Search results for: molecular docking simulations

Authors: Ashish Kumar Pathak, Ritika Sharma, Vishal Nath, Sudhir Pratap Singh, Rakesh Tuli

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Litchi is a sub-tropical fruit crop with genotypes bearing delicious juicy fruits with variable seed size (bold to rudimentary size). Small seed size is a desirable trait in litchi, as it increases consumer acceptance and fruit processing. The biochemical activities in mid- stage ovules (e.g. 16, 20, 24 and 28 days after anthesis) determine the fate of seed and fruit development in litchi. Comprehensive ovule-specific transcriptome analysis was performed in two litchi genotypes with contrasting seed size to gain molecular insight on determinants of seed fates in litchi fruits. The transcriptomic data was de-novo assembled in 1,39,608 trinity transcripts, out of which 6,325 trinity transcripts were differentially expressed between the two contrasting genotypes. Differential transcriptional pattern was found among ovule development stages in contrasting litchi genotypes. The putative genes for salicylic acid, jasmonic acid and brassinosteroid pathway were down-regulated in ovules of small-seeded litchi. Embryogenesis, cell expansion, seed size and stress related trinity transcripts exhibited altered expression in small-seeded genotype. The putative regulators of seed maturation and seed storage were down-regulated in small-seed genotype.

Keywords: Litchi, seed, transcriptome, defence

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Authors: Kesavan Markkandan, Ha Young Park, Seung-Il Yoo, Sin-Gi Park, Junhyung Park

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For genetic identification of crop cultivars, insertions/deletions (InDel) markers have been preferred currently because they are easy to use, PCR based, co-dominant and relatively abundant. However, new InDels need to be developed for genetic studies of new varieties due to the difference of allele frequencies in InDels among the population groups. These new varieties are evolved with low levels of genetic diversity in specific genome loci with high recombination rate. In this study, we described soybean barcode system approach based on InDel makers, each of which is specific to a variation block (VB), where the genomes split by all assumed recombination sites. Firstly, VBs in crop cultivars were mined for transferability to VB-specific InDel markers. Secondly, putative InDels in the VB regions were identified for the development of barcode system by analyzing particular cultivar’s whole genome data. Thirdly, common VB-specific InDels from all cultivars were selected by gel electrophoresis, which were converted as 2D barcode types according to comparing amplicon polymorphisms in the five cultivars to the reference cultivar. Finally, the polymorphism of the selected markers was assessed with other cultivars, and the barcode system that allows a clear distinction among those cultivars is described. The same approach can be applicable for other commercial crops. Hence, VB-based genetic identification not only minimize the molecular markers but also useful for assessing cultivars and for marker-assisted breeding in other crop species.

Keywords: variation block, polymorphism, InDel marker, genetic identification

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Authors: Leyla Noroozbabaee, David Nickerson

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We introduce a modular, consistent, reusable bond graph model of the renal nephron’s proximal convoluted tubule (PCT), which can reproduce biological behaviour. In this work, we focus on ion and volume transport in the proximal convoluted tubule of the renal nephron. Modelling complex systems requires complex modelling problems to be broken down into manageable pieces. This can be enabled by developing models of subsystems that are subsequently coupled hierarchically. Because they are based on a graph structure. In the current work, we define two modular subsystems: the resistive module representing the membrane and the capacitive module representing solution compartments. Each module is analyzed based on thermodynamic processes, and all the subsystems are reintegrated into circuit theory in network thermodynamics. The epithelial transport system we introduce in the current study consists of five transport membranes and four solution compartments. Coupled dissipations in the system occur in the membrane subsystems and coupled free-energy increasing, or decreasing processes appear in solution compartment subsystems. These structural subsystems also consist of elementary thermodynamic processes: dissipations, free-energy change, and power conversions. We provide free and open access to the Python implementation to ensure our model is accessible, enabling the reader to explore the model through setting their simulations and reproducibility tests.

Keywords: Bond Graph, Epithelial Transport, Water Transport, Mathematical Modeling

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Authors: Chen-Fu Wang, Lin-Ya Kung

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For traditional painting materials, the artisan used to combine the pigments with different binders to create colors. As time goes by, the materials used for painting evolved from natural to chemical materials. The vast variety of ingredients used in chemical materials has complicated restoration work; it makes conservation work more difficult. Conservation work also becomes harder when the materials cannot be easily identified; therefore, it is essential that we take a more scientific approach to assist in conservation work. Paintings materials are high molecular weight polymer, and their analysis is very complicated as well other contamination such as smoke and dirt can also interfere with the analysis of the material. The current methods of composition analysis of painting materials include Fourier transform infrared spectroscopy (FT-IR), mass spectrometer, Raman spectroscopy, X-ray diffraction spectroscopy (XRD), each of which has its own limitation. In this study, FT-IR was used to analyze the components of the paint coating. We have taken the most commonly seen materials as samples and deteriorated it. The aged information was then used for the database to exam the temple painting materials. By observing the FT-IR changes over time, we can tell all of the painting materials will be deteriorated by the UV light, but only the speed of its degradation had some difference. From the deterioration experiment, the acrylic resin resists better than the others. After collecting the painting materials aging information on FT-IR, we performed some test on the paintings on the temples. It was found that most of the artisan used tune-oil for painting materials, and some other paintings used chemical materials. This method is now working successfully on identifying the painting materials. However, the method is destructive and high cost. In the future, we will work on the how to know the painting materials more efficiently.

Keywords: temple painting, painting material, conservation, FT-IR

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Authors: S. M. Anisuzzaman, Sariah Abang, Awang Bono, D. Krishnaiah, N. M. Ismail, G. B. Sandrison

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Wax and asphaltene are high molecular weighted compounds that contribute to the stability of crude oil at a dispersed state. Transportation of crude oil along pipelines from the oil rig to the refineries causes fluctuation of temperature which will lead to the coagulation of wax and flocculation of asphaltenes. This paper focuses on the prevention of wax and asphaltene precipitate deposition on the inner surface of the pipelines by using a wax inhibitor and an asphaltene dispersant. The novelty of this prevention method is the combination of three substances; a wax inhibitor dissolved in a wax inhibitor solvent and an asphaltene solvent, namely, ethylene-vinyl acetate (EVA) copolymer dissolved in methylcyclohexane (MCH) and toluene (TOL) to inhibit the precipitation and deposition of wax and asphaltene. The objective of this paper was to optimize the percentage composition of each component in this inhibitor which can maximize the viscosity reduction of crude oil. The optimization was divided into two stages which are the laboratory experimental stage in which the viscosity of crude oil samples containing inhibitor of different component compositions is tested at decreasing temperatures and the data optimization stage using response surface methodology (RSM) to design an optimizing model. The results of experiment proved that the combination of 50% EVA + 25% MCH + 25% TOL gave a maximum viscosity reduction of 67% while the RSM model proved that the combination of 57% EVA + 20.5% MCH + 22.5% TOL gave a maximum viscosity reduction of up to 61%.

Keywords: asphaltene, ethylene-vinyl acetate, methylcyclohexane, toluene, wax

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Authors: Abdullah Mohammad, Abdullah Alshemali, Esmaeil Alsaleh

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The chemical composition of desalinated water is modified to make it more acceptable to the end-user. Sometimes, this modification is approached by mixing with brackish water that is known to contain a variety of minerals. Expectedly, besides minerals, brackish water indigenous bacterial communities access the final mixture hence reaching the end consumer. The current project examined the safety of using brackish water as an ingredient in potable water. Pseudomonas aeruginosa strains were detected in potable and brackish water samples collected from storage facilities in residential areas as well as from main water distribution and storage tanks. The application of molecular and biochemical fingerprinting methods, including phylogeny, RFLP (restriction fragment length polymorphism), MLST (multilocus sequence typing) and substrate specificity testing, suggested that the potable water P. aeruginosa strains were most probably originated from brackish water. Additionally, all the sixty-four isolates showed multi-drug resistance (MDR) phenotype and harboured the three genes responsible for biofilm formation. These virulence factors represent serious health hazards compelling the scientific community to revise the WHO (World Health Organization) and USEP (US Environmental Protection Agency) A potable water quality guidelines, particularly those related to the types of bacterial genera that evade the current water quality guidelines.

Keywords: potable water, brackish water, pseudomonas aeroginosa, multidrug resistance

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Authors: Devesh Motwani, Amey Kashyap

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Interest in cost effective drilling has increased substantially in the past years. Economics associated with drilling fluids is needed to be considered seriously for lesser cost per foot in planning and drilling of a wellbore and the various environmental concerns imposed by international communities related with the constituents of the drilling fluid. Viscofier such as Guar Gum is a high molecular weight polysaccharide from Guar plants, is used to increase viscosity in water-based and brine-based drilling fluids thus enabling more efficient cleaning of the bore. Other applications of this Viscofier are to reduce fluid loss by giving a better colloidal solution, decrease fluid friction and so minimising power requirements and used in hydraulic fracturing to increase the recovery of oil and gas. Guar gum is also used as a surfactant, synthetic polymer and defoamer. This paper presents experimental results to verifying the properties of guar gum as a viscofier and filtrate retainer as well as observing the impact of different quantities of guar gum and Carboxymethyl cellulose (CMC) in a standard sample of water based bentonite mud solution. This is in attempt to make a drilling fluid which contains half of the quantity of drilling mud used and yet is equally viscous to the standardised mud sample. Thus we can see that mud economics will be greatly affected by this approach. However guar gum is thermally stable till 60-65°C thus limited to be used in drilling shallow wells and for a wider thermal range, suitable chrome free additives are required.

Keywords: economics, guargum, viscofier, CMC, thermal stability

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Authors: Jason R. King, Hugh H. T. Liu

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This research presents simulation and experimental work in the visual servoing of a quadrotor Unmanned Aerial Vehicle (UAV) to stabilize overtop of a moving target. Most previous work in the field assumes static or slow-moving, unpredictable targets. In this experiment, the target is assumed to be a friendly ground robot moving freely on a horizontal plane, which shares information with the UAV. This information includes velocity and acceleration information of the ground target to aid the quadrotor in its tracking task. The quadrotor is assumed to have a downward-facing camera which is fixed to the frame of the quadrotor. Only onboard sensing for the quadrotor is utilized for the experiment, with a VICON motion capture system in place used only to measure ground truth and evaluate the performance of the controller. The experimental platform consists of an ArDrone 2.0 and a Create Roomba, communicating using Robot Operating System (ROS). The addition of the target’s information is demonstrated to help the quadrotor in its tracking task using simulations of the dynamic model of a quadrotor in Matlab Simulink. A nested PID control loop is utilized for inner-loop control the quadrotor, similar to previous works at the Flight Systems and Controls Laboratory (FSC) at the University of Toronto Institute for Aerospace Studies (UTIAS). Experiments are performed with ground truth provided by an indoor motion capture system, and the results are analyzed. It is demonstrated that a velocity controller which incorporates the additional information is able to perform better than the controllers which do not have access to the target’s information.

Keywords: quadrotor, target tracking, unmanned aerial vehicle, UAV, UAS, visual servoing

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Authors: Yina A. Cifuentes Triana, Andrés M. Pinzón Velásco, Marío E. Velásquez Lozano

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In this work the sequencing and genome characterization of a natural isolate of Saccharomyces cerevisiae yeast (strain 202-3), identified with potential for the production of second generation ethanol from sugarcane bagasse hydrolysates is presented. This strain was selected because its capability to consume xylose during the fermentation of sugarcane bagasse hydrolysates, taking into account that many strains of S. cerevisiae are incapable of processing this sugar. This advantage and other prominent positive aspects during fermentation profiles evaluated in bagasse hydrolysates made the strain 202-3 a candidate strain to improve the production of second-generation ethanol, which was proposed as a first step to study the strain at the genomic level. The molecular characterization was carried out by genome sequencing with the Illumina HiSeq 2000 platform paired end; the assembly was performed with different programs, finally choosing the assembler ABYSS with kmer 89. Gene prediction was developed with the approach of hidden Markov models with Augustus. The genes identified were scored based on similarity with public databases of nucleotide and protein. Records were organized from ontological functions at different hierarchical levels, which identified central metabolic functions and roles of the S. cerevisiae strain 202-3, highlighting the presence of four possible new proteins, two of them probably associated with the positive consumption of xylose.

Keywords: cellulosic ethanol, Saccharomyces cerevisiae, genome sequencing, xylose consumption

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Authors: Stephen Eyije Abechi, Casimir Emmanuel Gimba, Zaharaddeen Nasiru Garba, Sani Shamsudeen, David Ebuka Authur

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The mechanisms of corrosion inhibition of mild steel in acid medium using Acalypha chamaedrifolia leaves extract as potential green inhibitor were investigated. Gravimetric (weight loss) technique was used for the corrosion studies. Mild steel coupons of 2cm × 1cm × 0.27 cm dimensions were exposed for varying durations of between 24 to 120 hours, in 1M HCl medium containing a varying concentrations of the leaves extract (0.25g/L, - 1.25g/L). The results show that corrosion rates dropped from a value of 0.49 mgcm-2hr-1 for the uninhibited medium to a value of 0.15 mgcm-2hr-1 for the inhibited medium of 1M HCl in 0.25 g/l of the extract. Values of corrosion inhibition efficiencies of 70.38-85.11% were observed as the concentration of the inhibitor were increased from 0.25g/L, - 1.25g/L. Corrosion Inhibition was found to increase with increase in immersion time and temperature. The magnitude of the Ea indicates that the interaction between the metal surface and the inhibitor was chemisorptions. The Adsorption process fit into the Langmuir isotherm model with a correlation coefficient of 0.97. Evidence from molecular dynamics model shows that Methyl stearate (Line 5) and (3Z, 13Z)-2-methyloctadeca-3,13-dien-1-ol (line 11) were found to have the highest binding energy of -197.69 ± 3.12 and-194.56 ± 10.04 in kcal/mol respectively. The binding energy of these compounds indicates that they would be a very good corrosion inhibitor for mild steel and other Fe related materials.

Keywords: binding energy, corrosion, inhibitor, Langmuir isotherm, mild steel.

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Authors: Samantha Shallop, Hakinya Karra, Tytus Bernas, Gladys Shaw, Gretchen Neigh, Jeffrey Dupree, Mathula Thangarajh

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Abnormal neuronal homeostasis is considered a structural correlate of cognitive deficits in Duchenne Muscular Dystrophy. Neurons are highly polarized cells with multiple dendrites but a single axon. Trafficking of cellular organelles are highly regulated, with the cargo in the somatodendritic region of the neuron not permitted to enter the axonal compartment. We investigated the molecular mechanisms that regular organelle trafficking in neurons using a multimodal approach, including high-resolution structural illumination, proteomics, immunohistochemistry, and computational modeling. We investigated the expression of ankyrin-G, the master regulator controlling neuronal polarity. The expression of ankyrin G and the morphology of the axon initial segment was profoundly abnormal in the CA1 hippocampal neurons in the mdx52 animal model of DMD. Ankyrin-G colocalized with kinesin KIF5a, the anterograde protein transporter, with higher levels in older mdx52 mice than younger mdx52 mice. These results suggest that the functional trafficking from the somatodendritic compartment is abnormal. Our data suggests that dystrophin deficiency compromised neuronal homeostasis via ankyrin-G-based mechanisms.

Keywords: neurons, axonal transport, duchenne muscular dystrophy, organelle transport

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Authors: Youssef A. Yakoub, Ramy M. Shaaban

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Covid-19 has changed and affected the whole world dramatically in a new way that the entire world, even scientists, have not imagined before. The educational institutions around the world have been fighting since Covid-19 hit the world last December to keep the educational process unchanged for all students. E-learning was a must for almost all US universities during the pandemic. It was specifically more challenging to use eLearning instead of regular classes among students who take practical education. The aim of this study is to examine the perception of STEM students towards using eLearning instead of traditional methods during their practical study. Focus groups of STEM students studying at a western Pennsylavian, mid-size university were interviewed. Semi-structured interviews were designed to get an insight on students’ perception towards the alternative educational methods they used in the past seven months. Using convenient sampling, four students were chosen from different STEM fields: science of physics, technology, electrical engineering, and mathematics. The interview was primarily about the extent to which these students were satisfied, and their educational needs were met through distance education during the pandemic. The interviewed students were generally able to do a satisfactory performance during their virtual classes, but they were not satisfied enough with the learning methods. The main challenges they faced included the inability to have real practical experience, insufficient materials posted by the faculty, and some technical problems associated with their study. However, they reported they were satisfied with the simulation programs they had. They reported these simulations provided them with a good alternative to their traditional practical education. In conclusion, this study highlighted the challenges students face during the pandemic. It also highlighted the various learning tools students see as good alternatives to their traditional education.

Keywords: eLearning, STEM education, COVID-19 crisis, online practical training

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Authors: Raphael de Oliveira Garcia, Samuel Rocha de Oliveira

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We have developed a new computer program in Fortran 90, in order to obtain numerical solutions of a system of Relativistic Magnetohydrodynamics partial differential equations with predetermined gravitation (GRMHD), capable of simulating the formation of relativistic jets from the accretion disk of matter up to his ejection. Initially we carried out a study on numerical methods of unidimensional Finite Volume, namely Lax-Friedrichs, Lax-Wendroff, Nessyahu-Tadmor method and Godunov methods dependent on Riemann problems, applied to equations Euler in order to verify their main features and make comparisons among those methods. It was then implemented the method of Finite Volume Centered of Nessyahu-Tadmor, a numerical schemes that has a formulation free and without dimensional separation of Riemann problem solvers, even in two or more spatial dimensions, at this point, already applied in equations GRMHD. Finally, the Nessyahu-Tadmor method was possible to obtain stable numerical solutions - without spurious oscillations or excessive dissipation - from the magnetized accretion disk process in rotation with respect to a central black hole (BH) Schwarzschild and immersed in a magnetosphere, for the ejection of matter in the form of jet over a distance of fourteen times the radius of the BH, a record in terms of astrophysical simulation of this kind. Also in our simulations, we managed to get substructures jets. A great advantage obtained was that, with the our code, we got simulate GRMHD equations in a simple personal computer.

Keywords: finite volume methods, central schemes, fortran 90, relativistic astrophysics, jet

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Authors: Melliti Rihab, Zaeid Sonia, Khechine Wiem, Daldoul Amira

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Introduction: Lung cancer is the leading cause of cancer death. Its incidence is increasing, and its prognosis remains pejorative. We present the clinical, pathological, and therapeutic characteristics of bronchopulmonary cancer (BPC) in Tunisia. Methods: Retrospective study including patients followed in the oncology department of the University Hospital of Monastir between April 2014 and December 2021 suffering from lung cancer. Results: These are 117 patients, including 86.3% men and 13.7% women (sex ratio 6.3). The average age was 64 years ± 9 (37-83), with 95.7% being over 50 years old. Patients were smokers in 82% of cases. The clinical signs were dominated by chest pain (27.5%) and dyspnea in 21.1% of cases. In 6 patients, an episode of COVID-19 infection revealed the diagnosis. Half of the patients had a PS between 0 and 1. Small cell lung cancer was present in 18 patients (15.4%). The majority of non small cell lung cancer was of the adenocarcinoma type (68.7%). The diagnosis was late (stage IV) in 62.4% of cases. BPC was metastatic to bone (52%), contralateral lung (25.9%), and brain (27.3%). Patients were oligometastatic in 26% of cases. Surgery and radiotherapy were performed respectively in 14.5% and 23.1% of cases. Three-quarters of the patients had had nutrition (75.2%). The ROS1 mutation was present in 1 patient. PDL-1 expression was >40% in 2 patients. Survival was mean eight months ± 7.4. Conclusion: Lung cancer is diagnosed at a late stage in Tunisia. The lack of molecular study for non-small cell PBC and the lack of marketing authorization for tyrosine kinase inhibitors in Tunisia make the management incomplete.

Keywords: SCLC, NCSLC, ROS1, PDL1

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Authors: Yen-Ni Teng, Hsing-Yi Chen, Hsien-An Pan, Yung-Ming Lin, Hany A. Omar, Jui-Hsiang Hung

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Leucine-rich repeats and WD repeat domain containing 1 (LRWD1) is highly expressed in the testes of healthy males. On the other hand, LRWD1 is significantly down-regulated in the testicular tissues of patients with severe spermatogenic defects. In our study, the downregulation of LRWD1 expression by shRNA caused a significant reduction of cell growth and mitosis and a noteworthy increase in the cell microtubule atrophy rate. Here, we used EMBOSS CpG plot analysis to explore the promoter region of LRWD1 gene. We found that CpG islands are located between positions -253 to +5 nucleotides upstream from the LRWD1 transcription start site. Luciferase reporter assay revealed that the hypermethylation of the LRWD1 promoter reduced the transcription activity in cells. In addition, quantitative methylation-specific PCR and immunostaining showed that the methylation inhibitor, 5-Aza-2'-deoxycytidine, increased LRWD1 promoter activity, LRWD1 mRNA, protein expression and cell viability. Whereas, the methylation activator, S-adenosylmethionine, caused opposite effects. The overexpression of p53 and Nrf2 in NT2/D1 cells increased LRWD1 promoter activity while 5-fluorodeoxyuridine decreased it. In conclusion, this study highlights evidence that the methylation status of LRWD1 promoter is associated with LRWD1 expression. Since the expression level of LRWD1 plays an important role in spermatogenesis, the methylation status of LRWD1 may serve as a novel molecular diagnostic or therapeutic approach in male's infertility.

Keywords: LRWD1, DNA methylation, p53, Nrf2

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Authors: Hedi Dghim, Ahmed El-Naggar, Istvan Erlich

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Power electronic converters are being introduced in low voltage (LV) grids at an increasingly rapid rate due to the growing adoption of power electronic-based home appliances in residential grid. Photovoltaic (PV) systems are considered one of the potential installed renewable energy sources in distribution power systems. This trend has led to high distortion in the supply voltage which consequently produces harmonic currents in the network and causes an inherent voltage unbalance. In order to investigate the effect of harmonic distortions, a case study of a typical LV grid configuration with high penetration of 3-phase and 1-phase rooftop mounted PV from southern Germany was first considered. Electromagnetic transient (EMT) simulations were then carried out under the MATLAB/Simulink environment which contain detailed models for power electronic-based loads, ohmic-based loads as well as 1- and 3-phase PV. Note that, the switching patterns of the power electronic circuits were considered in this study. Measurements were eventually performed to analyze the distortion levels when PV operating under different solar irradiance. The characteristics of the load-side harmonic impedances were analyzed, and their harmonic contributions were evaluated for different distortion levels. The effect of the high penetration of PV on the harmonic distortion of both positive and negative sequences was also investigated. The simulation results are presented based on case studies. The current distortion levels are in agreement with relevant standards, otherwise the Total Harmonic Distortion (THD) increases under low PV power generation due to its inverse relation with the fundamental current.

Keywords: harmonic distortion analysis, power quality, PV systems, residential distribution system

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Authors: Nwadike Emmanuel Chinagoron, Achebe Chukwunonso, Ezeliora Chukwuemeka Daniel, Azaka Onyemazuwa Andrew

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In this research work, the process of biodiesel production in a pilot plant was studied using cow tallow as raw material, methanol as the solvent and potassium hydroxide as catalysts. The biodiesel quality was determined by characterization. The tallow used in the production had a molecular weight of 860g. Its oil had a density value of 0.8g/ml, iodine value of 63.45, viscosity at 300C was 9.83pas, acid value was 1.96, free fatty acid (FFA) of 0.98%, saponification value of 82.75mleq/kg, specific gravity of 0.898, flash point of 1100C, cloud point of 950C and Calorific value also called Higher Heating Value (HHV) of 38.365MJ/Kg. The produced biodiesel had a density of 0.82g/ml, iodine value of 126.9, viscosity of 4.32pas at 300C, acid value of 0.561, FFA of 0.2805%, saponification value of 137.45 mleq/kg.Flash point, cloud point and centane number of the biodiesel produced are 1390C, 980C and 57.5 respectively, with fat content, protein content, ash content, moisture content, fiber content and carbohydrate content values of 10%, 2.8%, 5%, 5%, 20%, and 37.2% respectively. The biodiesel higher heating values (calorific values) when estimated from viscosity, density and flash points were 41.4MJ/Kg, 63.8MJ/Kg, and 34.6MJ/Kg respectively. The biodiesel was blended with conventional diesel. The blend B-10 had values of 1320C and 960C for flash and cloud points, with Calorific value (or HHV) of 34.6 MJ/Kg (when estimated from its Flash point) and fat content, protein content, ash content, moisture content, fiber content and carbohydrate content values of 5%, 2.1%,10%, 5%, 15%, and 62.9% respectively.

Keywords: biodiesel, characterization, cow-tallow, cetane rating

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Authors: Reza Ferdousi, Reza Safdari, Yadollah Omidi

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Drug-drug interactions (DDIs) are main cause of the adverse drug reactions and nature of the functional and molecular complexity of drugs behavior in human body make them hard to prevent and treat. With the aid of new technologies derived from mathematical and computational science the DDIs problems can be addressed with minimum cost and efforts. Market basket analysis is known as powerful method to identify co-occurrence of thing to discover patterns and frequency of the elements. In this research, we used market basket analysis to identify important bio-elements in DDIs occurrence. For this, we collected all known DDIs from DrugBank. The obtained data were analyzed by market basket analysis method. We investigated all drug-enzyme, drug-carrier, drug-transporter and drug-target associations. To determine the importance of the extracted bio-elements, extracted rules were evaluated in terms of confidence and support. Market basket analysis of the over 45,000 known DDIs reveals more than 300 important rules that can be used to identify DDIs, CYP 450 family were the most frequent shared bio-elements. We applied extracted rules over 2,000,000 unknown drug pairs that lead to discovery of more than 200,000 potential DDIs. Analysis of the underlying reason behind the DDI phenomena can help to predict and prevent DDI occurrence. Ranking of the extracted rules based on strangeness of them can be a supportive tool to predict the outcome of an unknown DDI.

Keywords: drug-drug interaction, market basket analysis, rule discovery, important bio-elements

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Authors: Adinarayana Gorajana, Venkata Srikanth Meka, Sanjay Garg, Lim Sue May

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This study was designed to evaluate and enhance the solubility of poorly soluble drug, docetaxel through solid dispersion (SD) technique prepared using freeze drying method. Docetaxel solid dispersions were formulated with Soluplus in different weight ratios. Freeze drying method was used to prepare the solid dispersions. Solubility of the solid dispersions were evaluated respectively and the optimized of drug-solubilizers ratio systems were characterized with different analytical methods like Differential scanning calorimeter (DSC), Scanning electron microscopy (SEM) and Fourier transform infrared spectroscopy (FTIR) to confirm the formation of complexes between drug and solubilizers. The solubility data revealed an overall improvement in solubility for all SD formulations. The ternary combination 1:5:2 gave the highest increase in solubility that is approximately 3 folds from the pure drug, suggesting the optimum drug-solubilizers ratio system. This data corresponds with the DSC and SEM analyses, which demonstrates presence of drug in amorphous state and the dispersion in the solubilizers in molecular level. The solubility of the poorly soluble drug, docetaxel was enhanced through preparation of solid dispersion formulations employing freeze drying method. Solid dispersion with multiple carrier system shows better solubility compared to single carrier system.

Keywords: docetaxel, freeze drying, soluplus, solid dispersion technique

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Authors: Eleni Stefania Kalapoda

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Recurring heat waves due to the global climate change emergency pose continuous risks to human health and urban resources. Local and state decision-makers incorporate Heat Vulnerability Indices (HVIs) to quantify and map the relative impact on human health in emergencies. These maps enable government officials to identify the highest-risk districts and to concentrate emergency planning efforts and available resources accordingly (e.g., to reevaluate the location and the number of heat-relief centers). Even though the framework of conducting an HVI is unique per municipality, its accuracy in assessing the heat risk is limited. To resolve this issue, varied housing-related metrics should be included. This paper quantifies and classifies NYC’s single detached housing typology within high-vulnerable NYC districts using detailed energy simulations and post-processing calculations. The results show that the variation in indoor heat risk depends significantly on the dwelling’s design/operation characteristics, concluding that low-ventilated dwellings are the most vulnerable ones. Also, it confirmed that when building-level determinants of exposure are excluded from the assessment, HVI fails to capture important components of heat vulnerability. Lastly, the overall vulnerability ratio of the housing units was calculated between 0.11 to 1.6 indoor heat degrees in terms of ventilation and shading capacity, insulation degree, and other building attributes.

Keywords: heat vulnerability index, energy efficiency, urban heat, resiliency to heat, climate adaptation, climate mitigation, building energy

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Authors: Mouhamadou Diop, Mohamed I. Hassan

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Molten metallic flow in metallurgical plant is highly turbulent and presents a complex coupling with heat transfer, phase transfer, chemical reaction, momentum transport, etc. Molten silicon flow has significant effect in directional solidification of multicrystalline silicon by affecting the temperature field and the emerging crystallization interface as well as the transport of species and impurities during casting process. Owing to the complexity and limits of reliable measuring techniques, computational models of fluid flow are useful tools to study and quantify these problems. The overall objective of this study is to investigate the potential of a traveling magnetic field for an efficient operating control of the molten metal flow. A multidimensional numerical model will be developed for the calculations of Lorentz force, molten metal flow, and the related phenomenon. The numerical model is implemented in a laboratory-scale silicon crystallization furnace. This study presents the potential of traveling magnetic field approach for an efficient operating control of the molten flow. A numerical model will be used to study the effects of magnetic force applied on the molten flow, and their interdependencies. In this paper, coupled and decoupled, steady and unsteady models of molten flow and crystallization interface will be compared. This study will allow us to retrieve the optimal traveling magnetic field parameter range for crystallization furnaces and the optimal numerical simulations strategy for industrial application.

Keywords: multidimensional, numerical simulation, solidification, multicrystalline, traveling magnetic field

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Authors: Xin Chen

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It has been widely observed that marine food webs have significantly larger predator–prey body-size ratios compared with their terrestrial counterparts. A number of hypotheses have been proposed to account for such difference on the basis of primary productivity, trophic structure, biophysics, bioenergetics, habitat features, energy efficiency, etc. In this study, an alternative explanation is suggested based on the difference in the spatial dimensions of foraging arenas: terrestrial animals primarily forage in two dimensional arenas, while marine animals mostly forage in three dimensional arenas. Using 2-dimensional and 3-dimensional random walk simulations, it is shown that marine predators with 3-dimensional foraging would normally have a greater foraging efficiency than terrestrial predators with 2-dimensional foraging. Marine prey with 3-dimensional dispersion usually has greater swarms or aggregations than terrestrial prey with 2-dimensional dispersion, which again favours a greater predator foraging efficiency in marine animals. As an analytical tool, a Lotka-Volterra based adaptive dynamical model is developed with the predator-prey ratio embedded as an adaptive variable. The model predicts that high predator foraging efficiency and high prey conversion rate will dynamically lead to the evolution of a greater predator-prey ratio. Therefore, marine food webs with 3-dimensional foraging space, which generally have higher predator foraging efficiency, will evolve a greater predator-prey ratio than terrestrial food webs.

Keywords: predator-prey, body size, lotka-volterra, random walk, foraging efficiency

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Authors: Vinicius Buccelli Ribeiro, Maria Teresa Destro, Mariza Landgraf

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Bacteriophages are one of the most abundant replicating entities on Earth and can be found everywhere in which their hosts live and there are reports regarding isolation from different niches such as soil and foods. Since studies are moving forward with regard to biotechnology area, different research projects are being performed focusing on the phage technology and its use by the food industry. This study aimed to evaluate a cocktail (LP501) of phages isolated in Brazil for its lytic potential against Listeria monocytogenes. Three bacteriophages (LP05, LP12 and LP20) were isolated from soil samples and all of them showed 100% lysis against a panel of 10 L. monocytogenes strains representing different serotypes of this pathogen. A mix of L. monocytogenes 1/2a and 4b were inoculated in soft cheeses (approximately 105 cfu/cm2) with the phage cocktail added thereafter (1 x 109 PFU/cm2). Samples were analyzed immediately and then stored at 10°C for ten days. At 30 min post-infection, the cocktail reduced L. monocytogenes counts approximately 1.5 logs, compared to controls without bacteriophage. The treatment produced a statistically significant decrease in the counts of viable cells (p < 0.05) and in all assays performed we observed a decrease of up to 4 logs of L. monocytogenes. This study will make available to the international community behavioral and molecular data regarding bacteriophages present in soil samples in Brazil. Furthermore, there is the possibility to apply this new cocktail of phages in different food products to combat L. monocytogenes.

Keywords: bacteriophages, biocontrol, listeria monocytogenes, soft cheese

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Authors: Brian Wartell, Michel Boufadel

Abstract:

Contaminants such as polycyclic aromatic hydrocarbons (PAHs) are compounds present in crude and petroleum oils and are known to be toxic and often carcinogenic. Therefore, a major effort is placed on tracking their subsurface soil concentrations following an oil spill. The PAHs can persist for years in the subsurface especially if there is a lack of oxygen. Both aerobic and anaerobic biodegradation of PAHs encounter the difficulties of both nutrient transport and bioavailability (proximal access) to the organisms of the contaminants. A technology, known as electrokinetics (EK or EK-BIO for ‘electrokinetic bioremediation’) has been found to transport efficiently nutrients or other chemicals in the subsurface. Experiments were conducted to demonstrate migration patterns in both sands and clay for both ionic and nonionic compounds and aerobic biodegradation studies were conducted with soil spiked with Polycyclic Aromatic Hydrocarbons yielding interesting results. In one set of experiment, Self-designed electrokinetic setups were constructed to examine the differences in electromigration and electroosmotic rates. Anionic and non-ionic dyes were used to visualize these phenomena, respectively. In another experiment, a silt-clay soil was spiked with three low-molecular-weight compounds (fluorene, phenanthrene, fluoranthene) and placed within self-designed electrokinetic setups and monitored for aerobic degradation. Plans for additional studies are in progress including the transport of peroxide through anaerobic sands.

Keywords: bioavailability, bioremediation, electrokinetics, subsurface transport

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Authors: Ram Mohan, Richard Haney, Ajit Kelkar

Abstract:

Current developments in computing have shown the advantage of using one or more Graphic Processing Units (GPU) to boost the performance of many computationally intensive applications but there are still limits to these GPU-enhanced systems. The major factors that contribute to the limitations of GPU(s) for High Performance Computing (HPC) can be categorized as hardware and software oriented in nature. Understanding how these factors affect performance is essential to develop efficient and robust applications codes that employ one or more GPU devices as powerful co-processors for HPC computational modeling. This research and technical presentation will focus on the analysis and understanding of the intrinsic interrelationship of both hardware and software categories on computational performance for single and multiple GPU-enhanced systems using a computationally intensive application that is representative of a large portion of challenges confronting modern HPC. The representative application uses unstructured finite element computations for transient composite resin infusion process flow modeling as the computational core, characteristics and results of which reflect many other HPC applications via the sparse matrix system used for the solution of linear system of equations. This work describes these various software and hardware factors and how they interact to affect performance of computationally intensive applications enabling more efficient development and porting of High Performance Computing applications that includes current, legacy, and future large scale computational modeling applications in various engineering and scientific disciplines.

Keywords: graphical processing unit, software development and engineering, performance analysis, system architecture and software performance

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Authors: Seyed Mostafa Jafari Raad, Hassan Hassanzadeh

Abstract:

Injection of impurities along with CO₂ into saline aquifers provides an exceptional prospect for low-cost carbon capture and storage technologies and can potentially accelerate large-scale implementation of geological storage of CO₂. We have conducted linear stability analyses and numerical simulations to investigate the effects of permitted impurities in CO₂ streams on the onset of natural convection and dynamics of subsequent convective mixing. We have shown that the rate of dissolution of an impure CO₂ stream with H₂S highly depends on the operating conditions such as temperature, pressure, and composition of impurity. Contrary to findings of previous studies, our results show that an impurity such as H₂S can potentially reduce the onset time of natural convection and can accelerate the subsequent convective mixing. However, at the later times, the rate of convective dissolution is adversely affected by the impurities. Therefore, the injection of an impure CO₂ stream can be engineered to improve the rate of dissolution of CO₂, which leads to higher storage security and efficiency. Accordingly, we have identified the most favorable CO₂ stream compositions based on the geophysical properties of target aquifers. Information related to the onset of natural convection such as the scaling relations and the most favorable operating conditions for CO₂ storage developed in this study are important in proper design, site screening, characterization and safety of geological storage. This information can be used to either identify future geological candidates for acid gas disposal or reviewing the current operating conditions of licensed injection sites.

Keywords: CO₂ storage, solubility trapping, convective dissolution, storage efficiency

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Authors: Musarat Ishaq, Tara Karnezis, Ramin Shayan

Abstract:

Lipedema, a poorly understood chronic disease of adipose hyper-deposition, is often mistaken for obesity and causes significant impairment to mobility and quality-of-life. To identify molecular mechanisms underpinning lipedema, we employed comprehensive omics-based comparative analyses of whole tissue, adipocyte precursors (adipose-derived stem cells (ADSCs)), and adipocytes from patients with or without lipedema. Transcriptional profiling revealed significant differences in lipedema tissue, adipocytes, and ADSCs, with altered levels of mRNAs involved inproliferation and cell adhesion. One highly up-regulated gene in lipedema adipose tissue, adipocytes and ADSCs, ZIC4, encodes Zinc Finger Protein ZIC 4, a class of transcription factor which may be involved in regulating metabolism and adipogenesis. ZIC4 inhibition impaired the adipogenesis of ADSCs into mature adipocytes. Epigenetic regulation study revealed overexpression of ZIC4 is involved in decreased promoter DNA methylation and subsequent decrease in adipogenesis. These epigenetic modifications can alter adipocytes microenvironment and adipocytes differentiation. Our study show that epigenetic events regulate the ability of ADSCs to commit and differentiate into mature adipocytes by modulating ZIC4.

Keywords: lipedema, adipose-derived stem cells, adipose tisue, adipocytes, zinc finger protein, epigenetic

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Authors: Lynn Lehmann, Dinorah Leyva, Ana Lazic, Stefan Duhr, Philipp Baaske

Abstract:

Characterization of biomolecular interactions, such as protein-protein, protein-nucleic acid or protein-small molecule, provides critical insights into cellular processes and is essential for the development of drug diagnostics and therapeutics. Here we present a novel, label-free, and tether-free technology to analyze picomolar to millimolar affinities of biomolecular interactions by Microscale Thermophoresis (MST). The entropy of the hydration shell surrounding molecules determines thermophoretic movement. MST exploits this principle by measuring interactions using optically generated temperature gradients. MST detects changes in the size, charge and hydration shell of molecules and measures biomolecule interactions under close-to-native conditions: immobilization-free and in bioliquids of choice, including cell lysates and blood serum. Thus, MST measures interactions under close-to-native conditions, and without laborious sample purification. We demonstrate how MST determines the picomolar affinities of antibody::antigen interactions, and protein::protein interactions measured from directly from cell lysates. MST assays are highly adaptable to fit to the diverse requirements of different and complex biomolecules. NanoTemper´s unique technology is ideal for studies requiring flexibility and sensitivity at the experimental scale, making MST suitable for basic research investigations and pharmaceutical applications.

Keywords: biochemistry, biophysics, molecular interactions, quantitative techniques

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Authors: Houda Jalali, Hassan Abbassi

Abstract:

In this numerical work, natural convection and entropy generation of Al₂O₃–water nanofluid in square cavity have been studied. A two-dimensional steady laminar natural convection in a differentially heated square cavity of length L, filled with a nanofluid is investigated numerically. The horizontal walls are considered adiabatic. Vertical walls corresponding to x=0 and x=L are respectively maintained at hot temperature, T_h and cold temperature, T_c. The resolution is performed by the CFD code "FLUENT" in combination with GAMBIT as mesh generator. These simulations are performed by maintaining the Rayleigh numbers varied as 10³ ≤ Ra ≤ 10⁶, while the solid volume fraction varied from 1% to 5%, the particle size is fixed at dp=33 nm and a range of the temperature from 20 to 70 °C. We used models of thermophysical nanofluids properties based on experimental measurements for studying the effect of adding solid particle into water in natural convection heat transfer and entropy generation of nanofluid. Such as models of thermal conductivity and dynamic viscosity which are dependent on solid volume fraction, particle size and temperature. The average Nusselt number is calculated at the hot wall of the cavity in a different solid volume fraction. The most important results is that at low temperatures (less than 40 °C), the addition of nanosolids Al₂O₃ into water leads to a decrease in heat transfer and entropy generation instead of the expected increase, whereas at high temperature, heat transfer and entropy generation increase with the addition of nanosolids. This behavior is due to the contradictory effects of viscosity and thermal conductivity of the nanofluid. These effects are discussed in this work.

Keywords: entropy generation, heat transfer, nanofluid, natural convection

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Authors: Chao Ding, Jun Shi, Huiping Deng

Abstract:

This study reports the preparation of a new type yeast-chitosan bio-microcapsule coating sodium alginate and chitosan, with good biocompatibility and mechanical strength. Focusing on the optimum preparation conditions of bio-microcapsule, a dynamic test of yeast-chitosan bio-microcapsule combined with ultrafiltration membrane was established to evaluate both the removal efficiency of major pollutants from raw water and the applicability of this system. The results of orthogonal experiments showed that the optimum preparation procedure are as follows: mix sodium alginate solution (3%) with bacteria liquid in specific proportion, drop in calcium chloride solution (4%) and solidify for 30 min; put the plastic beads into chitosan liquid (1.8%) to overlay film for 10 min and then into glutaraldehyde solution (1%) to get cross-linked for 5 min. In dynamic test, the microcapsules were effective as soon as were added in the system, without any start-up time. The removal efficiency of turbidity, ammonia nitrogen and organic matter was 60%, 80%, and 40%. Besides, the bio-microcapsules were prospective adsorbent for heavy metal; they adsorb Pb and Cr⁶⁺ in water while maintaining high biological activity to degrade ammonia nitrogen and small molecular organics through assimilation. With the presence of bio-microcapsules, the internal yeast strains’ adaptability on the external environment and resistance ability on toxic pollutants will be increased.

Keywords: ammonia nitrogen, bio-microcapsules, ultrafiltration membrane, yeast-chitosan

Procedia PDF Downloads 342