Search results for: molecular modelling

Authors: Ritesh K. Shukla

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Degradation of biological samples in terms of macromolecules (DNA, RNA, and protein) are the major challenges in the forensic investigation which misleads the result interpretation. Currently, there are no precise methods available to circumvent this problem. Therefore, at the preliminary level, some methods are urgently needed to solve this issue. In this order, Comet assay is one of the most versatile, rapid and sensitive molecular biology technique to assess the DNA degradation. This technique helps to assess DNA degradation even at very low amount of sample. Moreover, the expedient part of this method does not require any additional process of DNA extraction and isolation during DNA degradation assessment. Samples directly embedded on agarose pre-coated microscopic slide and electrophoresis perform on the same slide after lysis step. After electrophoresis microscopic slide stained by DNA binding dye and observed under fluorescent microscope equipped with Komet software. With the help of this technique extent of DNA degradation can be assessed which can help to screen the sample before DNA fingerprinting, whether it is appropriate for DNA analysis or not. This technique not only helps to assess degradation of DNA but many other challenges in forensic investigation such as time since deposition estimation of biological fluids, repair of genetic material from degraded biological sample and early time since death estimation could also be resolved. With the help of this study, an attempt was made to explore the application of well-known molecular biology technique that is Comet assay in the field of forensic science. This assay will open avenue in the field of forensic research and development.

Keywords: comet assay, DNA degradation, forensic, molecular biology

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Authors: Sadık Ata, Kevser Dincer

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In this study, the performance of proton exchange membrane (PEM) fuel cell was experimentally investigated and modelled with Rule-Based Mamdani-Type Fuzzy (RBMTF) modelling technique. Coating on the anode side of the PEM fuel cell was accomplished with the spin method by using Yttria-stabilized zirconia (YSZ). Input-output parameters were described by RBMTF if-then rules. Numerical parameters of input and output variables were fuzzificated as linguistic variables: Very Very Low (L1), Very Low (L2), Low (L3), Negative Medium (L4), Medium (L5), Positive Medium (L6),High (L7), Very High (L8) and Very Very High (L9) linguistic classes. The comparison between experimental data and RBMTF is done by using statistical methods like absolute fraction of variance (R2). The actual values and RBMTF results indicated that RBMTF can be successfully used for the analysis of performance PEM fuel cell.

Keywords: proton exchange membrane (PEM), fuel cell, rule-based mamdani-type fuzzy (RMBTF) modelling, Yttria-stabilized zirconia (YSZ)

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Authors: Natalia Fijol, Aji P. Mathew

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We present the processing and characterisation of three-dimensional (3D) monolith filters based on polylactic acid (PLA) reinforced with various nature-derived nanospecies such as hydroxyapatite, modified cellulose fibers and chitin fibers. The nanospecies of choice were dispersed in PLA through Thermally Induced Phase Separation (TIPS) method. The biocomposites were developed via solvent-assisted blending and the obtained pellets were further single-screw extruded into 3D-printing filaments and processed into various geometries using Fused Deposition Modelling (FDM) technique. The printed prototypes included cubic, cylindrical and hour-glass shapes with diverse patterns of printing infill as well as varying pore structure including uniform and multiple level gradual pore structure. The pores and channel structure as well as overall shape of the prototypes were designed in attempt to optimize the flux and maximize the adsorption-active time. FDM is a cost and energy-efficient method, which does not require expensive tools and elaborated post-processing maintenance. Therefore, FDM offers the possibility to produce customized, highly functional water purification filters with tuned porous structures suitable for removal of wide range of common water pollutants. Moreover, as 3D printing becomes more and more available worldwide, it allows producing portable filters at the place and time where they are most needed. The study demonstrates preparation route for the PLA-based, fully biobased composite and their processing via FDM technique into water purification filters, addressing water treatment challenges on an industrial scale.

Keywords: fused deposition modelling, water treatment, biomaterials, 3D printing, nanocellulose, nanochitin, polylactic acid

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Authors: Mahesh K. Jat, Ankan Jana, Mahender Choudhary

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Rapid population and economic growth resulted in changes in large-scale land use land cover (LULC) changes. Changes in the biophysical properties of the Earth's surface and its impact on climate are of primary concern nowadays. Different approaches, ranging from location-based relationships or modelling earth surface - atmospheric interaction through modelling techniques like surface energy balance (SEB) are used in the recent past to examine the relationship between changes in Earth surface land cover and climatic characteristics like temperature and precipitation. A remote sensing-based model i.e., Surface Energy Balance Algorithm for Land (SEBAL), has been used to estimate the surface heat fluxes over Mahi Bajaj Sagar catchment (India) from 2001 to 2020. Landsat ETM and OLI satellite data are used to model the SEB of the area. Changes in observed precipitation and temperature, obtained from India Meteorological Department (IMD) have been correlated with changes in surface heat fluxes to understand the relative contributions of LULC change in changing these climatic variables. Results indicate a noticeable impact of LULC changes on climatic variables, which are aligned with respective changes in SEB components. Results suggest that precipitation increases at a rate of 20 mm/year. The maximum and minimum temperature decreases and increases at 0.007 ℃ /year and 0.02 ℃ /year, respectively. The average temperature increases at 0.009 ℃ /year. Changes in latent heat flux and sensible heat flux positively correlate with precipitation and temperature, respectively. Variation in surface heat fluxes influences the climate parameters and is an adequate reason for climate change. So, SEB modelling is helpful to understand the LULC change and its impact on climate.

Keywords: LULC, sensible heat flux, latent heat flux, SEBAL, landsat, precipitation, temperature

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Authors: Waheed Gul, Muhammad Zeeshan, Ahmad Raza Khan, Muhammad Khurram

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Wireless Sensor Nodes (WSNs) have developed significantly over the years and have significant potential in diverse applications in the fields of science and technology. The inadequate energy accompanying WSNs is a key constraint of WSN skills. To overcome this main restraint, the development and expansion of effective and reliable energy harvesting systems for WSN atmospheres are being discovered. In this research, low-power acoustic energy harvesters are designed and developed by applying different techniques of energy transduction from the sound available in the surroundings. Three acoustic energy harvesters were developed based on the piezoelectric phenomenon, electromagnetic transduction, and hybrid, respectively. The CAD modelling, lumped modelling and Finite Element Analysis of the harvesters were carried out. The voltages were obtained using FEA for each Acoustic Harvester. Characterization of all three harvesters was carried out and the power generated by the piezoelectric harvester, electromagnetic harvester and Hybrid Acoustic Energy harvester are 2.25x10-9W, 0.0533W and 0.0232W, respectively.

Keywords: energy harvesting, WSNs, piezoelectric, electromagnetic, power

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Authors: Abu Salim Mustafa

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Brucellosis is a zoonotic disease endemic in Kuwait. Human brucellosis can be caused by several Brucella species with Brucella melitensis causing the most severe and Brucella abortus the least severe disease. Furthermore, relapses are common after successful chemotherapy of patients. The classical biochemical methods of culture and serology for identification of Brucellae provide information about the species and serotypes only. However, to differentiate between relapse and reinfection/epidemiological investigations, the identification of genotypes using molecular methods is essential. In this study, four molecular methods [16S rRNA gene sequencing, real-time PCR, enterobacterial repetitive intergenic consensus (ERIC)-PCR and multilocus variable-number tandem-repeat analysis (MLVA)-16] were evaluated for the identification and typing of 75 strains of Brucella isolated in Kuwait. The 16S rRNA gene sequencing suggested that all the strains were B. melitensis and real-time PCR confirmed their species identity as B. melitensis. The ERIC-PCR band profiles produced a dendrogram of 75 branches suggesting each strain to be of a unique type. The cluster classification, based on ~ 80% similarity, divided all the ERIC genotypes into two clusters, A and B. Cluster A consisted of 9 ERIC genotypes (A1-A9) corresponding to 9 individual strains. Cluster B comprised of 13 ERIC genotypes (B1-B13) with B5 forming the largest cluster of 51 strains. MLVA-16 identified all isolates as B. melitensis and divided them into 71 MLVA-types. The cluster analysis of MLVA-16-types suggested that most of the strains in Kuwait originated from the East Mediterranean Region, a few from the African group and one new genotype closely matched with the West Mediterranean region. In conclusion, this work demonstrates that B. melitensis, the most pathogenic species of Brucella, is prevalent in Kuwait. Furthermore, MLVA-16 is the best molecular method, which can identify the Brucella species and genotypes as well as determine their origin in the global context. Supported by Kuwait University Research Sector grants MI04/15 and SRUL02/13.

Keywords: Brucella, ERIC-PCR, MLVA-16, RT-PCR, 16S rRNA gene sequencing

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Authors: Sélima Baccar, Ephraim Clark

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This paper can be considered as a new perspective to analyse credit spreads. A comprehensive empirical analysis of conditional variance of credit spreads indices is performed using various GARCH models. Based on a comparison between traditional and asymmetric GARCH models with alternative functional forms of the conditional density, we intend to identify what macroeconomic and financial factors have driven daily changes in the US Dollar credit spreads in the period from January 2011 through January 2013. The results provide a strong interdependence between credit spreads and the explanatory factors related to the conditions of interest rates, the state of the stock market, the bond market liquidity and the exchange risk. The empirical findings support the use of asymmetric GARCH models. The AGARCH and GJR models outperform the traditional GARCH in credit spreads modelling. We show, also, that the leptokurtic Student-t assumption is better than the Gaussian distribution and improves the quality of the estimates, whatever the rating or maturity.

Keywords: corporate bonds, default risk, credit spreads, asymmetric garch models, student-t distribution

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Authors: Sakiru Badmos, David R. Cole, Alberto Striolo

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It is known that confinement in nm-size pores affects many structural and transport properties of water and co-existing volatile species. Of particular interest for fluids in sub-surface systems, in catalysis, and in separations are reports that confinement can enhance the solubility of gases in water. Equilibrium molecular dynamics simulations were performed for aqueous H₂S confined in slit-shaped silica pores at 313K. The effect of pore width on the H₂S solubility in water was investigated. Other properties of interest include the molecular distribution of the various fluid molecules within the pores, the hydration structure for solvated H₂S molecules, and the dynamical properties of the confined fluids. The simulation results demonstrate that confinement reduces the H₂S solubility in water and that the solubility increases with pore size. Analysis of spatial distribution functions suggests that these results are due to perturbations on the coordination of water molecules around H₂S due to confinement. Confinement is found to dampen the dynamical properties of aqueous H₂S as well. Comparing the results obtained for aqueous H₂S to those reported elsewhere for aqueous CH₄, it can be concluded that H₂S permeates hydrated slit-shaped silica nano-pores faster than CH₄. In addition to contributing to better understanding the behavior of fluids in subsurface formations, these observations could also have important implications for developing new natural gas sweetening technologies.

Keywords: confinement, interfacial properties, molecular dynamic simulation, sub-surface formations

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Authors: Andrea J. Alarcón, Maxime Daulat, Raydel Lorenzo, Renato P. Da Cunha, Pierre Breul

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Brazil has increased the use of renewable energy during the last years. Due to its sunshine and large surface area, photovoltaic panels founded in helical piles have been used to produce solar energy. Since Brazilian territory is mainly cover by highly porous structured tropical soils, when the helical piles are installed this structure is broken and its soil properties are modified. Considering the special characteristics of these soils, helical foundations behavior must be extensively studied. The first objective of this work is to determine the most suitable method to estimate the tensile capacity of helical piles in tropical soils. The second objective is to simulate the behavior of these piles in tropical soil. To obtain the rupture to assess load-displacement curves and the ultimate load, also a numerical modelling using Plaxis software was conducted. Lastly, the ultimate load and the load-displacements curves are compared with experimental values to validate the implemented model.

Keywords: finite element, helical piles, modelling, tropical soil, uplift capacity

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Authors: M. M. El-Awad

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This paper deals with the introduction of thermal-design optimisation to engineering students by using Microsoft's Excel as a modelling platform. Thermal-design optimisation is an iterative process which involves the evaluation of many thermo-physical properties that vary with temperature and/or pressure. Therefore, suitable modelling software, such as Engineering Equation Solver (EES) or Interactive Thermodynamics (IT), is usually used for this purpose. However, such proprietary applications may not be available to many educational institutions in developing countries. This paper presents a simple thermal-design case that demonstrates how the principles of thermo-fluids and economics can be jointly applied so as to find an optimum solution to a thermal-design problem. The paper describes the solution steps and provides all the equations needed to solve the case with Microsoft Excel. The paper also highlights the advantage of using VBA (Visual Basic for Applications) for developing user-defined functions when repetitive or complex calculations are met. VBA makes Excel a powerful, yet affordable, the computational platform for introducing various engineering principles.

Keywords: engineering education, thermal design, Excel, VBA, user-defined functions

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Authors: Vimi Jham

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The banking sector has undergone tremendous change in all forms of service it provides to its customers. The efforts of the banks is to avoid customer defection and lead to customer satisfaction. The purpose of the study was to examine the linkages among the constructs such as customer perceived service quality, perceived service recovery quality and customer satisfaction in the banking industry. The moderating effect of negative brand perception due to service failure on recovery satisfaction were investigated. Random sampling methods are used to draw the sample from the population. Data was collected from 262 banking customers and were analyzed with the help of structural equation modelling approach using Smart PLS to understand the relationship among variables being studied. The results of the study contribute to the research by proving that customer service recovery satisfaction is dependent on customer perceived service quality and the moderating effect of negative brand perception due to service failure was insignificant.

Keywords: service recovery satisfaction, perceived service recovery quality, perceived service quality, structural equation modelling

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Authors: Sakura Ganegama Bogodage, Andrew Yee Tat Leung

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This paper describes experimental, Computational Fluid Dynamics (CFD) and theoretical analysis of a cyclone performance, operated 1.0 g/m3 solid loading rate, at two different inlet velocities (5 m/s and 10 m/s). Comparing experimental results with theoretical and CFD simulation results, it is pronounced that the influence of solid in processing flow is significant than expected. Experimental studies based on gas- solid flows of cyclone separators are complicated as they required advanced sensitive measuring techniques, especially flow characteristics. Thus, CFD modelling and theoretical analysis are economical in analyzing cyclone separator performance but detailed clarifications of the application of these in cyclone separator performance evaluation is not yet discussed. The present study shows the limitations of influencing parameters of CFD and theoretical considerations, comparing experimental results and flow characteristics from CFD modelling.

Keywords: cyclone performance, inlet velocity, pressure drop, solid loading rate

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Authors: Elizabeth O. Odewale, Sachithra T. Wanasinghe, Aaron S. Rury

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Cavity polaritons form when molecular excitons strongly couple to photons in carefully constructed optical cavities. These polaritons, which are hybrid light-matter states possessing a unique combination of photonic and excitonic properties, present the opportunity to manipulate the properties of various semiconductor materials. The systematic manipulation of materials through polariton formation could potentially improve the functionalities of many optoelectronic devices such as lasers, light-emitting diodes, photon-based quantum computers, and solar cells. However, the prospects of leveraging polariton formation for novel devices and device operation depend on more complete connections between the properties of molecular chromophores, and the hybrid light-matter states they form, which remains an outstanding scientific goal. Specifically, for most optoelectronic applications, it is paramount to understand how polariton formation affects the spectra of light absorbed by molecules coupled strongly to cavity photons. An essential feature of a polariton state is its dispersive energy, which occurs due to the enhanced spatial delocalization of the polaritons relative to bare molecules. To leverage the spatial delocalization of cavity polaritons, angle-resolved photoluminescence excitation spectroscopy was employed in characterizing light emission from the polaritonic states. Using lasers of appropriate energies, the polariton branches were resonantly excited to understand how molecular light absorption changes under different strong light-matter coupling conditions. Since an excited state has a finite lifetime, the photon absorbed by the polariton decays non-radiatively into lower-lying molecular states, from which radiative relaxation to the ground state occurs. The resulting fluorescence is collected across several angles of excitation incidence. By modeling the behavior of the light emission observed from the lower-lying molecular state and combining this result with the output of angle-resolved transmission measurements, inferences are drawn about how the behavior of molecules changes when they form polaritons. These results show how the intrinsic properties of molecules, such as the excitonic lifetime, affect the rate at which the polaritonic states relax. While it is true that the lifetime of the photon mediates the rate of relaxation in a cavity, the results from this study provide evidence that the lifetime of the molecular exciton also limits the rate of polariton relaxation.

Keywords: flourescece, molecules in cavityies, optical cavity, photoluminescence excitation, spectroscopy, strong coupling

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Authors: Matthew John F. Sino Cruz, Sarah Jane M. Ferrer, Janice C. Francisco

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COVID-19 pandemic has affected more than 114 countries all over the world since it was considered a global health concern in 2020. Different sectors, including education, have shifted to remote/distant setups to follow the guidelines set to prevent the spread of the disease. One of the higher education institutes which shifted to remote setup is the Pangasinan State University (PSU). In order to continue providing quality instructions to the students, PSU designed Flexible Learning Model to still provide services to its stakeholders amidst the pandemic. The model covers the redesigning of delivering instructions in remote setup and the technology needed to support these adjustments. The primary goal of this study is to determine the insights of the PSU – Bayambang students towards the remote setup implemented during the pandemic and how they perceived the initiatives employed in relation to their experiences in flexible learning. In this study, the topic modelling approach was implemented using Latent Dirichlet Allocation. The dataset used in the study. The results show that the most common concern of the students includes time and resource management, poor internet connection issues, and difficulty coping with the flexible learning modality. Furthermore, the findings of the study can be used as one of the bases for the administration to review and improve the policies and initiatives implemented during the pandemic in relation to remote service delivery. In addition, further studies can be conducted to determine the overall sentiment of the other stakeholders in the policies implemented at the University.

Keywords: COVID-19, topic modelling, students’ sentiment, flexible learning, Latent Dirichlet allocation

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Authors: Hashim Isam Jameel Al-Safi, P. Ranjan Sarukkalige

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Climate change is likely to impact the Australian continent by changing the trends of rainfall, increasing temperature, and affecting the accessibility of water quantity and quality. This study investigates the possible impacts of future climate change on the hydrological system of the Harvey River catchment in Western Australia by using the conceptual modelling approach (HBV mode). Daily observations of rainfall and temperature and the long-term monthly mean potential evapotranspiration, from six weather stations, were available for the period (1961-2015). The observed streamflow data at Clifton Park gauging station for 33 years (1983-2015) in line with the observed climate variables were used to run, calibrate and validate the HBV-model prior to the simulation process. The calibrated model was then forced with the downscaled future climate signals from a multi-model ensemble of fifteen GCMs of the CMIP3 model under three emission scenarios (A2, A1B and B1) to simulate the future runoff at the catchment outlet. Two periods were selected to represent the future climate conditions including the mid (2046-2065) and late (2080-2099) of the 21^st century. A control run, with the reference climate period (1981-2000), was used to represent the current climate status. The modelling outcomes show an evident reduction in the mean annual streamflow during the mid of this century particularly for the A1B scenario relative to the control run. Toward the end of the century, all scenarios show a relatively high reduction trends in the mean annual streamflow, especially the A1B scenario, compared to the control run. The decline in the mean annual streamflow ranged between 4-15% during the mid of the current century and 9-42% by the end of the century.

Keywords: climate change impact, Harvey catchment, HBV model, hydrological modelling, GCMs, LARS-WG

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Authors: Adel A. Ghobbar, Varun Raman

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The Corrective maintenance of components and systems is a problem plaguing almost every industry in the world today. Train operators’ and the maintenance repair and overhaul subsidiary of the Dutch railway company is also facing this problem. A considerable portion of the maintenance activities carried out by the company are unscheduled. This, in turn, severely stresses and stretches the workforce and resources available. One possible solution is to have a robust preventive maintenance plan. The other possible solution is to plan maintenance based on real-time data obtained from sensor-based ‘Health and Usage Monitoring Systems.’ The former has been investigated in this paper. The preventive maintenance model developed for train operator will subsequently be extended, to tackle the unscheduled maintenance problem also affecting the aerospace industry. The extension of the model to the aerospace sector will be dealt with in the second part of the research, and it would, in turn, validate the soundness of the model developed. Thus, there are distinct areas that will be addressed in this paper, including the mathematical modelling of preventive maintenance and optimization based on cost and system availability. The results of this research will help an organization to choose the right maintenance strategy, allowing it to save considerable sums of money as opposed to overspending under the guise of maintaining high asset availability. The concept of delay time modelling was used to address the practical problem of unscheduled maintenance in this paper. The delay time modelling can be used to help with support planning for a given asset. The model was run using MATLAB, and the results are shown that the ideal inspection intervals computed using the extended from a minimal cost perspective were 29 days, and from a minimum downtime, perspective was 14 days. Risk matrix integration was constructed to represent the risk in terms of the probability of a fault leading to breakdown maintenance and its consequences in terms of maintenance cost. Thus, the choice of an optimal inspection interval of 29 days, resulted in a cost of approximately 50 Euros and the corresponding value of b(T) was 0.011. These values ensure that the risk associated with component X being maintained at an inspection interval of 29 days is more than acceptable. Thus, a switch in maintenance frequency from 90 days to 29 days would be optimal from the point of view of cost, downtime and risk.

Keywords: delay time modelling, unscheduled maintenance, reliability, maintainability, availability

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Authors: Thomas Elliot, Javier Babi Almenar, Benedetto Rugani

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The integration of urban metabolism (UM) with spatially explicit ecosystem service (ES) stocks has the potential to advance sustainable urban development. It will correct the lack of spatially specificity of current urban metabolism models. Furthermore, it will include into UM not only the physical properties of material and energy stocks and flows, but also the implications to the natural capital that provides and maintains human well-being. This paper presents the first stages of a modelling framework by which urban planners can assess spatially the trade-offs of ES flows resulting from urban interventions of different character and scale. This framework allows for a multi-region assessment which takes into account sustainability burdens consequent to an urban planning event occurring elsewhere in the environment. The urban boundary is defined as the Functional Urban Audit (FUA) method to account for trans-administrative ES flows. ES are mapped using CORINE land use within the FUA. These stocks and flows are incorporated into a UM assessment method to demonstrate the transfer and flux of ES arising from different urban planning implementations.

Keywords: ecological economics, ecosystem services, spatial planning, urban metabolism

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Authors: J. A. Ujam, J. L. Chukwuneke, C. H. Achebe, G. O. R. Ikwu

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This work investigates the effect of head and bucket splitter angle on the power output of a pelton turbine (water turbine), so as to boost the efficiency of Hydro-electric power generation systems. A simulation program was developed using MatLab to depict the force generated by the bucket as the water jet strikes the existing splitter angle (100 to 150) and predicted (10 to 250) splitter angles. Result shows that in addition to the existing splitter angle, six more angles have been investigated for the two operating conditions to give maximum power. The angles are 250, 60 and 190 for high head and low flow with increased pressure while low head and high flow with decreased pressure are 230, 210 and 30 in order of the maximum generating power. The Turbine power output for simulation was more than that of the experiment. This was as a result of their head conditions and the bucket splitter angle.

Keywords: bucket splitter angle, force, head, modelling, pelton turbine, power output, shaft output

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Authors: Divine Agozie, Muesser Nat, Eric Afful-Dadzie

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This examination attempts an analysis of the effect of business intelligence and analytics (BI&A) capabilities on organizational role stressors and the implications of such an effect on performance. Two hundred twenty-eight responses gathered from seventy-six firms across Ghana were analyzed using the Partial Least Squares Structural Equation Modelling (PLS-SEM) approach to validate the hypothesized relationships identified in the research model. Findings suggest both endogenous and exogenous dependencies of the sensing capability on the multiple role requirements of personnel. Further, transforming capability increases role conflict, whereas driving capability of BI&A systems impacts role conflict and role ambiguity. This study poses many practical insights to firms seeking to acquire analytics capabilities to drive performance and data-driven decision-making. It is important for firms to consider balancing role changes and task requirements before implementing and post-implementation stages of BI&A innovations.

Keywords: business intelligence and analytics, dynamic capabilities view, organizational stressors, structural equation modelling

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Authors: Akarsh Verma, Avinash Parashar

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The aim of this article is to study the effects of hydroxyl functional group on the mechanical strength and fracture toughness of graphene. This functional group forms the backbone of intrinsic atomic structure of graphene oxide (GO). Molecular dynamics-based simulations were performed in conjunction with reactive force field (ReaxFF) parameters to capture the mode-I fracture toughness of hydroxyl functionalised graphene. Moreover, these simulations helped in concluding that spatial distribution and concentration of hydroxyl functional group significantly affects the fracture morphology of graphene nanosheet. In contrast to literature investigations, atomistic simulations predicted a transition in the failure morphology of hydroxyl functionalised graphene from brittle to ductile as a function of its spatial distribution on graphene sheet.

Keywords: graphene, graphene oxide, ReaxFF, molecular dynamics

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Authors: Titus A. Beu

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Many modern gene-delivery protocols rely on condensed complexes of DNA with polycations to introduce the genetic payload into cells by endocytosis. In particular, polyethyleneimine (PEI) stands out by a high buffering capacity (enabling the efficient condensation of DNA) and relatively simple fabrication. Realistic computational studies can offer essential insights into the formation process of DNA-PEI polyplexes, providing hints on efficient designs and engineering routes. We present comprehensive computational investigations of solvated PEI and DNA-PEI polyplexes involving calculations at three levels: ab initio, all-atom (AA), and coarse-grained (CG) molecular mechanics. In the first stage, we developed a rigorous AA CHARMM (Chemistry at Harvard Macromolecular Mechanics) force field (FF) for PEI on the basis of accurate ab initio calculations on protonated model pentamers. We validated this atomistic FF by matching the results of extensive molecular dynamics (MD) simulations of structural and dynamical properties of PEI with experimental data. In a second stage, we developed a CG MARTINI FF for PEI by Boltzmann inversion techniques from bead-based probability distributions obtained from AA simulations and ensuring an optimal match between the AA and CG structural and dynamical properties. In a third stage, we combined the developed CG FF for PEI with the standard MARTINI FF for DNA and performed comprehensive CG simulations of DNA-PEI complex formation and condensation. Various technical aspects which are crucial for the realistic modeling of DNA-PEI polyplexes, such as options of treating electrostatics and the relevance of polarizable water models, are discussed in detail. Massive CG simulations (with up to 500 000 beads) shed light on the mechanism and provide time scales for DNA polyplex formation independence of PEI chain size and protonation pattern. The DNA-PEI condensation mechanism is shown to primarily rely on the formation of DNA bundles, rather than by changes of the DNA-strand curvature. The gained insights are expected to be of significant help for designing effective gene-delivery applications.

Keywords: DNA condensation, gene-delivery, polyethylene-imine, molecular dynamics.

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Authors: Ebraheem Al-Jouri, Youssef Abu-Ahmad, Ramasamy Srinivasan

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The parasitoid, Diadegma semiclausum (Hymenoptera: Ichneumonidae) is one of the most effective exotic parasitoids of diamondback moth (DBM), Plutella xylostella in the lowland areas of Homs, Syria. Molecular evolution studies are useful tools to shed light on the molecular bases of insect geographical spread and adaptation to new hosts and environment and for designing better control strategies. In this study, molecular evolution analysis was performed based on the 42 nuclear internal transcribed spacer-2 (ITS2) sequences representing the D. semiclausum and eight other Diadegma spp. from Syria and worldwide. Possible recombination events were identified by RDP4 program. Four potential recombinants of the American D. insulare and D. fenestrale (Jeju) were detected. After detecting and removing recombinant sequences, the ratio of non-synonymous (dN) to synonymous (dS) substitutions per site (dN/dS=ɷ) has been used to identify codon positions involved in adaptive processes. Bayesian techniques were applied to detect selective pressures at a codon level by using five different approaches including: fixed effects likelihood (FEL), internal fixed effects likelihood (IFEL), random effects method (REL), mixed effects model of evolution (MEME) and Program analysis of maximum liklehood (PAML). Among the 40 positively selected amino acids (aa) that differed significantly between clades of Diadegma species, three aa under positive selection were only identified in D. semiclausum. Additionally, all D. semiclausum branches tree were highly found under episodic diversifying selection (EDS) at p≤0.05. Our study provide evidence that both recombination and positive selection have contributed to the molecular diversity of Diadegma spp. and highlights the significant contribution of D. semiclausum in adaptive evolution and influence the fitness in the DBM parasitoid.

Keywords: diadegma sp, DBM, ITS2, phylogeny, recombination, dN/dS, evolution, positive selection

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Authors: Zain Ul Abdin, Mirza Aizaz Asim, Rao Sohail Ahmad Khan, Luqman Amrao, Fiaz Hussain, Hasooba Hira, Saqi Kosar Abbas

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The success of Integrated vector management programmes mainly depends on the correct identification of insect vector species involved in vector borne diseases. Based on molecular data the most important insect species involved as vectors for Zoonotic diseases in Pakistan were identified. The precise and accurate identification of such type of organism is only possible through molecular based techniques like “DNA barcoding”. Morphological species identification in insects at any life stage, is very challenging, therefore, DNA barcoding was used as a tool for rapid and accurate species identification in a wide variety of taxa across the globe and parallel studies revealed that DNA barcoding data can be effectively used in resolving taxonomic ambiguities, detection of cryptic diversity, invasion biology, description of new species etc. A comprehensive survey was carried out for the collection of insects (both adult and immature stages) in district Faisalabad, Pakistan and their DNA was extracted and mitochondrial cytochrome oxidase subunit I (COI-59) barcode sequences was used for molecular identification of immature and adult life stage.This preliminary research work opens new frontiers for developing sustainable insect vectors management programmes for saving lives of mankind from fatal diseases.

Keywords: zoonotic diseases, cytochrome oxidase, and insect vectors, CO1

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Authors: Leila Trabelsi

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The urbanization of Information Systems (IS) is an effective approach to master the complexity of the organization. It strengthens the coherence of IS and aligns it with the business strategy. Moreover, this approach has significant advantages such as reducing Information Technologies (IT) costs, enhancing the IS position in a competitive environment and ensuring the scalability of the IS through the integration of technological innovations. Therefore, the urbanization is considered as a business strategic decision. Thus, its embedding becomes a necessity in order to improve the IS practice. However, there is a lack of experimental cases studying meta-modelling of Urbanized Information System (UIS). The aim of this paper addresses new urbanization content meta-model which permits modelling, testing and taking into consideration organizational aspects. This methodological framework is structured according to two main abstraction levels, a conceptual level and an operational level. For each of these levels, different models are proposed and presented. The proposed model for has been empirically tested on company. The findings of this paper present an experimental study of urbanization meta-model. The paper points out the significant relationships between dimensions and their evolution.

Keywords: urbanization, information systems, enterprise architecture, meta-model

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Authors: Hanaa M. Abu El Einin, Ahmed T. Sharaf El- Din

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Biomphalaria snails play an integral role in the transmission of Schistosoma mansoni, the causative agent for human schistosomiasis. Two species of Biomphalaria were reported from Egypt, Biomphalaria alexandrina and Biomphalaria glabrata, and later on a hybrid of B. alexandrina and B. glabrata was reported in streams at Nile Delta. All were known to be excellent hosts of S. mansoni. Host-parasite relationship can be viewed in terms of snail susceptibility and parasite infectivity. The objective of this study will highlight the progress that has been made in using molecular approaches to describe the correct identification of snail species that participating in transmission of schistosomiasis, rapid diagnose of infection in addition to susceptibility and resistance type. Snails were identified using of molecular methods involving Randomly Amplified Polymorphic DNA (RAPD), Polymerase Chain Reaction, Restriction Fragment Length Polymorphisms (PCR-RFLP) and Species - specific- PCR. Molecular approaches to diagnose parasite in snails from Egypt: Nested PCR assay and small subunit (SSU) rRNA gene. Also RAPD PCR for study susceptible and resistance phenotype. The results showed that RAPD- PCR, PCR-RFLP and species-specific-PCR techniques were confirmed that: no evidence for the presence of B. glabrata in Egypt, All Biomphalaria snails collected identified as B. alexandrina snail i-e B alexandrinia is a common and no evidence for hybridization with B. glabrata. The adopted specific nested PCR assay revealed much higher sensitivity which enables the detection of S. mansoni infected snails down to 3 days post infection. Nested PCR method for detection of infected snails using S. mansoni fructose -1,6- bisphosphate aldolase (SMALDO) primer, these primers are specific only for S. mansoni and not cross reactive with other schistosomes or molluscan aldolases Nested PCR for such gene is sensitive enough to detect one cercariae. Genetic variations between B. alexandrina strains that are susceptible and resistant to Schistosoma infec¬tion using a RAPD-PCR showed that 39.8% of the examined snails collected from the field were resistant, while 60.2% of these snails showed high infection rates. In conclusion the genetics of the intermediate host plays a more important role in the epidemiological control of schistosomiasis.

Keywords: biomphalaria, molecular differentiation, parasite detection, schistosomiasis

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Authors: Edwin Cartledge, Jack Clark, Mazaher Molaei-Chalchooghi

Abstract:

The mixing in the crystallization step of active pharmaceutical ingredient manufacturers was studied via advanced modeling tools to enable a successful scale-up. A virtual representation of the vessel was created, and computational fluid dynamics were used to simulate multiphase flow and, thus, the mixing environment within this vessel. The study identified a significant dead zone in the vessel underneath the impeller and found that increasing the impeller speed and power did not improve the mixing. A series of sensitivity analyses found that to improve mixing, the vessel had to be redesigned, and found that optimal mixing could be obtained by adding two extra cylindrical baffles. The same two baffles from the simulated environment were then constructed and added to the process vessel. By identifying these potential issues before starting the manufacture and modifying the vessel to ensure good mixing, this study mitigated a failed crystallization and potential batch disposal, which could have resulted in a significant loss of high-value material.

Keywords: active pharmaceutical ingredient, baffles, computational fluid dynamics, mixing, modelling

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Authors: Somayeh Akrami, Habib Onsori, Elham Tahmassebian

Abstract:

Species of Anemone narcissiflora is belonged to Anemone genus of Ranunculaceae family. This species has two subspecies named narcissiflora and willdenowii which the latest is recorded in Iran in 2010. Some samples of A. narcissiflora is gathered from kuhkamar-zonouz region of East -Azerbaijan province, Iran to study the genetic diversity of the species by using RAPD molecular markers, and estimation of genetic diversity were evaluated with the using 10mer RAPD primers by PCR-RAPD method. 39 polymorphic bands were produced from the six primers used in this technique that the maximum band is related to the RP1 primer, the lowest band is related to the RP7 and the average band for all primers were 6.5 polymorphic bands. Cluster analysis of samples in done by UPGMA method in NTSYSpc 2.02 software. Dendrogram resulting from migrating bands showed that the studied samples can be divided into two groups. The first group includes samples with 1-2 flowers and the second group consists of two sub-groups which the first subgroup consists of samples with 3-5 flowers, and the second subgroup consists of samples with 6-7 flowers. The results of the comparison and analysis of the data obtained from RAPD technique and similarity matrix represents the genetic variation between collected samples. This study shows that RAPD markers can determine the polymorphisms between different genotypes of A. narcissiflora and their hybrids. So RAPD technique can serve as a suitable molecular method to determine the genetic diversity of samples.

Keywords: Anemone narcissiflora, genetic diversity, RAPD-PCR

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Authors: Moien Mojabi, Aurelien Hospital, Daniel Potts, Chris Young, Albert Leung

Abstract:

The wave analysis is an integral part of the hydrotechnical assessment carried out during the permitting and design phases for coastal structures, such as marinas. This analysis aims in quantifying: i) the Suitability of the coastal structure design against Small Craft Harbour wave tranquility safety criterion; ii) Potential environmental impacts of the structure (e.g., effect on wave, flow, and sediment transport); iii) Mooring and dock design and iv) Requirements set by regulatory agency’s (e.g., WSA section 11 application). While a complex three-dimensional hydrodynamic modelling approach can be applied on large-scale projects, the need for an efficient and reliable wave analysis method suitable for smaller scale marina projects was identified. As a result, Tetra Tech has developed and applied an integrated analysis framework (hereafter TT approach), which takes the advantage of the state-of-the-art numerical models while preserving the level of simplicity that fits smaller scale projects. The present paper aims to describe the TT approach and highlight the key advantages of using this integrated framework in lake marina projects. The core of this methodology is made by integrating wind, water level, bathymetry, and structure geometry data. To respond to the needs of specific projects, several add-on modules have been added to the core of the TT approach. The main advantages of this method over the simplified analytical approaches are i) Accounting for the proper physics of the lake through the modelling of the entire lake (capturing real lake geometry) instead of a simplified fetch approach; ii) Providing a more realistic representation of the waves by modelling random waves instead of monochromatic waves; iii) Modelling wave-structure interaction (e.g. wave transmission/reflection application for floating structures and piles amongst others); iv) Accounting for wave interaction with the lakebed (e.g. bottom friction, refraction, and breaking); v) Providing the inputs for flow and sediment transport assessment at the project site; vi) Taking in consideration historical and geographical variations of the wind field; and vii) Independence of the scale of the reservoir under study. Overall, in comparison with simplified analytical approaches, this integrated framework provides a more realistic and reliable estimation of wave parameters (and its spatial distribution) in lake marinas, leading to a realistic hydrotechnical assessment accessible to any project size, from the development of a new marina to marina expansion and pile replacement. Tetra Tech has successfully utilized this approach since many years in the Okanagan area.

Keywords: wave modelling, wind-wave, extreme value analysis, marina

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Authors: Richa Mardianingrum, Srie R. N. Endah

Abstract:

In this research, we have designed four isoniazid derivatives i.e., isonicotinohydrazide (1-isonicotinoyl semicarbazide, 1-thiosemi isonicotinoyl carbazide, N '-(1,3-dimethyl-1 h-pyrazole-5-carbonyl) isonicotino hydrazide, and N '-(1,2,3- 4-thiadiazole-carbonyl) isonicotinohydrazide. The docking and molecular dynamic have performed to them in order to study its interaction with Mycobacterium tuberculosis Enoyl-Acyl Carrier Protein Reductase (InhA). Based on this research, all of the compounds were predicted to have a stable interaction with Mycobacterium tuberculosis Enoyl-Acyl Carrier Protein Reductase (INHA) receptor, so they could be used as an anti-tuberculosis drug candidate.

Keywords: anti-tuberculosis, docking, Inhibin alpha subunit, InhA, inhibition, synthesis, isonicotinohydrazide

Procedia PDF Downloads 180

Authors: Khabat Barkhordari

Abstract:

Hepatitis delta virus (HDV) is a RNA virus that needs the function of hepatitis B virus (HBV) for its propagation and assembly. Infection by HDV can occur spontaneously with HBV infection and cause acute hepatitis or develop as secondary infection in HBV suffering patients. Based on genome sequence analysis, HDV has several genotypes which show broad geographic and diverse clinical features. The aim of current study is determine the molecular epidemiology of hepatitis delta virus genotype in patients with positive HBsAg among different ethnic groups of Iran. This systematic review study reviews the results of different studies which examined 2000 Iranian patients with HBV infection from 2010 to 2015. Among 2000 patients in this study, 16.75 % were containing anti-HDV antibody and HDV RNA was found in just 1.75% cases. All of positive cases also have genotype I.

Keywords: HDV, genotype, epidemiology, distribution

Procedia PDF Downloads 275