acid, gallagic acid, and Punicalagin as model compounds identified in pomegranate rind extract confirmed the intriguing anti-estrogenic action of the key polyphenolic components in pomegranate rind extract. Surprisingly, taxol showed low activity compared to pomegranate compounds as ERα antagonist and ERβ agonist. Pomegranate rind extract enhanced apoptosis of breast cancer cells through upregulation of the caspase-3 expression and downregulation of NF-κB transcription factor.

Keywords: HPLC-MS/MS, pomegranate rind, cytotoxicity, MCF-7, ER, caspase-3, NF-kB

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Authors: D. Estrella, A. Silva, R. Zapata, H. Rubio

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A total of 100 primary caregivers (mothers, fathers, grandparents) with at least one child or grandchild with a diagnosis of congenital bilateral profound deafness were assessed in order to evaluate the functionality of families with a deaf member, who was evaluated by specialists in audiology, molecular biology, genetics and psychology. After confirmation of the clinical diagnosis, DNA from the patients and parents were analyzed in search of the 35delG deletion of the GJB2 gene to determine who possessed the mutation. All primary caregivers were provided psychological support, regardless of whether or not they had the mutation, and prior and subsequent, the family APGAR test was applied. All parents, grandparents were informed of the results of the genetic analysis during the psychological intervention. The family APGAR, after psychological and genetic counseling, showed that 14% perceived their families as functional, 62% moderately functional and 24% dysfunctional. This shows the importance of psychological support in family functionality that has a direct impact on the quality of life of these families.

Keywords: deafness, psychological support, family, adaptation to disability

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Authors: Jincao Guo

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Aquaculture plays a significant role in the diet of people in many regions. However, problems such as bioaccumulation have risen with the rapidly growing industry due to a lack of control in the feeding process, which brings uncertainty to the quality of the products. The paper tackles the problem by introducing the symbiosis of the Giant Clam (Tridacna) with photosynthetic algae and Yeti Crab (Kiwaidae) with chemosynthetic bacteria in molecular and developmental details. By combing the knowledge gained from the two models and past studies, innovative ideas such as using mass selection methods to domesticate and farm those symbiotic species, as well as improvements for the current farming methods, such as introducing algae feeding, are discussed. Further studies are needed, but experiments are worth conducting since it increases the variety of choices for consumers and can potentially improve the quality and efficiency of aquaculture.

Keywords: the giant clam Tridacna, yeti crab Kiwaidae, autotroph microbes, microbial symbiosis, aquaculture, bivalves, crustaceans, mollusk, photosynthesis, chemosynthesis

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Authors: R. K. Apalowo, D. Chronopoulos, V. Thierry

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There exist a wide range of failure modes in composite structures due to the increased usage of the structures especially in aerospace industry. Moreover, temperature dependent wave response of composite and layered structures have been continuously studied, though still limited, in the last decade mainly due to the broad operating temperature range of aerospace structures. A wave finite element (WFE) and finite element (FE) based computational method is presented by which the temperature dependent wave dispersion characteristics and interaction phenomenon in composite structures can be predicted. Initially, the temperature dependent mechanical properties of the panel in the range of -100 ◦C to 150 ◦C are measured experimentally using the Thermal Mechanical Analysis (TMA). Temperature dependent wave dispersion characteristics of each waveguide of the structural system, which is discretized as a system of a number of waveguides coupled by a coupling element, is calculated using the WFE approach. The wave scattering properties, as a function of temperature, is determined by coupling the WFE wave characteristics models of the waveguides with the full FE modelling of the coupling element on which defect is included. Numerical case studies are exhibited for two waveguides coupled through a coupling element.

Keywords: finite element, temperature dependency, wave dispersion characteristics, wave finite element, wave scattering properties

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Authors: Mohammed Hasan Salahat, Stave Wade

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This paper presents an application of a “Systematic Soft Domain Driven Design Framework” as a soft systems approach to domain-driven design of information systems development. The framework combining techniques from Soft Systems Methodology (SSM), the Unified Modeling Language (UML), and an implementation pattern knows as ‘Naked Objects’. This framework have been used in action research projects that have involved the investigation and modeling of business processes using object-oriented domain models and the implementation of software systems based on those domain models. Within this framework, Soft Systems Methodology (SSM) is used as a guiding methodology to explore the problem situation and to develop the domain model using UML for the given business domain. The framework is proposed and evaluated in our previous works, and a real case study ‘Information Retrieval System for Academic Research’ is used, in this paper, to show further practice and evaluation of the framework in different business domain. We argue that there are advantages from combining and using techniques from different methodologies in this way for business domain modeling. The framework is overviewed and justified as multi-methodology using Mingers Multi-Methodology ideas.

Keywords: SSM, UML, domain-driven design, soft domain-driven design, naked objects, soft language, information retrieval, multimethodology

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Authors: Zaheer Ahmed Almani, Agha Faisal Habib Pathan, Aneel Kumar Hindu

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In this study, the effects of ground reinforcement with stiff soil-cement columns on liquefiable ground and on the shallow foundation of structure were investigated. The modelling and analysis of shallow foundation of the structure founded on the composite reinforced ground were carried out with finite difference FLAC commercial software. The results showed that stiff columns were not effective to the redistribute the shear stresses in the composite ground, thus, were not effective to reduce shear stress and shear strain on the soil between the columns. The excessive pore pressure increase which is dependent on volumetric strain (contractive) tendency of loose sand upon shearing, was not reduced to a significant level that liquefaction potential could be remediated. Thus, mechanism of performance with reduction of pore pressure and consequent liquefaction was not predicted in numerical analysis. Nonetheless, the columns were effective to resist the load of structure in compression and reduced the liquefaction-induced large settlements of structure to tolerable limits when provided adjacent and beneath the pad of shallow foundation.

Keywords: earthquake, liquefaction, mechanism, soil-cement columns

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Authors: Paduri Veerabhadram, Antoinette Lombard

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

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

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Authors: Mahfuzur Rahman

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Back-contact solar cells improve optical properties by moving all electrically conducting parts to the back of the cell. The cell's structure allows silicon solar cells to surpass the 25% efficiency barrier and interdigitated solar cells are now the most efficient. In this work, the fabrication of a light, efficient and temperature resistant interdigitated back contact (IBC) solar cell is investigated. This form of solar cell differs from a conventional solar cell in that the electrodes are located at the back of the cell, eliminating the need for grids on the top, allowing the full surface area of the cell to receive sunlight, resulting in increased efficiency. In this project, we will use SILVACO TCAD, an optoelectronic device simulator, to construct a very thin solar cell with dimensions of 100x250um in 2D Luminous. The influence of sunlight intensity and atmospheric temperature on solar cell output power is highly essential and it has been explored in this work. The cell's optimum performance with 150um bulk thickness provides 28.81% efficiency with an 87.68% fill factor rate making it very thin, flexible and resilient, providing diverse operational capabilities.

Keywords: interdigitated, shading, recombination loss, incident-plane, drift-diffusion, luminous, SILVACO

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Authors: Hongyan Chen, Megan Jobson, Andrew J. Masters, Maria Gonzalez-Miquel, Simon Halstead, Mayri Diaz de Rienzo

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Ionic liquids offer excellent advantages over conventional solvents for industrial extraction of metals from aqueous solutions, where such extraction processes bring opportunities for recovery, reuse, and recycling of valuable resources and more sustainable production pathways. Recent research on the use of ionic liquids for extraction confirms their high selectivity and low volatility, but there is relatively little focus on how their properties can be best exploited in practice. This work addresses gaps in research on process modelling and simulation, to support development, design, and optimisation of these processes, focusing on the separation of the highly similar transition metals, cobalt, and nickel. The study exploits published experimental results, as well as new experimental results, relating to the separation of Co and Ni using trihexyl (tetradecyl) phosphonium chloride. This extraction agent is attractive because it is cheaper, more stable and less toxic than fluorinated hydrophobic ionic liquids. This process modelling work concerns selection and/or development of suitable models for the physical properties, distribution coefficients, for mass transfer phenomena, of the extractor unit and of the multi-stage extraction flowsheet. The distribution coefficient model for cobalt and HCl represents an anion exchange mechanism, supported by the literature and COSMO-RS calculations. Parameters of the distribution coefficient models are estimated by fitting the model to published experimental extraction equilibrium results. The mass transfer model applies Newman’s hard sphere model. Diffusion coefficients in the aqueous phase are obtained from the literature, while diffusion coefficients in the ionic liquid phase are fitted to dynamic experimental results. The mass transfer area is calculated from the surface to mean diameter of liquid droplets of the dispersed phase, estimated from the Weber number inside the extractor. New experiments measure the interfacial tension between the aqueous and ionic phases. The empirical models for predicting the density and viscosity of solutions under different metal loadings are also fitted to new experimental data. The extractor is modelled as a continuous stirred tank reactor with mass transfer between the two phases and perfect phase separation of the outlet flows. A multistage separation flowsheet simulation is set up to replicate a published experiment and compare model predictions with the experimental results. This simulation model is implemented in gPROMS software for dynamic process simulation. The results of single stage and multi-stage flowsheet simulations are shown to be in good agreement with the published experimental results. The estimated diffusion coefficient of cobalt in the ionic liquid phase is in reasonable agreement with published data for the diffusion coefficients of various metals in this ionic liquid. A sensitivity study with this simulation model demonstrates the usefulness of the models for process design. The simulation approach has potential to be extended to account for other metals, acids, and solvents for process development, design, and optimisation of extraction processes applying ionic liquids for metals separations, although a lack of experimental data is currently limiting the accuracy of models within the whole framework. Future work will focus on process development more generally and on extractive separation of rare earths using ionic liquids.

Keywords: distribution coefficient, mass transfer, COSMO-RS, flowsheet simulation, phosphonium

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Authors: Said Yousif Khairi

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Being a developing economy, imports of capital, raw materials and manufactories goods are vital for sustainable economic growth. In 2006, Libya imported LD 8 billion (US$ 6.25 billion) which composed of mainly machinery and transport equipment (49.3%), raw material (18%), and food products and live animals (13%). This represented about 10% of GDP. Thus, it is pertinent to investigate factors affecting the amount of Libyan imports. An econometric model representing the aggregate import demand for Libya was developed and estimated using the bounds test procedure, which based on an unrestricted error correction model (UECM). The data employed for the estimation was from 1970–2010. The results of the bounds test revealed that the volume of imports and its determinants namely real income, consumer price index and exchange rate are co-integrated. The findings indicate that the demand for imports is inelastic with respect to income, index price level and The exchange rate variable in the short run is statistically significant. In the long run, the income elasticity is elastic while the price elasticity and the exchange rate remains inelastic. This indicates that imports are important elements for Libyan economic growth in the long run.

Keywords: import demand, UECM, bounds test, Libya

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Authors: Suman Paik, P. V. Durgaprasad, Bijan K. Dutta

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A study combining experimental and numerical investigation on the deformation behaviour of single crystals of copper is presented in this paper. Cylindrical samples were cut in specific orientations from high purity copper single crystal and subjected to uniaxial compression loading at quasi-static strain rate. The stress-strain curves along two different crystallographic orientations were then extracted. In order to study and compare the deformation responses, a single crystal plasticity model incorporating non-Schmid effects was developed assuming cross-slip plays an important role in orientation of the material. By making use of crystal plasticity finite element method, the model was applied to investigate the orientation dependence of the stress-strain behaviour of two crystallographic orientations. Finally, details of slip activities of deformed crystals were investigated by linking the orientation of slip lines with the theoretical traces of possible crystallographic planes. The experimentally determined active slip modes were matched with those determined by simulations.

Keywords: crystal plasticity, modelling, non-Schmid effects, finite elements, finite strain

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Authors: Tianjiao Chu, Carla Rios Luci, Christy Maksoudian, Ara Sargsian, Bella B. Manshian, Stefaan J. Soenen

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Nanomaterials have gained high interest in their use as potent anticancer agents. Apart from delivering chemotherapeutic agents in order to reduce off-target effects, molecular agents have also been widely explored. The advances in our understanding of cell biology and cell death mechanisms1 has generated a broad library of potential therapeutic targets by siRNA, mRNA, or pDNA complexes. In the present study, we explore the ability of pDNA-polyplexes to induce tumor-specific necroptosis. This results in a cascade of effects, where immunogenic cell death potentiates anti-tumor immune responses and results in an influx of dendritic cells and cytotoxic T cells, rendering the tumor more amenable to immune checkpoint inhibition. This study aims to explore whether the induction of necroptosis in a subpopulation of tumor cells can be used to potentiate immune checkpoint inhibition studies.

Keywords: nanoparticle, MLKL, necroptosis, immunotherapy

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Authors: Yuanhao Gao, Pin Lin, Kees Weijer

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In this paper, we will determine the external body force distribution with analysis of stokes fluid motion using mathematical modelling and numerical approaching. The body force distribution is regarded as the unknown variable and could be determined by the idea of optimal control theory. The Stokes flow motion and its velocity are generated by given forces in a unit square domain. A regularized objective functional is built to match the numerical result of flow velocity with the generated velocity data. So that the force distribution could be determined by minimizing the value of objective functional, which is also the difference between the numerical and experimental velocity. Then after utilizing the Lagrange multiplier method, some partial differential equations are formulated consisting the optimal control system to solve. Finite element method and conjugate gradient method are used to discretize equations and deduce the iterative expression of target body force to compute the velocity numerically and body force distribution. Programming environment FreeFEM++ supports the implementation of this model.

Keywords: optimal control model, Stokes equation, finite element method, conjugate gradient method

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Authors: Yingqian Chen, Sergei Manzhos

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Organic electrodes are a way to achieve high rate (high power) and environment-friendly batteries. We present a computational density functional theory study of Li and Na storage in tetracyanoethylene based molecular and crystalline materials. Up to five Li and Na atoms can be stored on TCNE chemisorbed on doped graphene (corresponding to ~1000 mAh/gTCNE), with binding energies stronger than cohesive energies of the Li and Na metals by 1-2 eV. TCNE has been experimentally shown to form a crystalline material with Li with stoichiometry Li-TCNE. We confirm this computationally and also predict that a similar crystal based of Na-TCNE is also stable. These crystalline materials have well defined channels for facile Li or Na ion insertion and diffusion. Specifically, Li and Na binding energies in Li-TCNE and Na-TCNE crystals are about 1.5 eV and stronger than the cohesive energy of Li and Na, respectively. TCNE immobilized on conducting graphene-based substrates and Li/Na-TCNE crystals could therefore become efficient anode materials for organic Li and Na ion batteries, with which it should also be possible to avoid reduction of common battery electrolytes.

Keywords: organic ion batteries, tetracyanoethylene, cohesive energies, electrolytes

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Authors: Debora P. Arce, Flavia J. Krsticevic, Marco R. Bertolaccini, Joaquín Ezpeleta, Estela M. Valle, Sergio D. Ponce, Elizabeth Tapia

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Small Heat Shock Proteins (sHSPs) are low molecular weight chaperones that play an important role during stress response and development in all living organisms. Fruit maturation and oxidative stress can induce sHSP synthesis both in Arabidopsis and tomato plants. RNA-Seq technology is becoming widely used in various transcriptomics studies; however, analyzing and interpreting the RNA-Seq data face serious challenges. In the present work, we de novo assembled the Solanum lycopersicum transcriptome for three different maturation stages (mature green, breaker and red ripe). Differential gene expression analysis was carried out during tomato fruit development. We identified 12 sHSPs differentially expressed that might be involved in breaker and red ripe fruit maturation. Interestingly, these sHSPs have different subcellular localization and suggest a complex regulation of the fruit maturation network process.

Keywords: sHSPs, maturation, tomato, RNA-Seq, assembly

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Authors: Long Chen

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With the proliferation of E-Learning, collaborative learning becomes more and more popular in various teaching and learning occasions. Studies over the years have proved that actively participating in classroom discussion can enhance student's learning experience, consolidating their knowledge and understanding of the class content. Collaborative learning can also allow students to share their resources and knowledge by exchanging, absorbing, and observing one another's opinions and ideas. Community Question Answering (CQA) services are particularly suitable paradigms for collaborative learning, since it is essentially an online collaborative learning platform where one can get information from multiple sources for he/her to choose from. However, current CQA services have only achieved limited success in collaborative learning due to the uncertainty of answers' quality. In this paper, we predict the quality of answers in a CQA service, i.e. Yahoo! Answers, for the use of online education and distance learning, which would enable a student to find relevant answers and potential answerers more effectively and efficiently, and thus greatly increase students' user experience in CQA services. Our experiment reveals that the quality of answers is influenced by a series of factors such as asking time, relations between users, and his/her experience in the past. We also show that by modelling user's profile with our proposed personalized features, student's satisfaction towards the provided answers could be accurately estimated.

Keywords: Community Question Answering, Collaborative Learning, Log File, Co-Training

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Authors: H. Vahdani

Abstract:

By the adsorption of polar compounds and/or the deposition of organic material, the wettability of originally water-wet reservoir rock can be altered. The degree of alteration is determined by the interaction of the oil constituents, the mineral surface, and the brine chemistry. Recently improving oil recovery by tuning wettability alteration is believed as a new recovery method. Various researchers have demonstrated that low salt water injection has a significant impact on oil recovery. It has been shown, for instance, that additional oil can be produced from reservoir rock by managing the injection water. Large wettability sensitivity has been observed, indicating that the oil/water capillary pressure profiles play a major role during low saline water injection simulation. Although the exact physics on how this alteration occurs is still a research topic; however, it has been reported that some of its effect can be captured by a relative permeability shift from an oil-wet system to a water-wet system. Modeling of low salt water injection mainly is based on the theory of wettability alteration and is hence strongly dependent on the wettability of the reservoir. In this article, combination of different wettabilities has been simulated and it is observed that the highest recoveries were from the cases were the reservoir initially was water-wet, and the lowest recoveries was from the cases were the reservoir initially was considered oil-wet. However for the cases where the reservoir initially was oil-wet, the effect of low-salinity waterflooding was the largest.

Keywords: low salt water injection, wettability alteration, modelling, relative permeability

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Authors: Les Paul Valdez, Rowena Manzarate, Joseph Carl Lunizo, Mary Thereze Mabaquiao, Mary Deo Luigi Mabunay

Abstract:

Background: Across the literature, varying definitions of successful aging can be found. As a result, several determinants have been associated with successful aging. However, there is a paucity of literature exploring the relationship between successful aging and factors such as spiritual experience, gerotranscendence, and social engagement. Objective: Thus, this study purports to ascertain the relationship between and among spiritual experience, gerotranscendence, social engagement and successful aging. Methods: The Daily Spiritual Experience Scale (DSES), Social Engagement Scale (SES), Gerotranscendence Scale Revised (GS-R) and Expectations Regarding Aging (ERA) were fielded to 349 incarcerated elderly to measure spiritual experience, social engagement, gerotranscendence and successful aging respectively. Data was analyzed using Structural Equation Modelling through AMOS 21. The hypothesized model was evaluated using the goodness of fit and parsimony indices. Results: Social engagement (β= .179, p=.128) and spiritual experience (β= .375, p=.262) contribute to successful aging through the mediating effect of gerotranscendence (β= .973, p=.718). Conclusion: Today more than ever, healthcare providers in penal institutions are challenged to ensure that incarcerated elderly are socially and spiritually engaged; and have high levels of gerotranscendence.

Keywords: elderly, Filipino, gerotranscendence, social engagement, spiritual experience, successful aging

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Authors: B. K. Kanungo, Monika Thakur, Minati Baral

Abstract:

8-hydroxyquinoline, (8HQ), experiences a renaissance due to its utility as a building block in metallosupramolecular chemistry and its versatile use of its derivatives in various fields of analytical chemistry, materials science, and pharmaceutics. It forms stable complexes with a variety of metal ions. Assembly of more than one such unit to form a polydentate chelator enhances its coordinating ability and the related properties due to the chelate effect resulting in high stability constant. Keeping in view the above, a nonadentate chelator N-[3,5-bis(8-hydroxyquinoline-2-amido)cyclohexyl]-8-hydroxyquinoline-2-carboxamide, (TACH2OX), containing a central cis,cis-1,3,5-triaminocyclohexane appended to three 8-hydroxyquinoline at 2-position through amide linkage is developed, and its solution thermodynamics, photophysical and Density Functional Theory (DFT) studies were undertaken. The synthesis of TACH2OX was carried out by condensation of cis,cis-1,3,5-triaminocyclohexane, (TACH) with 8‐hydroxyquinoline‐2‐carboxylic acid. The brown colored solid has been fully characterized through melting point, infrared, nuclear magnetic resonance, electrospray ionization mass and electronic spectroscopy. In solution, TACH2OX forms protonated complexes below pH 3.4, which consecutively deprotonates to generate trinegative ion with the rise of pH. Nine protonation constants for the ligand were obtained that ranges between 2.26 to 7.28. The interaction of the chelator with two trivalent metal ion Fe3+ and Al3+ were studied in aqueous solution at 298 K. The metal-ligand formation constants (ML) obtained by potentiometric and spectrophotometric method agree with each other. The protonated and hydrolyzed species were also detected in the system. The in-silico studies of the ligand, as well as the complexes including their protonated and deprotonated species assessed by density functional theory technique, gave an accurate correlation with each observed properties such as the protonation constants, stability constants, infra-red, nmr, electronic absorption and emission spectral bands. The nature of electronic and emission spectral bands in terms of number and type were ascertained from time-dependent density functional theory study and the natural transition orbitals (NTO). The global reactivity indices parameters were used for comparison of the reactivity of the ligand and the complex molecules. The natural bonding orbital (NBO) analysis could successfully describe the structure and bonding of the metal-ligand complexes specifying the percentage of contribution in atomic orbitals in the creation of molecular orbitals. The obtained high value of metal-ligand formation constants indicates that the newly synthesized chelator is a very powerful synthetic chelator. The minimum energy molecular modeling structure of the ligand suggests that the ligand, TACH2OX, in a tripodal fashion firmly coordinates to the metal ion as hexa-coordinated chelate displaying distorted octahedral geometry by binding through three sets of N, O- donor atoms, present in each pendant arm of the central tris-cyclohexaneamine tripod.

Keywords: complexes, DFT, formation constant, TACH2OX

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Authors: Amir Jalalian-Khakshour, T. N. Croft

Abstract:

Vertical Axis Wind Turbine (VAWT) systems are becoming increasingly popular as they have a number of advantages over traditional wind turbines. The advantages are reliability, ease of transportation and manufacturing. These attributes could make these technologies useful in developing economies. The performance characteristics of a VAWT are different from a horizontal axis wind turbine, which can be attributed to the low tip speed ratio operation. To unlock the potential of these VAWT systems, the operational behaviour in a number of system topologies and environmental conditions needs to be understood. In this study, a non-linear dynamic simulation method was developed in Matlab and validated against in field data of a large scale, 8-meter rotor diameter prototype. This simulation method has been utilised to determine the performance characteristics of a number of control methods and system topologies. The motivation for this research was to develop a simulation method which accurately captures the operating behaviour and is computationally inexpensive. The model was used to evaluate the performance through parametric studies and optimisation techniques. The study gave useful insights into the applications and energy generation potential of this technology.

Keywords: power generation, renewable energy, rotordynamics, wind energy

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