Search results for: physics-based li-ion cell model

Authors: Arati Inamdar, Siddharth Bhattacharyya, Kester Haye

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Collision tumors are rare entities characterized by neoplasms of two different cell populations with distinct separating boundaries. Such tumors could be benign, malignant, or a combination of both. The exact mechanism of origin for collision tumors is predicted to be tumor heterogeneity or concurrent occurrence of neoplasm in the same organ. We present two cases of plasmacytoma presenting as a collision tumor, one with a tumor of hematological origin and another with a non-hematological origin, namely Chronic Lymphocytic Leukemia and Adenocarcinoma of the colon, respectively. The immunohistochemical stains and flowcytometry analysis performed on the specimens aided incorrect diagnosis. Interestingly, neoplastic cells of plasmacytoma in the first case demonstrated strong cytokeratin along with weak Epithelial Specific Antigen/ Epithelial cell adhesion molecule Monoclonal Antibody (MOC31) positivity, indicating that the tumor may influence the microenvironment of the tumor in the vicinity. Furthermore, the next-generation sequencing studies performed on the specimen with plasmacytoma and chronic lymphocytic lymphoma demonstrated BReast CAncer gene (BRCA2) and Tumor Necrosis Factor Alpha Induced Protein 3 (TNFAIP3) as a disease associated variants suggestive of risk for multiple tumors including collision tumors. Our reports highlight the unique collision tumors involving plasmacytoma, which have never been reported previously, as well as provide necessary insights about the underline genetic aberrations and tumor heterogeneity through sequencing studies and allow clonality assessment for subsequent tumors.

Keywords: BRCA2, collision tumor, chronic lymphocytic leukemia, plasmacytoma

Procedia PDF Downloads 190

Authors: A. El Amri, M. El Yakhloufi Haddou, A. Khamlichi

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The numerical simulation based on the Finite Element Method (FEM) is widely used in academic institutes and in the industry. It is a useful tool to predict many phenomena present in the classical manufacturing forming processes such as fracture. But, the results of such numerical model depend strongly on the parameters of the constitutive behavior model. The influences of thermal and mechanical loads cause damage. The temperature and strain rate dependent materials’ properties and their modelling are discussed. A Johnson-Cook Model of damage has been selected for the numerical simulations. Virtual software called the ABAQUS 6.11 is used for finite element analysis. This model was introduced in order to give information concerning crack initiation during thermal and mechanical loads.

Keywords: thermo-mechanical fatigue, failure, numerical simulation, fracture, damage

Procedia PDF Downloads 393

Authors: Cau Tran, Tu Nguyen, Tien Pham

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Model-based design (MBD) is a mathematical and visual technique for addressing design issues in the fields of communications, signal processing, and complicated control systems. It is utilized in several automotive, aerospace, industrial, and motion control applications. Virtual models are at the center of the software development process with model based design. A method used in the creation of embedded software is model-based design. In this study, the LAT motor is modeled in a simulation environment, and the LAT motor control is designed with a cascade structure, a speed and current control loop, and a controller that is used in the next part. A PID structure serves as this controller. Based on techniques and motor parameters that match the design goals, the PID controller is created for the model using traditional design principles. The MBD approach will be used to build embedded software for motor control. The paper will be divided into three distinct sections. The first section will introduce the design process and the benefits and drawbacks of the MBD technique. The design of control software for LAT motors will be the main topic of the next section. The experiment's results are the subject of the last section.

Keywords: model based design, limited angle torque, intellectual property core, hardware description language, controller area network, user datagram protocol

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Authors: Kholil, Laksanto Utomo

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The food needs of the Indonesian people will continue increase year to year due to the increase of population growth. For ensuring food securityand and resilience, the government has developed a program food self-resilience village since 2006. Food resilience is a complex system, consisting of subsystem availability, distribution and consumption of the sufficiency of food consumed both in quantity and quality. Low access, and limited assets to food sources is the dominant factor vulnerable of food. Women have a major role in supporting the productive activities of the family to meet food sufficiency and resilience. The purpose of this paper is to discuss the model of food self-resilience village wich gender responsive by using a dynamic system model. Model will be developed into 3 level: family, vilage, and regency in accordance with the concept of village food resilience model wich has been developed by ministry of agriculture. Model development based on the results of experts discussion and field study. By some scenarios and simulation models we will able to develop appropriate policy strategies for family food resilience. The result of study show that food resilience was influenced by many factors: goverment policies, technology, human resource, and in the same time it will be a feed back for goverment policies and number of poor family.

Keywords: food availability, food sufficiency, gender, model dynamic, law enfrocement

Procedia PDF Downloads 534

Authors: H. Jeries, N. Volkova, C. G. Iglesias, M. Najjar, M. Rosenblat, M. Aviram, T. Hayek

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Background: Synthetic forms of glucocorticoids (e.g., prednisone, prednisolone) are anti-inflammatory drugs which are widely used in clinical practice. The role of glucocorticoids (GCs) in cardiovascular diseases including atherosclerosis is highly controversial, and their impact on macrophage foam cell formation is still unknown. Our aim was to investigate the effects of prednisone or its active metabolite, prednisolone, on macrophage oxidative stress and lipid metabolism using in-vivo, ex-vivo and in-vitro systems. Methods: The in-vivo study included C57BL/6 mice which were intraperitoneally injected with prednisone or prednisolone (5mg/kg) for 4 weeks, followed by lipid metabolism analyses in the mice aorta, and in peritoneal macrophages (MPM). In the ex-vivo study, we analyzed the effect of serum samples obtained from 9 healthy volunteers before or after treatment with oral prednisone (20mg for 5 days), on J774A.1 macrophage atherogenicity. In-vitro studies were conducted using J774A.1 macrophages, human monocyte derived macrophages (HMDM) and fibroblasts. Cells were incubated with increasing concentrations (0-200 ng/ml) of prednisone or prednisolone, followed by determination of cellular oxidative status, triglyceride and cholesterol metabolism. Results: Prednisone or prednisolone treatment resulted in a significant reduction in triglycerides and mainly in cholesterol cellular accumulation in MPM or in J774A.1 macrophages incubated with human serum. Similar resulted were noted in HMDM or in J774A.1 macrophages which were directly incubated with the GCs. These effects were associated with GCs inhibitory effect on triglycerides and cholesterol biosynthesis rates, throughout downregulation of diacylglycerol acyltransferase1 (DGAT1) expression, and of the sterol regulatory element binding protein (SREBP2) and HMGCR expression, respectively. In parallel to prednisone or prednisolone induced reduction in macrophage triglyceride content, paraoxonase 2 (PON2) expression was significantly upregulated. GCs-induced reduction of cellular triglyceride and cholesterol mass was mediated by the GCs receptors on macrophages since the GCs receptor antagonist (RU 486) abolished these effects. In fibroblasts, unlike macrophages, prednisone or prednisolone showed no anti-atherogenic effects. Conclusions: Prednisone or prednisolone are anti-atherogenic since they protected macrophages from lipid accumulation and foam cell formation.

Keywords: atherosclerosis, cholesterol, foam cell, macrophage, prednisone, prednisolone, triglycerides

Procedia PDF Downloads 145

Authors: Reza Davoodi, Hamid Abbasi, Heidar Norouzi, Gholamabbas Alipourian

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A dynamic model shaping a process of knowledge management (KM) culture change is suggested. It is aimed at providing effective KM of employees for obtaining desired results in an organization. The essential requirements for obtaining KM culture change are determined. The proposed model realizes these requirements. Dynamics of the model are expressed by a change of its parameters. It is adjusted to the dynamic process of KM culture change. Building the model includes elaboration and integration of interconnected components. The “Result” is a central component of the model. This component determines a desired organizational goal and possible directions of its attainment. The “Confront” component engenders constructive confrontation in an organization. For this reason, the employees are prompted toward KM culture change with the purpose of attaining the desired result. The “Assess” component realizes complex assessments of employee proposals by management and peers. The proposals are directed towards attaining the desired result in an organization. The “Reward” component sets the order of assigning rewards to employees based on the assessments of their proposals.

Keywords: knowledge management, organizational culture change, employee, result

Procedia PDF Downloads 407

Authors: Thohidul Islam, Md. Hamidul Haque, Robin Kumar Biswas

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Floods are one of the deadliest natural disasters which are very complex to model; however, machine learning is opening the door for more reliable and accurate flood prediction. In this research, a multilayer perceptron neural network (MLP) is developed to model the rainfall-water level relation, in a subtropical monsoon climatic region of the Bangladesh-India border. Our experiments show promising empirical results to forecast the water level for 1 day lead time. Our best performing MLP model achieves 98.7% coefficient of determination with lower model complexity which surpasses previously reported results on similar forecasting problems.

Keywords: flood forecasting, machine learning, multilayer perceptron network, regression

Procedia PDF Downloads 172

Authors: Felix Böck

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Nowadays, data about learners and their digital activities are collected, which could help educational institutions to better understand learning processes, improve them and be able to provide better learning assistance. In this research project, custom knowledge- and data-driven recommendation algorithms will be used to offer students in higher education integrated learning assistance. The pre-requisite for this is a learner model that is as comprehensive as possible, which should first be created and then kept up-to-date largely automatically for being able to individualize and personalize the learning experience. In order to create such a learner model, a roadmap is presented that describes the individual phases up to the creation and evaluation of the finished model. The methodological process for the research project is disclosed, and the research question of how learners can be supported in their learning with personalized, customized learning recommendations is explored.

Keywords: research agenda, user model, learner model, higher education, adaptive educational digital learning environments, personalized learning paths, recommendation system, adaptation, personalization

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Authors: Sweta Pandey, Samridhi Dhyani, Susmita Chaudhuri

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Klebsiella pneumoniae bacteria is a global threat to human health due to an increase in multi-drug resistance among strains. The hypervirulent strains of Klebsiella pneumoniae is a major trouble due to their association with life-threatening infections in a healthy population. One of the major virulence factors of hyper virulent strains of Klebsiella pneumoniae is the T6SS (Type six secretary system) which is majorly involved in microbial antagonism and causes interaction with the host eukaryotic cells during infections. T6SS mediates some of the crucial factors for establishing infection by the bacteria, such as cell adherence, invasion, and subsequent in vivo colonisation. The antibacterial activity and the cell invasion property of the T6SS system is a major requirement for the establishment of K. pneumoniae infections within the gut. The T6SS can be an appropriate target for developing therapeutics. The T6SS consists of an inner tube comprising hexamers of Hcp (Haemolysin -regulated protein) protein, and at the top of this tube sits VgrG (Valine glycine repeat protein G); the tip of the machinery consists of PAAR domain containing proteins which act as a delivery system for bacterial effectors. For this study, immune response to recombinant VgrG protein was generated to establish this protein as a potential immunogen for the development of therapeutic leads. The immunogenicity of the selected protein was determined by predicting the B cell epitopes by the BCEP analysis tool. The gene sequence for multiple domains of VgrG protein (phage_base_V, T6SS_Vgr, DUF2345) was selected and cloned in pMAL vector in E. coli. The construct was subcloned and expressed as a fusion protein of 203 residue protein with mannose binding protein tag (MBP) to enhance solubility and purification of this protein. The purified recombinant VgrG fusion protein was used for mice immunisation. The antiserum showed reactivity with the recombinant VgrG in ELISA and western blot. The immunised mice were challenged with K. pneumoniae bacteria and showed bacterial clearance in immunised mice. The recombinant VgrG protein can further be used for studying downstream signalling of VgrG protein in mice during infection and for therapeutic MAb development to eradicate K. pneumoniae infections.

Keywords: immune response, Klebsiella pneumoniae, multi-drug resistance, recombinant protein expression, T6SS, VgrG

Procedia PDF Downloads 103

Authors: Anusha P. Wijesundara, Dulap I. Rathnayake, Nihal D. Perera

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Bathymetric information is fundamental importance to coastal and marine planning and management, nautical navigation, and scientific studies of marine environments. Satellite-derived bathymetry data provide detailed information in areas where conventional sounding data is lacking and conventional surveys are inaccessible. The two empirical approaches of log-linear bathymetric inversion model and non-linear bathymetric inversion model are applied for deriving bathymetry from high-resolution multispectral satellite imagery. This study compares these two approaches by means of geographical error analysis for the site Kankesanturai using WorldView-2 satellite imagery. Based on the Levenberg-Marquardt method calibrated the parameters of non-linear inversion model and the multiple-linear regression model was applied to calibrate the log-linear inversion model. In order to calibrate both models, Single Beam Echo Sounding (SBES) data in this study area were used as reference points. Residuals were calculated as the difference between the derived depth values and the validation echo sounder bathymetry data and the geographical distribution of model residuals was mapped. The spatial autocorrelation was calculated by comparing the performance of the bathymetric models and the results showing the geographic errors for both models. A spatial error model was constructed from the initial bathymetry estimates and the estimates of autocorrelation. This spatial error model is used to generate more reliable estimates of bathymetry by quantifying autocorrelation of model error and incorporating this into an improved regression model. Log-linear model (R²=0.846) performs better than the non- linear model (R²=0.692). Finally, the spatial error models improved bathymetric estimates derived from linear and non-linear models up to R²=0.854 and R²=0.704 respectively. The Root Mean Square Error (RMSE) was calculated for all reference points in various depth ranges. The magnitude of the prediction error increases with depth for both the log-linear and the non-linear inversion models. Overall RMSE for log-linear and the non-linear inversion models were ±1.532 m and ±2.089 m, respectively.

Keywords: log-linear model, multi spectral, residuals, spatial error model

Procedia PDF Downloads 297

Authors: Nadish Anand, Richard D. Gould

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A simplistic model is introduced for determining the thermal characteristics of a Low-rise Residential (LRR) building and then predicts the energy usage by its Heating Ventilation & Air Conditioning (HVAC) system according to changes in weather conditions which are reflected in the Ambient Temperature (Outside Air Temperature). The LRR buildings are treated as a simple lump for solving the heat transfer problem and the model is derived using the lumped capacitance model of transient conduction heat transfer from bodies. Since most contemporary HVAC systems have a thermostat control which will have an offset temperature and user defined set point temperatures which define when the HVAC system will switch on and off. The aim is to predict without any error the Body Temperature (i.e. the Inside Air Temperature) which will estimate the switching on and off of the HVAC system. To validate the mathematical model derived from lumped capacitance we have used EnergyPlus simulation engine, which simulates Buildings with considerable accuracy. We have predicted through the low order model the Inside Air Temperature of a single house kept in three different climate zones (Detroit, Raleigh & Austin) and different orientations for summer and winter seasons. The prediction error from the model for the same day as that of model parameter calculation has showed an error of < 10% in winter for almost all the orientations and climate zones. Whereas the prediction error is only <10% for all the orientations in the summer season for climate zone at higher latitudes (Raleigh & Detroit). Possible factors responsible for the large variations are also noted in the work, paving way for future research.

Keywords: building energy, energy consumption, energy+, HVAC, low order model, lumped capacitance

Procedia PDF Downloads 266

Authors: Zainab Fadhil Al Toki, Nader Ghareeb

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This study investigates how lightweight a fire resistance door will perform with under types of insulation materials. Data is initially collected from various websites, scientific books and research papers. Results show that different layers of insulation in a single door can perform better than one insulator. Furthermore, insulation materials that are lightweight, high strength and low thermal conductivity are the most preferred for fire-rated doors. Whereas heavy weight, low strength, and high thermal conductivity are least preferred for fire resistance doors. Fire-rated door specifications, theoretical test methodology, structural analysis, and comparison between five different models with diverse layers insulations are presented. Five different door models are being investigated with different insulation materials and arrangements. Model 1 contains an air gap between door layers. Model 2 includes phenolic foam, mild steel and polyurethane. Model 3 includes phenolic foam and glass wool. Model 4 includes polyurethane and glass wool. Model 5 includes only rock wool between the door layers. It is noticed that model 5 is the most efficient model, and its design is simple compared to other models. For this model, numerical calculations are performed to check its efficiency and the results are compared to data from experiments for validation. Good agreement was noticed.

Keywords: fire resistance, insulation, strength, thermal conductivity, lightweight, layers

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Authors: Kolesnik Nadezda A.

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The research aims to elaborate inter-organizational network relationships management model to maximize value co-creation. We propose a network management framework that requires evaluation of network partners with respect to their position and role in network; and elaboration of appropriate relationship development strategy with partners in network. Empirical research and approval is based on the case study method, including structured in-depth interviews with the companies from b2b market.

Keywords: inter-organizational networks, value co-creation, model, B2B market

Procedia PDF Downloads 456

Authors: Phanida Phukoetphim, Asaad Y. Shamseldin

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In this study, the novel Stochastic Gradient Boosting (SGB) combination method is addressed for producing daily river flows from four different rain-runoff models of Ohinemuri catchment, New Zealand. The selected rainfall-runoff models are two empirical black-box models: linear perturbation model and linear varying gain factor model, two conceptual models: soil moisture accounting and routing model and Nedbør-Afrstrømnings model. In this study, the simple average combination method and the weighted average combination method were used as a benchmark for comparing the results of the novel SGB combination method. The models and combination results are evaluated using statistical and graphical criteria. Overall results of this study show that the use of combination technique can certainly improve the simulated river flows of four selected models for Ohinemuri catchment, New Zealand. The results also indicate that the novel SGB combination method is capable of accurate prediction when used in a combination method of the simulated river flows in New Zealand.

Keywords: multi-model combination, rainfall-runoff modeling, stochastic gradient boosting, bioinformatics

Procedia PDF Downloads 339

Authors: Michele Catalano, Jacopo Di Domenico, Luca Riccetti, Andrea Teglio

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We develop a data-driven agent based model (ABM) for the Italian economy. We calibrate the model for the initial condition and parameters. As a preliminary step, we replicate the Monte-Carlo simulation for the Austrian economy. Then, we evaluate the dynamic properties of the model: the long-run equilibrium and the allocative efficiency in terms of disequilibrium patterns arising in the search and matching process for final goods, capital, intermediate goods, and credit markets. In this perspective, we use a randomized initial condition approach. We perform a robustness analysis perturbing the system for different parameter setups. We explore the empirical properties of the model using a rolling window forecast exercise from 2010 to 2022 to observe the model’s forecasting ability in the wake of the COVID-19 pandemic. We perform an analysis of the properties of the model with a different number of agents, that is, with different scales of the model compared to the real economy. The model generally displays transient dynamics that properly fit macroeconomic data regarding forecasting ability. We stress the model with a large set of shocks, namely interest policy, fiscal policy, and exogenous factors, such as external foreign demand for export. In this way, we can explore the most exposed sectors of the economy. Finally, we modify the technology mix of the various sectors and, consequently, the underlying input-output sectoral interdependence to stress the economy and observe the long-run projections. In this way, we can include in the model the generation of endogenous crisis due to the implied structural change, technological unemployment, and potential lack of aggregate demand creating the condition for cyclical endogenous crises reproduced in this artificial economy.

Keywords: agent-based models, behavioral macro, macroeconomic forecasting, micro data

Procedia PDF Downloads 69

Authors: Aussara Panya, Nunghathai Sawasdee, Mutita Junking, Chatchawan Srisawat, Kiattawee Choowongkomon, Pa-Thai Yenchitsomanus

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Dengue virus (DENV) infection is a global public health problem with approximately 100 million infected cases a year. Presently, there is no approved vaccine or effective drug available; therefore, the development of anti-DENV drug is urgently needed. The clinical reports revealing the positive association between the disease severity and viral titer has been reported previously suggesting that the anti-DENV drug therapy can possibly ameliorate the disease severity. Although several anti-DENV agents showed inhibitory activities against DENV infection, to date none of them accomplishes clinical use in the patients. The surface envelope (E) protein of DENV is critical for the viral entry step, which includes attachment and membrane fusion; thus, the blocking of envelope protein is an attractive strategy for anti-DENV drug development. To search the safe anti-DENV agent, this study aimed to search for novel peptide inhibitors to counter DENV infection through the targeting of E protein using a structure-based in silico design. Two selected strategies has been used including to identify the peptide inhibitor which interfere the membrane fusion process whereby the hydrophobic pocket on the E protein was the target, the destabilization of virion structure organization through the disruption of the interaction between the envelope and membrane proteins, respectively. The molecular docking technique has been used in the first strategy to search for the peptide inhibitors that specifically bind to the hydrophobic pocket. The second strategy, the peptide inhibitor has been designed to mimic the ectodomain portion of membrane protein to disrupt the protein-protein interaction. The designed peptides were tested for the effects on cell viability to measure the toxic to peptide to the cells and their inhibitory assay to inhibit the DENV infection in Vero cells. Furthermore, their antiviral effects on viral replication, intracellular protein level and viral production have been observed by using the qPCR, cell-based flavivirus immunodetection and immunofluorescence assay. None of tested peptides showed the significant effect on cell viability. The small peptide inhibitors achieved from molecular docking, Glu-Phe (EF), effectively inhibited DENV infection in cell culture system. Its most potential effect was observed for DENV2 with a half maximal inhibition concentration (IC50) of 96 μM, but it partially inhibited other serotypes. Treatment of EF at 200 µM on infected cells also significantly reduced the viral genome and protein to 83.47% and 84.15%, respectively, corresponding to the reduction of infected cell numbers. An additional approach was carried out by using peptide mimicking membrane (M) protein, namely MLH40. Treatment of MLH40 caused the reduction of foci formation in four individual DENV serotype (DENV1-4) with IC50 of 24-31 μM. Further characterization suggested that the MLH40 specifically blocked viral attachment to host membrane, and treatment with 100 μM could diminish 80% of viral attachment. In summary, targeting the hydrophobic pocket and M-binding site on the E protein by using the peptide inhibitors could inhibit DENV infection. The results provide proof of-concept for the development of antiviral therapeutic peptide inhibitors to counter DENV infection through the use of a structure-based design targeting conserved viral protein.

Keywords: dengue virus, dengue virus infection, drug design, peptide inhibitor

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Authors: Nourhan Hussein Fanaki, Hoda Mohamed Gamal El-Din Omar, Nihal Kadry Moussa, Eva Adel Edward Farid

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The resistance of staphylococci to various antibiotics has become a major concern for health care professionals. The efficacy of the combinations of selected glycopeptides (vancomycin and teicoplanin) with gentamicin or rifampicin, as well as that of gentamicin/rifampicin combination, was studied against selected pathogenic staphylococcus isolated from Egypt. The molecular distribution of genes conferring resistance to these four antibiotics was detected among tested clinical isolates. Antibiotic combinations were studied using the checkerboard technique and the time-kill assay (in both the stationary and log phases). Induction of resistance to glycopeptides in staphylococci was tried in the absence and presence of diclofenac sodium as inducer. Transmission electron microscopy was used to study the effect of glycopeptides on the ultrastructure of the cell wall of staphylococci. Attempts were made to cure gentamicin resistance plasmids and to study the transfer of these plasmids by conjugation. Trials for the transformation of the successfully isolated gentamicin resistance plasmid to competent cells were carried out. The detection of genes conferring resistance to the tested antibiotics was performed using the polymerase chain reaction. The studied antibiotic combinations proved their efficacy, especially when tested during the log phase. Induction of resistance to glycopeptides in staphylococci was more promising in presence of diclofenac sodium, compared to its absence. Transmission electron microscopy revealed the thickening of bacterial cell wall in staphylococcus clinical isolates due to the presence of tested glycopeptides. Curing of gentamicin resistance plasmids was only successful in 2 out of 9 tested isolates, with a curing rate of 1 percent for each. Both isolates, when used as donors in conjugation experiments, yielded promising conjugation frequencies ranging between 5.4 X 10-2 and 7.48 X 10-2 colony forming unit/donor cells. Plasmid isolation was only successful in one out of the two tested isolates. However, low transformation efficiency (59.7 transformants/microgram plasmid DNA) of such plasmids was obtained. Negative regulators of autolysis, such as arlR, lytR and lrgB, as well as cell-wall associated genes, such as pbp4 and/or pbp2, were detected in staphylococcus isolates with reduced susceptibility to the tested glycopeptides. Concerning rifampicin resistance genes, rpoBstaph was detected in 75 percent of the tested staphylococcus isolates. It could be concluded that in vitro studies emphasized the usefulness of the combination of vancomycin or teicoplanin with gentamicin or rifampicin, as well as that of gentamicin with rifampicin, against staphylococci showing varying resistance patterns. However, further in vivo studies are required to ensure the safety and efficacy of such combinations. Diclofenac sodium can act as an inducer of resistance to glycopeptides in staphylococci. Cell-wall thickness is a major contributor to such resistance among them. Gentamicin resistance in these strains could be chromosomally or plasmid mediated. Multiple mutations in the rpoB gene could mediate staphylococcus resistance to rifampicin.

Keywords: glycopeptides, combinations, induction, diclofenac, transmission electron microscopy, polymerase chain reaction

Procedia PDF Downloads 293

Authors: Sundaram Arulmozhiraja, Kanade Shimizu, Yuta Yamamoto, Satoshi Ichikawa, Maenaka Katsumi, Hiroaki Tokiwa

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Drug discovery is shifting from small molecule based drugs targeting local active site to middle molecules (MM) targeting large, flat, and groove-shaped binding sites, for example, protein-protein interface because at least half of all targets assumed to be involved in human disease have been classified as “difficult to drug” with traditional small molecules. Hence, MMs such as peptides, natural products, glycans, nucleic acids with various high potent bioactivities become important targets for drug discovery programs in the recent years as they could be used for ‘undruggable” intracellular targets. Cell membrane permeability is one of the key properties of pharmacodynamically active MM drug compounds and so evaluating this property for the potential MMs is crucial. Computational prediction for cell membrane permeability of molecules is very challenging; however, recent advancement in the molecular dynamics simulations help to solve this issue partially. It is expected that MMs with high membrane permeability will enable drug discovery research to expand its borders towards intracellular targets. Further to understand the chemistry behind the permeability of MMs, it is necessary to investigate their conformational changes during the permeation through membrane and for that their interactions with the membrane field should be studied reliably because these interactions involve various non-bonding interactions such as hydrogen bonding, -stacking, charge-transfer, polarization dispersion, and non-classical weak hydrogen bonding. Therefore, parameters-based classical mechanics calculations are hardly sufficient to investigate these interactions rather, quantum mechanical (QM) calculations are essential. Fragment molecular orbital (FMO) method could be used for such purpose as it performs ab initio QM calculations by dividing the system into fragments. The present work is aimed to study the cell permeability of middle molecules using molecular dynamics simulations and FMO-QM calculations. For this purpose, a natural compound syringolin and its analogues were considered in this study. Molecular simulations were performed using NAMD and Gromacs programs with CHARMM force field. FMO calculations were performed using the PAICS program at the correlated Resolution-of-Identity second-order Moller Plesset (RI-MP2) level with the cc-pVDZ basis set. The simulations clearly show that while syringolin could not permeate the membrane, its selected analogues go through the medium in nano second scale. These correlates well with the existing experimental evidences that these syringolin analogues are membrane-permeable compounds. Further analyses indicate that intramolecular -stacking interactions in the syringolin analogues influenced their permeability positively. These intramolecular interactions reduce the polarity of these analogues so that they could permeate the lipophilic cell membrane. Conclusively, the cell membrane permeability of various middle molecules with potent bioactivities is efficiently studied using molecular dynamics simulations. Insight of this behavior is thoroughly investigated using FMO-QM calculations. Results obtained in the present study indicate that non-bonding intramolecular interactions such as hydrogen-bonding and -stacking along with the conformational flexibility of MMs are essential for amicable membrane permeation. These results are interesting and are nice example for this theoretical calculation approach that could be used to study the permeability of other middle molecules. This work was supported by Japan Agency for Medical Research and Development (AMED) under Grant Number 18ae0101047.

Keywords: fragment molecular orbital theory, membrane permeability, middle molecules, molecular dynamics simulation

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Authors: Chabungbam Niranjit Khuman, Makarand Madhao Ghangrekar, Arunabha Mitra

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The cost of aeration is one of the limiting factors in the upscaling of microbial fuel cells (MFC) for field-scale applications. Wetland macrophytes have the ability to release oxygen into the water to maintain aerobic conditions in their root zone. In this experiment, the efficacy of rhizospheric oxygen release of wetland macrophytes as a source of oxygen in the cathodic chamber of MFC was conducted. The experiment was conducted in an MFC consisting of a three-liter anodic chamber made of ceramic cylinder and a 27 L cathodic chamber. Untreated carbon felts were used as electrodes (i.e., anode and cathode) and connected to an external load of 100 Ω using stainless steel wire. Wetland macrophytes (Canna indica) were grown in the cathodic chamber of the MFC in a hydroponic fashion using a styrofoam sheet (termed as macrophytes assisted-microbial fuel cell, M-MFC). The catholyte (i.e., water) in the M-MFC had negligible contact with atmospheric air due to the styrofoam sheet used for maintaining the hydroponic condition. There was no mixing of the catholyte in the M-MFC. Sucrose based synthetic wastewater having chemical oxygen demand (COD) of 3000 mg/L was fed into the anodic chamber of the MFC in fed-batch mode with a liquid retention time of four days. The C. indica thrived well throughout the duration of the experiment without much care. The average dissolved oxygen (DO) concentration and pH value in the M-MFC were 3.25 mg/L and 7.07, respectively, in the catholyte. Since the catholyte was not in contact with air, the DO in the catholyte might be considered as solely liberated from the rhizospheric oxygen release of C. indica. The maximum COD removal efficiency of M-MFC observed during the experiment was 76.9%. The inadequacy of terminal electron acceptor in the cathodic chamber in M-MFC might have hampered the electron transfer, which in turn, led to slower specific microbial activity, thereby resulting in lower COD removal efficiency than the traditional MFC with aerated catholyte. The average operating voltage (OV) and open-circuit voltage (OCV) of 294 mV and 594 mV, respectively, were observed in M-MFC. The maximum power density observed during polarization was 381 mW/m³, and the maximum sustainable power density observed during the experiment was 397 mW/m³ in M-MFC. The maximum normalized energy recovery and coulombic efficiency of 38.09 Wh/m³ and 1.27%, respectively, were observed. Therefore, it was evidenced that rhizospheric oxygen release of wetland macrophytes (C. indica) was capable of sustaining the cathodic reaction in MFC for field-scale applications.

Keywords: hydroponic, microbial fuel cell, rhizospheric oxygen release, wetland macrophytes

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Authors: Seyed-Mohammad-Kazem Emami, Behrang Saki, Majid Mohammadian

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The wastewater flow field inside a sewage network including pipe and ‎manhole was investigated using a Computational Fluid Dynamics ‎‎(CFD) model. The numerical model is developed by incorporating a ‎rheological model to calculate the viscosity of wastewater fluid by ‎means of open source toolbox OpenFOAM. The rheological ‎properties of prepared wastewater fluid suspensions are first measured ‎using a BrookField LVDVII Pro+ viscometer with an enhanced UL ‎adapter and then correlated the suitable rheological viscosity model ‎values from the measured rheological properties. The results show the ‎significant effects of rheological characteristics of wastewater fluid on ‎the flow domain of sewer system. Results were compared and ‎discussed with the commonly used Newtonian model to evaluate the ‎differences for velocity profile, pressure and shear stress. ‎

Keywords: Non-Newtonian flows, Wastewater, Numerical simulation, Rheology, Sewage Network

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Authors: Taher M. Abou-deif, Esmail M. El-Bialy, Essam E. Khalil

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The paper is devoted to numerically investigating the influence of the air supply outlets geometry on human comfort inside living looms. A computational fluid dynamics model is developed to examine the air flow characteristics of a room with different supply air diffusers. The work focuses on air flow patterns, thermal behavior in the room with few number of occupants. As an input to the full-scale 3-D room model, a 2-D air supply diffuser model that supplies direction and magnitude of air flow into the room is developed. Air distribution effect on thermal comfort parameters was investigated depending on changing the air supply diffusers type, angles and velocity. Air supply diffusers locations and numbers were also investigated. The pre-processor Gambit is used to create the geometric model with parametric features. Commercially available simulation software “Fluent 6.3” is incorporated to solve the differential equations governing the conservation of mass, three momentum and energy in the processing of air flow distribution. Turbulence effects of the flow are represented by the well-developed two equation turbulence model. In this work, the so-called standard k-ε turbulence model, one of the most widespread turbulence models for industrial applications, was utilized. Basic parameters included in this work are air dry bulb temperature, air velocity, relative humidity and turbulence parameters are used for numerical predictions of indoor air distribution and thermal comfort. The thermal comfort predictions through this work were based on ADPI (Air Diffusion Performance Index),the PMV (Predicted Mean Vote) model and the PPD (Percentage People Dissatisfied) model, the PMV and PPD were estimated using Fanger’s model.

Keywords: thermal comfort, Fanger's model, ADPI, energy effeciency

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Authors: Arian Ebneyamini, Hoda Azimi, Jules Thibaults, F. Handan Tezel

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In this study, a modification of Hennepe model for pervaporation separation of butanol from aqueous solutions using Polydimethylsiloxane (PDMS) mixed matrix membranes has been introduced and validated by experimental data. The model was compared to the original Hennepe model and few other models which are applicable for membrane gas separation processes such as Maxwell, Lewis Nielson and Pal. Theoretical modifications for non-ideal interface morphology have been offered to predict the permeability in case of interface void, interface rigidification and pore-blockage. The model was in a good agreement with experimental data.

Keywords: butanol, PDMS, modeling, pervaporation, mixed matrix membranes

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Authors: Fethi Bouksila, Magnus Persson, Ronny Berndtsson, Akissa Bahri

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Under salinity conditions, we evaluate the performance of Hilhost (2000) model to predict pore electrical conductivity ECp from dielectric permittivity and bulk electrical conductivity (ECa) using Time and Frequency Domain Reflectometry sensors (TDR, FDR). Using FDR_WET sensor, RMSE of ECp was 4.15 dS m-1. By replacing the standard soil parameter (K0) in Hilhost model by K0-ECa relationship, the RMSE of ECp decreased to 0.68 dS m-1. WET sensor could give similar accuracy to estimate ECp than TDR if calibrated values of K0 were used instead of standard values in Hilhost model.

Keywords: hilhost model, soil salinity, time domain reflectometry, frequency domain reflectometry, dielectric methods

Procedia PDF Downloads 135

Authors: Ashi Gautam, Isha Shukla, Akhil Seghal

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Biosensors are analytical devices that use a biological sensing element to detect and measure a specific chemical substance or biomolecule in a sample. These devices are widely used in various fields, including medical diagnostics, environmental monitoring, and food analysis, due to their high specificity, sensitivity, and selectivity. In this research paper, a machine learning model is proposed for predicting the suitability of skin care products based on biosensor readings. The proposed model takes in features extracted from biosensor readings, such as biomarker concentration, skin hydration level, inflammation presence, sensitivity, and free radicals, and outputs the most appropriate skin care product for an individual. This model is trained on a dataset of biosensor readings and corresponding skin care product information. The model's performance is evaluated using several metrics, including accuracy, precision, recall, and F1 score. The aim of this research is to develop a personalised skin care product recommendation system using biosensor data. By leveraging the power of machine learning, the proposed model can accurately predict the most suitable skin care product for an individual based on their biosensor readings. This is particularly useful in the skin care industry, where personalised recommendations can lead to better outcomes for consumers. The developed model is based on supervised learning, which means that it is trained on a labeled dataset of biosensor readings and corresponding skin care product information. The model uses these labeled data to learn patterns and relationships between the biosensor readings and skin care products. Once trained, the model can predict the most suitable skin care product for an individual based on their biosensor readings. The results of this study show that the proposed machine learning model can accurately predict the most appropriate skin care product for an individual based on their biosensor readings. The evaluation metrics used in this study demonstrate the effectiveness of the model in predicting skin care products. This model has significant potential for practical use in the skin care industry for personalised skin care product recommendations. The proposed machine learning model for predicting the suitability of skin care products based on biosensor readings is a promising development in the skin care industry. The model's ability to accurately predict the most appropriate skin care product for an individual based on their biosensor readings can lead to better outcomes for consumers. Further research can be done to improve the model's accuracy and effectiveness.

Keywords: biosensors, data model, machine learning, skin care

Procedia PDF Downloads 97

Authors: Tsai-chun Lai, Szu-ju Fu, Tzu-lin Lee, Yuh-Lien Chen

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There is much evidence that exposure to fine particulate matter (PM) from air pollution increases the risk of cardiovascular morbidity and mortality. According to previous reports, PM in the air enters the respiratory tract, contacts the alveoli, and enters the blood circulation, leading to the progression of cardiovascular disease. PM pollution may also lead to cardiometabolic disturbances, increasing the risk of cardiovascular disease. The effects of PM on cardiac function and mitochondrial damage are currently unknown. We used mice and rat cardiomyocytes (H9c2) as animal and in vitro cell models, respectively, to simulate an air pollution environment using PM. These results indicate that the apoptosis-related factor PUMA, a regulator of apoptosis upregulated by p53, is increased in mice treated with PM. Apoptosis was aggravated in cardiomyocytes treated with PM, as measured by TUNEL assay and Annexin V/PI. Western blot results showed that CASPASE3 was significantly increased and BCL2 (B-cell lymphoid 2) was significantly decreased under PM treatment. Concurrent exposure to PM increases mitochondrial reactive oxygen species (ROS) production by MitoSOX Red staining. Furthermore, using Mitotracker staining, PM treatment significantly shortened mitochondrial length, indicating mitochondrial fission. The expression of mitochondrial fission-related proteins p-DRP1 (phosphodynamics-related protein 1) and FIS1 (mitochondrial fission 1 protein) was significantly increased. Based on these results, the exposure to PM worsens mitochondrial function and leads to cardiomyocyte apoptosis.

Keywords: particulate matter, cardiomyocyte, apoptosis, mitochondria

Procedia PDF Downloads 104

Authors: Nataliya Venelinova

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The paper proposes a new interdisciplinary model of reconsidering the role of mass communication effects by coverage of terrorism. The idea of 4P model is based on the synergy, created by the information strategy of threat, predominantly used by terrorist groups, the effects of mediating the symbolic action of the terrorist attacks or the taking of responsibility of any attacks, and the reshaped public perception for security after the attacks being mass communicated. The paper defines the mass communication cycle of terrorism, which leads not only to re-agenda setting of the societies, but also spirally amplifying the effect of propagating fears by over-informing on terrorism attacks. This finally results in the outlining of the so called 4P-model of information terrorism: mass propaganda, panic, paranoia and pandemic.

Keywords: information terrorism, mass communication cycle, public perception, security

Procedia PDF Downloads 173

Authors: Hung-Chi Chang

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For an extended EPQ model with random yield, the existent study revealed that both the disaggregating and consolidating shipment policies for the imperfect quality items are independent of holding cost, and recommended a model with economic benefit by comparing the least total cost for each of the three models investigated. To better capture the real situation, we generalize the existent study to include different holding costs for perfect and imperfect quality items. Through analysis, we show that the above shipment policies are dependent on holding costs. Furthermore, we derive a simple decision rule solely based on the thresholds of problem parameters to select a superior model. The results are illustrated analytically and numerically.

Keywords: consolidating shipments, disaggregating shipments, EPQ, imperfect quality, inventory

Procedia PDF Downloads 376

Authors: Calister Wingang Makebe, Wilson Agwanande Ambindei, Zangue Steve Carly Desobgo, Abraham Billu, Emmanuel Jong Nso, P. Nisha

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Traditional liquid-state fermentation processes of Annona muricata L. juice can result in fluctuating product quality and quantity due to difficulties in control and scale up. This work describes a laboratory-scale batch fermentation process to produce a probiotic Annona muricata L. enzymatically extracted juice, which was modeled using the Doehlert design with independent extraction factors being incubation time, temperature, and enzyme concentration. It aimed at a better understanding of the traditional process as an initial step for future optimization. Annona muricata L. juice was fermented with L. acidophilus (NCDC 291) (LA), L. casei (NCDC 17) (LC), and a blend of LA and LC (LCA) for 72 h at 37 °C. Experimental data were fitted into mathematical models (Monod, Logistic and Luedeking and Piret models) using MATLAB software, to describe biomass growth, sugar utilization, and organic acid production. The optimal fermentation time was obtained based on cell viability, which was 24 h for LC and 36 h for LA and LCA. The model was particularly effective in estimating biomass growth, reducing sugar consumption, and lactic acid production. The values of the determination coefficient, R2, were 0.9946, 0.9913 and 0.9946, while the residual sum of square error, SSE, was 0.2876, 0.1738 and 0.1589 for LC, LA and LCA, respectively. The growth kinetic parameters included the maximum specific growth rate, µm, which was 0.2876 h-1, 0.1738 h-1 and 0.1589 h-1, as well as the substrate saturation, Ks, with 9.0680 g/L, 9.9337 g/L and 9.0709 g/L respectively for LC, LA and LCA. For the stoichiometric parameters, the yield of biomass based on utilized substrate (YXS) was 50.7932, 3.3940 and 61.0202, and the yield of product based on utilized substrate (YPS) was 2.4524, 0.2307 and 0.7415 for LC, LA, and LCA, respectively. In addition, the maintenance energy parameter (ms) was 0.0128, 0.0001 and 0.0004 with respect to LC, LA and LCA. With the kinetic model proposed by Luedeking and Piret for lactic acid production rate, the growth associated and non-growth associated coefficients were determined as 1.0028 and 0.0109, respectively. The model was demonstrated for batch growth of LA, LC, and LCA in Annona muricata L. juice. The present investigation validates the potential of Annona muricata L. based medium for heightened economical production of a probiotic medium.

Keywords: L. acidophilus, L. casei, fermentation, modelling, kinetics

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Authors: Stefania Fortino, Petr Hradil, Timo Avikainen

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Timber bridges have an excellent environmental performance, are economical, relatively easy to build and can have a long service life. However, the durability of these bridges is the main problem because of their exposure to outdoor climate conditions. The moisture content accumulated in wood for long periods, in combination with certain temperatures, may cause conditions suitable for timber decay. In addition, moisture content variations affect the structural integrity, serviceability and loading capacity of timber bridges. Therefore, the monitoring of the moisture content in wood is important for the durability of the material but also for the whole superstructure. The measurements obtained by the usual sensor-based techniques provide hygro-thermal data only in specific locations of the wood components. In this context, the monitoring can be assisted by numerical modelling to get more information on the hygro-thermal response of the bridges. This work presents a hygro-thermal model based on a multi-phase moisture transport theory to predict the distribution of moisture content, relative humidity and temperature in wood. Below the fibre saturation point, the multi-phase theory simulates three phenomena in cellular wood during moisture transfer, i.e., the diffusion of water vapour in the pores, the sorption of bound water and the diffusion of bound water in the cell walls. In the multi-phase model, the two water phases are separated, and the coupling between them is defined through a sorption rate. Furthermore, an average between the temperature-dependent adsorption and desorption isotherms is used. In previous works by some of the authors, this approach was found very suitable to study the moisture transport in uncoated and coated stress-laminated timber decks. Compared to previous works, the hygro-thermal fluxes on the external surfaces include the influence of the absorbed solar radiation during the time and consequently, the temperatures on the surfaces exposed to the sun are higher. This affects the whole hygro-thermal response of the timber component. The multi-phase model, implemented in a user subroutine of Abaqus FEM code, provides the distribution of the moisture content, the temperature and the relative humidity in a volume of the timber deck. As a case study, the hygro-thermal data in wood are collected from the ongoing monitoring of the stress-laminated timber deck of Tapiola Bridge in Finland, based on integrated humidity-temperature sensors and the numerical results are found in good agreement with the measurements. The proposed model, used to assist the monitoring, can contribute to reducing the maintenance costs of bridges, as well as the cost of instrumentation, and increase safety.

Keywords: moisture content, multi-phase models, solar radiation, timber decks, FEM

Procedia PDF Downloads 175

Authors: Watchareeporn Chaimongkol

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In this paper, we compare the statistical measures accuracy of composite forecasting model to estimate automobile customer demand in Thailand. A modified simple exponential smoothing and autoregressive integrate moving average (ARIMA) forecasting model is built to estimate customer demand of passenger cars, instead of using information of historical sales data. Our model takes into account special characteristic of the Thai automobile market such as sales promotion, advertising and publicity, petrol price, and interest rate for loan. We evaluate our forecasting model by comparing forecasts with actual data using six accuracy measurements, mean absolute percentage error (MAPE), geometric mean absolute error (GMAE), symmetric mean absolute percentage error (sMAPE), mean absolute scaled error (MASE), median relative absolute error (MdRAE), and geometric mean relative absolute error (GMRAE).

Keywords: composite forecasting, simple exponential smoothing model, autoregressive integrate moving average model selection, accuracy measurements

Procedia PDF Downloads 362