Search results for: free-surface flow simulation
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 8882

Search results for: free-surface flow simulation

1322 Multiscale Hub: An Open-Source Framework for Practical Atomistic-To-Continuum Coupling

Authors: Masoud Safdari, Jacob Fish

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Despite vast amount of existing theoretical knowledge, the implementation of a universal multiscale modeling, analysis, and simulation software framework remains challenging. Existing multiscale software and solutions are often domain-specific, closed-source and mandate a high-level of experience and skills in both multiscale analysis and programming. Furthermore, tools currently existing for Atomistic-to-Continuum (AtC) multiscaling are developed with the assumptions such as accessibility of high-performance computing facilities to the users. These issues mentioned plus many other challenges have reduced the adoption of multiscale in academia and especially industry. In the current work, we introduce Multiscale Hub (MsHub), an effort towards making AtC more accessible through cloud services. As a joint effort between academia and industry, MsHub provides a universal web-enabled framework for practical multiscaling. Developed on top of universally acclaimed scientific programming language Python, the package currently provides an open-source, comprehensive, easy-to-use framework for AtC coupling. MsHub offers an easy to use interface to prominent molecular dynamics and multiphysics continuum mechanics packages such as LAMMPS and MFEM (a free, lightweight, scalable C++ library for finite element methods). In this work, we first report on the design philosophy of MsHub, challenges identified and issues faced regarding its implementation. MsHub takes the advantage of a comprehensive set of tools and algorithms developed for AtC that can be used for a variety of governing physics. We then briefly report key AtC algorithms implemented in MsHub. Finally, we conclude with a few examples illustrating the capabilities of the package and its future directions.

Keywords: atomistic, continuum, coupling, multiscale

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1321 Bias-Corrected Estimation Methods for Receiver Operating Characteristic Surface

Authors: Khanh To Duc, Monica Chiogna, Gianfranco Adimari

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With three diagnostic categories, assessment of the performance of diagnostic tests is achieved by the analysis of the receiver operating characteristic (ROC) surface, which generalizes the ROC curve for binary diagnostic outcomes. The volume under the ROC surface (VUS) is a summary index usually employed for measuring the overall diagnostic accuracy. When the true disease status can be exactly assessed by means of a gold standard (GS) test, unbiased nonparametric estimators of the ROC surface and VUS are easily obtained. In practice, unfortunately, disease status verification via the GS test could be unavailable for all study subjects, due to the expensiveness or invasiveness of the GS test. Thus, often only a subset of patients undergoes disease verification. Statistical evaluations of diagnostic accuracy based only on data from subjects with verified disease status are typically biased. This bias is known as verification bias. Here, we consider the problem of correcting for verification bias when continuous diagnostic tests for three-class disease status are considered. We assume that selection for disease verification does not depend on disease status, given test results and other observed covariates, i.e., we assume that the true disease status, when missing, is missing at random. Under this assumption, we discuss several solutions for ROC surface analysis based on imputation and re-weighting methods. In particular, verification bias-corrected estimators of the ROC surface and of VUS are proposed, namely, full imputation, mean score imputation, inverse probability weighting and semiparametric efficient estimators. Consistency and asymptotic normality of the proposed estimators are established, and their finite sample behavior is investigated by means of Monte Carlo simulation studies. Two illustrations using real datasets are also given.

Keywords: imputation, missing at random, inverse probability weighting, ROC surface analysis

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1320 Fuzzy Climate Control System for Hydroponic Green Forage Production

Authors: Germán Díaz Flórez, Carlos Alberto Olvera Olvera, Domingo José Gómez Meléndez, Francisco Eneldo López Monteagudo

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In recent decades, population growth has exerted great pressure on natural resources. Two of the most scarce and difficult to obtain resources, arable land, and water, are closely interrelated, to the satisfaction of the demand for food production. In Mexico, the agricultural sector uses more than 70% of water consumption. Therefore, maximize the efficiency of current production systems is inescapable. It is essential to utilize techniques and tools that will enable us to the significant savings of water, labor and fertilizer. In this study, we present a production module of hydroponic green forage (HGF), which is a viable alternative in the production of livestock feed in the semi-arid and arid zones. The equipment in addition to having a forage production module, has a climate and irrigation control system that operated with photovoltaics. The climate control, irrigation and power management is based on fuzzy control techniques. The fuzzy control provides an accurate method in the design of controllers for nonlinear dynamic physical phenomena such as temperature and humidity, besides other as lighting level, aeration and irrigation control using heuristic information. In this working, firstly refers to the production of the hydroponic green forage, suitable weather conditions and fertigation subsequently presents the design of the production module and the design of the controller. A simulation of the behavior of the production module and the end results of actual operation of the equipment are presented, demonstrating its easy design, flexibility, robustness and low cost that represents this equipment in the primary sector.

Keywords: fuzzy, climate control system, hydroponic green forage, forage production module

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1319 A Three-Dimensional TLM Simulation Method for Thermal Effect in PV-Solar Cells

Authors: R. Hocine, A. Boudjemai, A. Amrani, K. Belkacemi

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Temperature rising is a negative factor in almost all systems. It could cause by self heating or ambient temperature. In solar photovoltaic cells this temperature rising affects on the behavior of cells. The ability of a PV module to withstand the effects of periodic hot-spot heating that occurs when cells are operated under reverse biased conditions is closely related to the properties of the cell semi-conductor material. In addition, the thermal effect also influences the estimation of the maximum power point (MPP) and electrical parameters for the PV modules, such as maximum output power, maximum conversion efficiency, internal efficiency, reliability, and lifetime. The cells junction temperature is a critical parameter that significantly affects the electrical characteristics of PV modules. For practical applications of PV modules, it is very important to accurately estimate the junction temperature of PV modules and analyze the thermal characteristics of the PV modules. Once the temperature variation is taken into account, we can then acquire a more accurate MPP for the PV modules, and the maximum utilization efficiency of the PV modules can also be further achieved. In this paper, the three-Dimensional Transmission Line Matrix (3D-TLM) method was used to map the surface temperature distribution of solar cells while in the reverse bias mode. It was observed that some cells exhibited an inhomogeneity of the surface temperature resulting in localized heating (hot-spot). This hot-spot heating causes irreversible destruction of the solar cell structure. Hot spots can have a deleterious impact on the total solar modules if individual solar cells are heated. So, the results show clearly that the solar cells are capable of self-generating considerable amounts of heat that should be dissipated very quickly to increase PV module's lifetime.

Keywords: thermal effect, conduction, heat dissipation, thermal conductivity, solar cell, PV module, nodes, 3D-TLM

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1318 Determination of Optimum Conditions for the Leaching of Oxidized Copper Ores with Ammonium Nitrate

Authors: Javier Paul Montalvo Andia, Adriana Larrea Valdivia, Adolfo Pillihuaman Zambrano

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The most common lixiviant in the leaching process of copper minerals is H₂SO₄, however, the current situation requires more environmentally friendly reagents and in certain situations that have a lower consumption due to the presence of undesirable gangue as muscovite or kaolinite that can make the process unfeasible. The present work studied the leaching of an oxidized copper mineral in an aqueous solution of ammonium nitrate, in order to obtain the optimum leaching conditions of the copper contained in the malachite mineral from Peru. The copper ore studied comes from a deposit in southern Peru and was characterized by X-ray diffractometer, inductively coupled-plasma emission spectrometer (ICP-OES) and atomic absorption spectrophotometry (AAS). The experiments were developed in batch reactor of 600 mL where the parameters as; temperature, pH, ammonium nitrate concentration, particle size and stirring speed were controlled according to experimental planning. The sample solution was analyzed for copper by atomic absorption spectrophotometry (AAS). A simulation in the HSC Chemistry 6.0 program showed that the predominance of the copper compounds of a Cu-H₂O aqueous system is altered by the presence in the system of ammonium complexes, the compound being thermodynamically more stable Cu(NH3)₄²⁺, which predominates in pH ranges from 8.5 to 10 at a temperature of 25 °C. The optimum conditions for copper leaching of the malachite mineral were a stirring speed of 600 rpm, an ammonium nitrate concentration of 4M, a particle diameter of 53 um and temperature of 62 °C. These results showed that the leaching of copper increases with increasing concentration of the ammonium solution, increasing the stirring rate, increasing the temperature and decreasing the particle diameter. Finally, the recovery of copper in optimum conditions was above 80%.

Keywords: ammonium nitrate, malachite, copper oxide, leaching

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1317 Effects of Small Impoundments on Leaf Litter Decomposition and Methane Derived Carbon in the Benthic Foodweb in Streams

Authors: John Gichimu Mbaka, Jan Helmrich Martin von Baumbach, Celia Somlai, Denis Köpfer, Andreas Maeck, Andreas Lorke, Ralf Schäfer

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Leaf litter decomposition is an important process providing energy to biotic communities. Additionally, methane gas (CH4) has been identified as an important alternative source of carbon and energy in some freshwater food webs.Flow regulation and dams can strongly alter freshwater ecosystems, but little is known about the effect of small impoundments on leaf litter decomposition and methane derived carbon in streams. In this study, we tested the effect of small water storage impoundments on leaf litter decomposition rates and methane derived carbon. Leaf litter decomposition rates were assessed by comparing treatment sites located close to nine impoundments (Rheinland Pfalz state, Germany) and reference sites located far away from the impoundments.CH4 concentrations were measured in eleven impoundments and correlated with the δ13C values of two subfamilies of chironomid larvae (i.e. Chironomini and Tanypodinae). Leaf litter break down rates were significantly lower in study sites located immediately above the impoundments, especially associated with a reduction in the abundance of shredders. Chironomini larvae had the lower mean δ13C values (‒29.2 to ‒25.5 ‰), than Tanypodinae larvae (‒26.9 to ‒25.3 ‰).No significant relationships were established between CH4 concentrations and δ13C values of chironomids (p> 0.05).Mean δ13C values of chironomid larvae (mean: ‒26.8‰, range: ‒ 29.2‰ to ‒ 25.3‰) were similar to those of sedimentary organic matter (SOM) (mean: ‒28.4‰, range: ‒ 29.3‰ to ‒ 27.1‰) and tree leaf litter (mean: ‒29.8 ‰, range: ‒ 30.5‰ to ‒ 29.1‰). In conclusion, this study demonstrates that small impoundments may have a negative effect on leaf litter decomposition in forest streams and that CH4 has limited influence on the benthic food web in stream impoundments.

Keywords: river functioning, chironomids, Alder tree, stable isotopes, methane oxidation, shredder

Procedia PDF Downloads 734
1316 AFM Probe Sensor Designed for Cellular Membrane Components

Authors: Sarmiza Stanca, Wolfgang Fritzsche, Christoph Krafft, Jürgen Popp

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Independent of the cell type a thin layer of a few nanometers thickness surrounds the cell interior as the cellular membrane. The transport of ions and molecules through the membrane is achieved in a very precise way by pores. Understanding the process of opening and closing the pores due to an electrochemical gradient across the membrane requires knowledge of the pore constitutive proteins. Recent reports prove the access to the molecular level of the cellular membrane by atomic force microscopy (AFM). This technique also permits an electrochemical study in the immediate vicinity of the tip. Specific molecules can be electrochemically localized in the natural cellular membrane. Our work aims to recognize the protein domains of the pores using an AFM probe as a miniaturized amperometric sensor, and to follow the protein behavior while changing the applied potential. The intensity of the current produced between the surface and the AFM probe is amplified and detected simultaneously with the surface imaging. The AFM probe plays the role of the working electrode and the substrate, a conductive glass on which the cells are grown, represent the counter electrode. For a better control of the electric potential on the probe, a third electrode Ag/AgCl wire is mounted in the circuit as a reference electrode. The working potential is applied between the electrodes with a programmable source and the current intensity in the circuit is recorded with a multimeter. The applied potential considers the overpotential at the electrode surface and the potential drop due to the current flow through the system. The reported method permits a high resolved electrochemical study of the protein domains on the living cell membrane. The amperometric map identifies areas of different current intensities on the pore depending on the applied potential. The reproducibility of this method is limited by the tip shape, the uncontrollable capacitance, which occurs at the apex and a potential local charge separation.

Keywords: AFM, sensor, membrane, pores, proteins

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1315 Numerical Assessment of Fire Characteristics with Bodies Engulfed in Hydrocarbon Pool Fire

Authors: Siva Kumar Bathina, Sudheer Siddapureddy

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Fires accident becomes even worse when the hazardous equipment like reactors or radioactive waste packages are engulfed in fire. In this work, large-eddy numerical fire simulations are performed using fire dynamic simulator to predict the thermal behavior of such bodies engulfed in hydrocarbon pool fires. A radiatively dominated 0.3 m circular burner with n-heptane as the fuel is considered in this work. The fire numerical simulation results without anybody inside the fire are validated with the reported experimental data. The comparison is in good agreement for different flame properties like predicted mass burning rate, flame height, time-averaged center-line temperature, time-averaged center-line velocity, puffing frequency, the irradiance at the surroundings, and the radiative heat feedback to the pool surface. Cask of different sizes is simulated with SS304L material. The results are independent of the material of the cask simulated as the adiabatic surface temperature concept is employed in this study. It is observed that the mass burning rate increases with the blockage ratio (3% ≤ B ≤ 32%). However, the change in this increment is reduced at higher blockage ratios (B > 14%). This is because the radiative heat feedback to the fuel surface is not only from the flame but also from the cask volume. As B increases, the volume of the cask increases and thereby increases the radiative contribution to the fuel surface. The radiative heat feedback in the case of the cask engulfed in the fire is increased by 2.5% to 31% compared to the fire without cask.

Keywords: adiabatic surface temperature, fire accidents, fire dynamic simulator, radiative heat feedback

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1314 Petrologic and Geochemical Characteristics of Marine Sand Strip in the Proterozoic Chuanlinggou Formation of the North China

Authors: Yue Feng, Chun-jiang Wang, Zhi-long Huang

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The study of the sedimentary environment of Mesoproterozoic marine deposits in North China has attracted special attention in recent years. It is not clear that the sedimentary environment and the cause of formation of the sandstone strip and its internal carbonate cements and pyrite in the Mesoproterozoic Chuanlinggou Formation in North China. In this study, drilling core samples in North China were identified by microscopy, and their petrological characteristics such as mineral composition and structure were identified. The geochemical data of carbon and oxygen isotopes, total organic carbon (TOC) contents and total sulfur (TS) contents were obtained by processing and analyzing the samples. The samples are mainly quartz particles with low compositional maturity, combined with low value of TOC, it shows that the sedimentary environment of the sandy clastic is a sandy littoral sedimentary environment with relative strong hydrodynamic force, and then the sandstone strip in black shale are formed by the deposition of gravity flow. Analysis of TS values reflect sandstone bands formed in hypoxic environments. The carbonate cements and the pyrite in the sandstone belt are authigenic. The carbon isotope values of authigenic carbonate cements are negatively biased in comparison with the carbonate isotope of carbonate rocks in the same period, but it is more biased than the carbon isotopic values of anaerobic oxidation of methane (AOM) genetic carbonate rocks. Authigenic pyrite may be mainly due to the formation of HS- by the action of bacterial sulfate reduction (BSR) and Fe²⁺, their causes are in contact. This indicates that authigenic carbonate cements are mainly carbonate precipitates formed but are significantly affected by the effects of AOM. Summary, the sedimentary environment of the sandstone zone in the Chuanlinggou Formation in the North China is a shallow sea facies with iron rich and anoxic.

Keywords: sandstone strip, sedimentary environment, authigenic carbonate cements, authigenic pyrite, The Chuanlinggou group, North China

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1313 Clean Sky 2 Project LiBAT: Light Battery Pack for High Power Applications in Aviation – Simulation Methods in Early Stage Design

Authors: Jan Dahlhaus, Alejandro Cardenas Miranda, Frederik Scholer, Maximilian Leonhardt, Matthias Moullion, Frank Beutenmuller, Julia Eckhardt, Josef Wasner, Frank Nittel, Sebastian Stoll, Devin Atukalp, Daniel Folgmann, Tobias Mayer, Obrad Dordevic, Paul Riley, Jean-Marc Le Peuvedic

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Electrical and hybrid aerospace technologies pose very challenging demands on the battery pack – especially with respect to weight and power. In the Clean Sky 2 research project LiBAT (funded by the EU), the consortium is currently building an ambitious prototype with state-of-the art cells that shows the potential of an intelligent pack design with a high level of integration, especially with respect to thermal management and power electronics. For the latter, innovative multi-level-inverter technology is used to realize the required power converting functions with reduced equipment. In this talk the key approaches and methods of the LiBat project will be presented and central results shown. Special focus will be set on the simulative methods used to support the early design and development stages from an overall system perspective. The applied methods can efficiently handle multiple domains and deal with different time and length scales, thus allowing the analysis and optimization of overall- or sub-system behavior. It will be shown how these simulations provide valuable information and insights for the efficient evaluation of concepts. As a result, the construction and iteration of hardware prototypes has been reduced and development cycles shortened.

Keywords: electric aircraft, battery, Li-ion, multi-level-inverter, Novec

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1312 River Catchment’s Demography and the Dynamics of Access to Clean Water in the Rural South Africa

Authors: Yiseyon Sunday Hosu, Motebang Dominic Vincent Nakin, Elphina N. Cishe

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Universal access to clean and safe drinking water and basic sanitation is one of the targets of the 6th Sustainable Development Goals (SDGs). This paper explores the evidence-based indicators of Water Rights Acts (2013) among households in the rural communities in the Mthatha River catchment of OR Tambo District Municipality of South Africa. Daily access to minimum 25 litres/person and the factors influencing clean water access were investigated in the catchment. A total number of 420 households were surveyed in the upper, peri-urban, lower and coastal regions of Mthatha Rivier catchment. Descriptive and logistic regression analyses were conducted on the data collected from the households to elicit vital information on domestic water security among rural community dwellers. The results show that approximately 68 percent of total households surveyed have access to the required minimum 25 litre/person/day, with 66.3 percent in upper region, 76 per cent in the peri-urban, 1.1 percent in the lower and 2.3 percent in the coastal regions. Only 30 percent among the total surveyed households had access to piped water either in the house or public taps. The logistic regression showed that access to clean water was influenced by lack of water infrastructure, proximity to urban regions, daily flow of pipe-borne water, household size and distance to public taps. This paper recommends that viable integrated rural community-based water infrastructure provision strategies between NGOs and local authority and the promotion of point of use (POU) technologies to enhance better access to clean water.

Keywords: domestic water, household technology, water security, rural community

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1311 Confidence Intervals for Process Capability Indices for Autocorrelated Data

Authors: Jane A. Luke

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Persistent pressure passed on to manufacturers from escalating consumer expectations and the ever growing global competitiveness have produced a rapidly increasing interest in the development of various manufacturing strategy models. Academic and industrial circles are taking keen interest in the field of manufacturing strategy. Many manufacturing strategies are currently centered on the traditional concepts of focused manufacturing capabilities such as quality, cost, dependability and innovation. Process capability indices was conducted assuming that the process under study is in statistical control and independent observations are generated over time. However, in practice, it is very common to come across processes which, due to their inherent natures, generate autocorrelated observations. The degree of autocorrelation affects the behavior of patterns on control charts. Even, small levels of autocorrelation between successive observations can have considerable effects on the statistical properties of conventional control charts. When observations are autocorrelated the classical control charts exhibit nonrandom patterns and lack of control. Many authors have considered the effect of autocorrelation on the performance of statistical process control charts. In this paper, the effect of autocorrelation on confidence intervals for different PCIs was included. Stationary Gaussian processes is explained. Effect of autocorrelation on PCIs is described in detail. Confidence intervals for Cp and Cpk are constructed for PCIs when data are both independent and autocorrelated. Confidence intervals for Cp and Cpk are computed. Approximate lower confidence limits for various Cpk are computed assuming AR(1) model for the data. Simulation studies and industrial examples are considered to demonstrate the results.

Keywords: autocorrelation, AR(1) model, Bissell’s approximation, confidence intervals, statistical process control, specification limits, stationary Gaussian processes

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1310 Assessment of the Impacts of Climate Change on Climatic Zones over the Korean Peninsula for Natural Disaster Management Information

Authors: Sejin Jung, Dongho Kang, Byungsik Kim

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Assessing the impact of climate change requires the use of a multi-model ensemble (MME) to quantify uncertainties between scenarios and produce downscaled outlines for simulation of climate under the influence of different factors, including topography. This study decreases climate change scenarios from the 13 global climate models (GCMs) to assess the impacts of future climate change. Unlike South Korea, North Korea lacks in studies using climate change scenarios of the CoupledModelIntercomparisonProject (CMIP5), and only recently did the country start the projection of extreme precipitation episodes. One of the main purposes of this study is to predict changes in the average climatic conditions of North Korea in the future. The result of comparing downscaled climate change scenarios with observation data for a reference period indicates high applicability of the Multi-Model Ensemble (MME). Furthermore, the study classifies climatic zones by applying the Köppen-Geiger climate classification system to the MME, which is validated for future precipitation and temperature. The result suggests that the continental climate (D) that covers the inland area for the reference climate is expected to shift into the temperate climate (C). The coefficient of variation (CVs) in the temperature ensemble is particularly low for the southern coast of the Korean peninsula, and accordingly, a high possibility of the shifting climatic zone of the coast is predicted. This research was supported by a grant (MOIS-DP-2015-05) of Disaster Prediction and Mitigation Technology Development Program funded by Ministry of Interior and Safety (MOIS, Korea).

Keywords: MME, North Korea, Koppen–Geiger, climatic zones, coefficient of variation, CV

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1309 Size Optimization of Microfluidic Polymerase Chain Reaction Devices Using COMSOL

Authors: Foteini Zagklavara, Peter Jimack, Nikil Kapur, Ozz Querin, Harvey Thompson

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The invention and development of the Polymerase Chain Reaction (PCR) technology have revolutionised molecular biology and molecular diagnostics. There is an urgent need to optimise their performance of those devices while reducing the total construction and operation costs. The present study proposes a CFD-enabled optimisation methodology for continuous flow (CF) PCR devices with serpentine-channel structure, which enables the trade-offs between competing objectives of DNA amplification efficiency and pressure drop to be explored. This is achieved by using a surrogate-enabled optimisation approach accounting for the geometrical features of a CF μPCR device by performing a series of simulations at a relatively small number of Design of Experiments (DoE) points, with the use of COMSOL Multiphysics 5.4. The values of the objectives are extracted from the CFD solutions, and response surfaces created using the polyharmonic splines and neural networks. After creating the respective response surfaces, genetic algorithm, and a multi-level coordinate search optimisation function are used to locate the optimum design parameters. Both optimisation methods produced similar results for both the neural network and the polyharmonic spline response surfaces. The results indicate that there is the possibility of improving the DNA efficiency by ∼2% in one PCR cycle when doubling the width of the microchannel to 400 μm while maintaining the height at the value of the original design (50μm). Moreover, the increase in the width of the serpentine microchannel is combined with a decrease in its total length in order to obtain the same residence times in all the simulations, resulting in a smaller total substrate volume (32.94% decrease). A multi-objective optimisation is also performed with the use of a Pareto Front plot. Such knowledge will enable designers to maximise the amount of DNA amplified or to minimise the time taken throughout thermal cycling in such devices.

Keywords: PCR, optimisation, microfluidics, COMSOL

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1308 Analysis of Process Methane Hydrate Formation That Include the Important Role of Deep-Sea Sediments with Analogy in Kerek Formation, Sub-Basin Kendeng, Central Java, Indonesia

Authors: Yan Bachtiar Muslih, Hangga Wijaya, Trio Fani, Putri Agustin

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Demand of Energy in Indonesia always increases 5-6% a year, but production of conventional energy always decreases 3-5% a year, it means that conventional energy in 20-40 years ahead will not able to complete all energy demand in Indonesia, one of the solve way is using unconventional energy that is gas hydrate, gas hydrate is gas that form by biogenic process, gas hydrate stable in condition with extremely depth and low temperature, gas hydrate can form in two condition that is in pole condition and in deep-sea condition, wherein this research will focus in gas hydrate that association with methane form methane hydrate in deep-sea condition and usually form in depth between 150-2000 m, this research will focus in process of methane hydrate formation that is biogenic process and the important role of deep-sea sediment so can produce accumulation of methane hydrate, methane hydrate usually will be accumulated in find sediment in deep-sea environment with condition high-pressure and low-temperature this condition too usually make methane hydrate change into white nodule, methodology of this research is geology field work and laboratory analysis, from geology field work will get sample data consist of 10-15 samples from Kerek Formation outcrops as random for imagine the condition of deep-sea environment that influence the methane hydrate formation and also from geology field work will get data of measuring stratigraphy in outcrops Kerek Formation too from this data will help to imagine the process in deep-sea sediment like energy flow, supply sediment, and etc, and laboratory analysis is activity to analyze all data that get from geology field work, the result of this research can used to exploration activity of methane hydrate in another prospect deep-sea environment in Indonesia.

Keywords: methane hydrate, deep-sea sediment, kerek formation, sub-basin of kendeng, central java, Indonesia

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1307 Quantification of Global Cerebrovascular Reactivity in the Principal Feeding Arteries of the Human Brain

Authors: Ravinder Kaur

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Introduction Global cerebrovascular reactivity (CVR) mapping is a promising clinical assessment for stress-testing the brain using physiological challenges, such as CO₂, to elicit changes in perfusion. It enables real-time assessment of cerebrovascular integrity and health. Conventional imaging approaches solely use steady-state parameters, like cerebral blood flow (CBF), to evaluate the integrity of the resting parenchyma and can erroneously show a healthy brain at rest, despite the underlying pathogenesis in the presence of cerebrovascular disease. Conversely, coupling CO₂ inhalation with phase-contrast MRI neuroimaging interrogates the capacity of the vasculature to respond to changes under stress. It shows promise in providing prognostic value as a novel health marker to measure neurovascular function in disease and to detect early brain vasculature dysfunction. Objective This exploratory study was established to:(a) quantify the CBF response to CO₂ in hypocapnia and hypercapnia,(b) evaluate disparities in CVR between internal carotid (ICA) and vertebral artery (VA), and (c) assess sex-specific variation in CVR. Methodology Phase-contrast MRI was employed to measure the cerebrovascular reactivity to CO₂ (±10 mmHg). The respiratory interventions were presented using the prospectively end-tidal targeting RespirActTM Gen3 system. Post-processing and statistical analysis were conducted. Results In 9 young, healthy subjects, the CBF increased from hypocapnia to hypercapnia in all vessels (4.21±0.76 to 7.20±1.83 mL/sec in ICA, 1.36±0.55 to 2.33±1.31 mL/sec in VA, p < 0.05). The CVR was quantitatively higher in ICA than VA (slope of linear regression: 0.23 vs. 0.07 mL/sec/mmHg, p < 0.05). No statistically significant effect was observed in CVR between male and female (0.25 vs 0.20 mL/sec/mmHg in ICA, 0.09 vs 0.11 mL/sec/mmHg in VA, p > 0.05). Conclusions The principal finding in this investigation validated the modulation of CBF by CO₂. Moreover, it has indicated that regional heterogeneity in hemodynamic response exists in the brain. This study provides scope to standardize the quantification of CVR prior to its clinical translation.

Keywords: cerebrovascular disease, neuroimaging, phase contrast MRI, cerebrovascular reactivity, carbon dioxide

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1306 Performance Evaluation of Routing Protocol in Cognitive Radio with Multi Technological Environment

Authors: M. Yosra, A. Mohamed, T. Sami

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Over the past few years, mobile communication technologies have seen significant evolution. This fact promoted the implementation of many systems in a multi-technological setting. From one system to another, the Quality of Service (QoS) provided to mobile consumers gets better. The growing number of normalized standards extends the available services for each consumer, moreover, most of the available radio frequencies have already been allocated, such as 3G, Wifi, Wimax, and LTE. A study by the Federal Communications Commission (FCC) found that certain frequency bands are partially occupied in particular locations and times. So, the idea of Cognitive Radio (CR) is to share the spectrum between a primary user (PU) and a secondary user (SU). The main objective of this spectrum management is to achieve a maximum rate of exploitation of the radio spectrum. In general, the CR can greatly improve the quality of service (QoS) and improve the reliability of the link. The problem will reside in the possibility of proposing a technique to improve the reliability of the wireless link by using the CR with some routing protocols. However, users declared that the links were unreliable and that it was an incompatibility with QoS. In our case, we choose the QoS parameter "bandwidth" to perform a supervised classification. In this paper, we propose a comparative study between some routing protocols, taking into account the variation of different technologies on the existing spectral bandwidth like 3G, WIFI, WIMAX, and LTE. Due to the simulation results, we observe that LTE has significantly higher availability bandwidth compared with other technologies. The performance of the OLSR protocol is better than other on-demand routing protocols (DSR, AODV and DSDV), in LTE technology because of the proper receiving of packets, less packet drop and the throughput. Numerous simulations of routing protocols have been made using simulators such as NS3.

Keywords: cognitive radio, multi technology, network simulator (NS3), routing protocol

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1305 O-LEACH: The Problem of Orphan Nodes in the LEACH of Routing Protocol for Wireless Sensor Networks

Authors: Wassim Jerbi, Abderrahmen Guermazi, Hafedh Trabelsi

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The optimum use of coverage in wireless sensor networks (WSNs) is very important. LEACH protocol called Low Energy Adaptive Clustering Hierarchy, presents a hierarchical clustering algorithm for wireless sensor networks. LEACH is a protocol that allows the formation of distributed cluster. In each cluster, LEACH randomly selects some sensor nodes called cluster heads (CHs). The selection of CHs is made with a probabilistic calculation. It is supposed that each non-CH node joins a cluster and becomes a cluster member. Nevertheless, some CHs can be concentrated in a specific part of the network. Thus, several sensor nodes cannot reach any CH. to solve this problem. We created an O-LEACH Orphan nodes protocol, its role is to reduce the sensor nodes which do not belong the cluster. The cluster member called Gateway receives messages from neighboring orphan nodes. The gateway informs CH having the neighboring nodes that not belong to any group. However, Gateway called (CH') attaches the orphaned nodes to the cluster and then collected the data. O-Leach enables the formation of a new method of cluster, leads to a long life and minimal energy consumption. Orphan nodes possess enough energy and seeks to be covered by the network. The principal novel contribution of the proposed work is O-LEACH protocol which provides coverage of the whole network with a minimum number of orphaned nodes and has a very high connectivity rates.As a result, the WSN application receives data from the entire network including orphan nodes. The proper functioning of the Application requires, therefore, management of intelligent resources present within each the network sensor. The simulation results show that O-LEACH performs better than LEACH in terms of coverage, connectivity rate, energy and scalability.

Keywords: WSNs; routing; LEACH; O-LEACH; Orphan nodes; sub-cluster; gateway; CH’

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1304 The Impact of Oxytetracycline on the Aquaponic System, Biofilter, and Plants

Authors: Hassan Alhoujeiri, Angele Matrat, Sandra Beaufort, Claire joaniss Cassan, Jerome Silvester

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Aquaponics is a sustainable food production technology, and its transition to industrial-scale systems has created several challenges that require further investigation in order to make it a robust process. One of the critical concerns is the potential accumulation of compounds from veterinary treatments, phytosanitary agents, fish feed, or simply from contaminated water sources. The accumulation of these substances could negatively impact fish health, microbial biofilters, and plant growth, thereby disrupting the system’s overall balance and functionality. The lack of legislation and knowledge regarding the presence of such compounds in aquaponic systems raises concerns about their potential impact on both system balance and food safety. In this study, we focused on the effects of oxytetracycline (OTC), an antibiotic commonly used in aquaculture, on both the microbial biofilter and plant growth. Although OTC is rarely applied in aquaponics today, the fish compartment may need to be isolated from the system during treatment, as it inhibits specific bacterial populations, which could affect the microbial biofilter's efficiency. However, questions remain about the aquaponic system's tolerance threshold, particularly in cases of treatment or residual OTC traces post-treatment. This study results indicated a decline in microbial biofilter activity to 20% compared to the control, potentially corresponding to treatments of 41 mg/L of OTC. Analysis of microbial populations in the biofilter, using flow cytometry and microscopy (confocal and scanning electron microscopy), revealed an increase in bacterial mortality without disrupting the microbial biofilm. Additionally, OTC exposure led to noticeable changes in plant morphology (e.g., color) and growth, though it did not fully inhibit development. However, no significant effects were observed on seed germination at the tested concentrations despite a measurable impact on subsequent plant growth.

Keywords: aquaponic, oxytetracycline, nitrifying biofilter, plant, micropollutants, sustainability

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1303 Yields and Composition of the Gas, Liquid and Solid Fractions Obtained by Conventional Pyrolysis of Different Lignocellulosic Biomass Residues

Authors: María del Carmen Recio-Ruiz, Ramiro Ruiz-Rosas, Juana María Rosas, José Rodríguez-Mirasol, Tomás Cordero

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Nowadays, fossil resources are main precursors for fuel production. Due to their contribution to the greenhouse effect and their future depletion, there is a constant search for environmentally friendly feedstock alternatives. Biomass residues constitute an interesting replacement for fossil resources because of their zero net CO₂ emissions. One of the main routes to convert biomass into energy and chemicals is pyrolysis. In this work, conventional pyrolysis of different biomass residues highly available such as almond shells, hemp hurds, olive stones, and Kraft lignin, was studied. In a typical experiment, the biomass was crushed and loaded into a fixed bed reactor under continuous nitrogen flow. The influence of temperature (400-800 ºC) and heating rate (10 and 20 ºC/min) on the pyrolysis yield and composition of the different fractions has been studied. In every case, the mass yields revealed that the solid fraction decreased with temperature, while liquid and gas fractions increased due to depolymerization and cracking reactions at high temperatures. The composition of every pyrolysis fraction was studied in detail. The results showed that the composition of the gas fraction was mainly CO, CO₂ when working at low temperatures, and mostly CH₄ and H₂at high temperatures. The solid fraction developed an incipient microporosity, with narrow micropore volume of 0.21 cm³/g. Regarding the liquid fraction, pyrolysis of almond shell, hemp hurds, and olive stones led mainly to a high content in aliphatic acids and furans, due to the high volatile matter content of these biomass (>74 %wt.), and phenols to a lesser degree, which were formed due to the degradation of lignin at higher temperatures. However, when Kraft lignin was used as bio-oil precursor, the presence of phenols was very prominent, and aliphatic compounds were also detected in a lesser extent.

Keywords: Bio-oil, biomass, conventional pyrolysis, lignocellulosic

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1302 Multi-Criteria Optimal Management Strategy for in-situ Bioremediation of LNAPL Contaminated Aquifer Using Particle Swarm Optimization

Authors: Deepak Kumar, Jahangeer, Brijesh Kumar Yadav, Shashi Mathur

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In-situ remediation is a technique which can remediate either surface or groundwater at the site of contamination. In the present study, simulation optimization approach has been used to develop management strategy for remediating LNAPL (Light Non-Aqueous Phase Liquid) contaminated aquifers. Benzene, toluene, ethyl benzene and xylene are the main component of LNAPL contaminant. Collectively, these contaminants are known as BTEX. In in-situ bioremediation process, a set of injection and extraction wells are installed. Injection wells supply oxygen and other nutrient which convert BTEX into carbon dioxide and water with the help of indigenous soil bacteria. On the other hand, extraction wells check the movement of plume along downstream. In this study, optimal design of the system has been done using PSO (Particle Swarm Optimization) algorithm. A comprehensive management strategy for pumping of injection and extraction wells has been done to attain a maximum allowable concentration of 5 ppm and 4.5 ppm. The management strategy comprises determination of pumping rates, the total pumping volume and the total running cost incurred for each potential injection and extraction well. The results indicate a high pumping rate for injection wells during the initial management period since it facilitates the availability of oxygen and other nutrients necessary for biodegradation, however it is low during the third year on account of sufficient oxygen availability. This is because the contaminant is assumed to have biodegraded by the end of the third year when the concentration drops to a permissible level.

Keywords: groundwater, in-situ bioremediation, light non-aqueous phase liquid, BTEX, particle swarm optimization

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1301 Expression of Somatostatin and Neuropeptide Y in Dorsal Root Ganglia Following Hind Paw Incision in Rats

Authors: Anshu Bahl, Saroj Kaler, Shivani Gupta, S B Ray

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Background: Somatostatin is an endogenous regulatory neuropeptide. Somatostatin and its analogues play an important role in neuropathic and inflammatory pain. Neuropeptide Y is extensively distributed in the mammalian nervous system. NPY has an important role in blood pressure, circadian rhythm, obesity, appetite and memory. The purpose was to investigate somatostatin and NPY expression in dorsal root ganglia during pain. The plantar incision model in rats is similar to postoperative pain in humans. Methods: 24 adult male Sprague dawley rats were distributed randomly into two groups – Control (n=6) and incision (n=18) groups. Using Hargreaves apparatus, thermal hyperalgesia behavioural test for nociception was done under basal condition and after surgical incision in right hind paw at different time periods (day 1, 3 and 5). The plantar incision was performed as per standard protocol. Perfusion was done using 4% paraformaldehyde followed by extraction of dorsal root ganglia at L4 level. The tissue was processed for immunohistochemical localisation for somatostatin and neuropeptide Y. Results: Post incisional groups (day 1, 3 and 5) exhibited significant decrease of paw withdrawal latency as compared to control groups. Somatostatin expression was noted under basal conditions. It decreased on day 1, but again gradually increased on day 3 and further on day five post incision. The expression of Neuropeptide Y was noted in the cytoplasm of dorsal root ganglia under basal conditions. Compared to control group, expression of neuropeptide Y decreased on day one after incision, but again gradually increased on day 3. Maximum expression was noted on day five post incision. Conclusion: Decrease in paw withdrawal latency indicated nociception, particularly on day 1. In comparison to control, somatostatin and NPY expression was decreased on day one post incision. This could be correlated with increased axoplasmic flow towards the spinal cord. Somatostatin and NPY expression was maximum on day five post incision. This could be due to decreased migration from the site of synthesis towards the spinal cord.

Keywords: dorsal root ganglia, neuropeptide y, postoperative pain, somatostatin

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1300 Treatment of Low-Grade Iron Ore Using Two Stage Wet High-Intensity Magnetic Separation Technique

Authors: Moses C. Siame, Kazutoshi Haga, Atsushi Shibayama

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This study investigates the removal of silica, alumina and phosphorus as impurities from Sanje iron ore using wet high-intensity magnetic separation (WHIMS). Sanje iron ore contains low-grade hematite ore found in Nampundwe area of Zambia from which iron is to be used as the feed in the steelmaking process. The chemical composition analysis using X-ray Florence spectrometer showed that Sanje low-grade ore contains 48.90 mass% of hematite (Fe2O3) with 34.18 mass% as an iron grade. The ore also contains silica (SiO2) and alumina (Al2O3) of 31.10 mass% and 7.65 mass% respectively. The mineralogical analysis using X-ray diffraction spectrometer showed hematite and silica as the major mineral components of the ore while magnetite and alumina exist as minor mineral components. Mineral particle distribution analysis was done using scanning electron microscope with an X-ray energy dispersion spectrometry (SEM-EDS) and images showed that the average mineral size distribution of alumina-silicate gangue particles is in order of 100 μm and exists as iron-bearing interlocked particles. Magnetic separation was done using series L model 4 Magnetic Separator. The effect of various magnetic separation parameters such as magnetic flux density, particle size, and pulp density of the feed was studied during magnetic separation experiments. The ore with average particle size of 25 µm and pulp density of 2.5% was concentrated using pulp flow of 7 L/min. The results showed that 10 T was optimal magnetic flux density which enhanced the recovery of 93.08% of iron with 53.22 mass% grade. The gangue mineral particles containing 12 mass% silica and 3.94 mass% alumna remained in the concentrate, therefore the concentrate was further treated in the second stage WHIMS using the same parameters from the first stage. The second stage process recovered 83.41% of iron with 67.07 mass% grade. Silica was reduced to 2.14 mass% and alumina to 1.30 mass%. Accordingly, phosphorus was also reduced to 0.02 mass%. Therefore, the two stage magnetic separation process was established using these results.

Keywords: Sanje iron ore, magnetic separation, silica, alumina, recovery

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1299 The Effect of Photovoltaic Integrated Shading Devices on the Energy Performance of Apartment Buildings in a Mediterranean Climate

Authors: Jenan Abu Qadourah

Abstract:

With the depletion of traditional fossil resources and the growing human population, it is now more important than ever to reduce our energy usage and harmful emissions. In the Mediterranean region, the intense solar radiation contributes to summertime overheating, which raises energy costs and building carbon footprints, alternatively making it suitable for the installation of solar energy systems. In urban settings, where multi-story structures predominate and roof space is limited, photovoltaic integrated shading devices (PVSD) are a clean solution for building designers. However, incorporating photovoltaic (PV) systems into a building's envelope is a complex procedure that, if not executed correctly, might result in the PV system failing. As a result, potential PVSD design solutions must be assessed based on their overall energy performance from the project's early design stage. Therefore, this paper aims to investigate and compare the possible impact of various PVSDs on the energy performance of new apartments in the Mediterranean region, with a focus on Amman, Jordan. To achieve the research aim, computer simulations were performed to assess and compare the energy performance of different PVSD configurations. Furthermore, an energy index was developed by taking into account all energy aspects, including the building's primary energy demand and the PVSD systems' net energy production. According to the findings, the PVSD system can meet 12% to 43% of the apartment building's electricity needs. By highlighting the potential interest in PVSD systems, this study aids the building designer in producing more energy-efficient buildings and encourages building owners to install PV systems on the façade of their buildings.

Keywords: photovoltaic integrated shading device, solar energy, architecture, energy performance, simulation, overall energy index, Jordan

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1298 By Removing High-Performance Aerobic Scope Phenotypes, Capture Fisheries May Reduce the Resilience of Fished Populations to Thermal Variability and Compromise Their Persistence into the Anthropocene.

Authors: Lauren A. Bailey, Amber R. Childs, Nicola C. James, Murray I. Duncan, Alexander Winkler, Warren M. Potts

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For the persistence of fished populations in the Anthropocene, it is critical to predict how fished populations will respond to the coupled threats of exploitation and climate change for adaptive management. The resilience of fished populations will depend on their capacity for physiological plasticity and acclimatization in response to environmental shifts. However, there is evidence for the selection of physiological traits by capture fisheries. Hence, fish populations may have a limited scope for the rapid expansion of their tolerance ranges or physiological adaptation under fishing pressures. To determine the physiological vulnerability of fished populations in the Anthropocene, the metabolic performance was compared between a fished and spatially protected Chrysoblephus laticeps population in response to thermal variability. Individual aerobic scope phenotypes were quantified using intermittent flow respirometry by comparing changes in energy expenditure of each individual at ecologically relevant temperatures, mimicking variability experienced as a result of upwelling and downwelling events. The proportion of high and low-performance individuals were compared between the fished and spatially protected population. The fished population had limited aerobic scope phenotype diversity and fewer high-performance phenotypes, resulting in a significantly lower aerobic scope curve across low (10 °C) and high (24 °C) thermal treatments. The performance of fished populations may be compromised with predicted future increases in cold upwelling events. This requires the conservation of the physiologically fittest individuals in spatially protected areas, which can recruit into nearby fished areas, as a climate resilience tool.

Keywords: climate change, fish physiology, metabolic shifts, over-fishing, respirometry

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1297 Treatment of a Galvanization Wastewater in a Fixed-Bed Column Using L. hyperborean and P. canaliculata Macroalgae as Natural Cation Exchangers

Authors: Tatiana A. Pozdniakova, Maria A. P. Cechinel, Luciana P. Mazur, Rui A. R. Boaventura, Vitor J. P. Vilar.

Abstract:

Two brown macroalgae, Laminaria hyperborea and Pelvetia canaliculata, were employed as natural cation exchangers in a fixed-bed column for Zn(II) removal from a galvanization wastewater. The column (4.8 cm internal diameter) was packed with 30-59 g of previously hydrated algae up to a bed height of 17-27 cm. The wastewater or eluent was percolated using a peristaltic pump at a flow rate of 10 mL/min. The effluent used in each experiment presented similar characteristics: pH of 6.7, 55 mg/L of chemical oxygen demand and about 300, 44, 186 and 244 mg/L of sodium, calcium, chloride and sulphate ions, respectively. The main difference was nitrate concentration: 20 mg/L for the effluent used with L. hyperborean and 341 mg/L for the effluent used with P. canaliculata. The inlet zinc concentration also differed slightly: 11.2 mg/L for L. hyperborean and 8.9 mg/L for P. canaliculata experiments. The breakthrough time was approximately 22.5 hours for both macroalgae, corresponding to a service capacity of 43 bed volumes. This indicates that 30 g of biomass is able to treat 13.5 L of the galvanization wastewater. The uptake capacities at the saturation point were similar to that obtained in batch studies (unpublished data) for both algae. After column exhaustion, desorption with 0.1 M HNO3 was performed. Desorption using 9 and 8 bed volumes of eluent achieved an efficiency of 100 and 91%, respectively for L. hyperborean and P. canaliculata. After elution with nitric acid, the column was regenerated using different strategies: i) convert all the binding sites in the sodium form, by passing a solution of 0.5 M NaCl, until achieve a final pH of 6.0; ii) passing only tap water in order to increase the solution pH inside the column until pH 3.0, and in this case the second sorption cycle was performed using protonated algae. In the first approach, in order to remove the excess of salt inside the column, distilled water was passed through the column, leading to the algae structure destruction and the column collapsed. Using the second approach, the algae remained intact during three consecutive sorption/desorption cycles without loss of performance.

Keywords: biosorption, zinc, galvanization wastewater, packed-bed column

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1296 Kirchoff Type Equation Involving the p-Laplacian on the Sierpinski Gasket Using Nehari Manifold Technique

Authors: Abhilash Sahu, Amit Priyadarshi

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In this paper, we will discuss the existence of weak solutions of the Kirchhoff type boundary value problem on the Sierpinski gasket. Where S denotes the Sierpinski gasket in R² and S₀ is the intrinsic boundary of the Sierpinski gasket. M: R → R is a positive function and h: S × R → R is a suitable function which is a part of our main equation. ∆p denotes the p-Laplacian, where p > 1. First of all, we will define a weak solution for our problem and then we will show the existence of at least two solutions for the above problem under suitable conditions. There is no well-known concept of a generalized derivative of a function on a fractal domain. Recently, the notion of differential operators such as the Laplacian and the p-Laplacian on fractal domains has been defined. We recall the result first then we will address the above problem. In view of literature, Laplacian and p-Laplacian equations are studied extensively on regular domains (open connected domains) in contrast to fractal domains. In fractal domains, people have studied Laplacian equations more than p-Laplacian probably because in that case, the corresponding function space is reflexive and many minimax theorems which work for regular domains is applicable there which is not the case for the p-Laplacian. This motivates us to study equations involving p-Laplacian on the Sierpinski gasket. Problems on fractal domains lead to nonlinear models such as reaction-diffusion equations on fractals, problems on elastic fractal media and fluid flow through fractal regions etc. We have studied the above p-Laplacian equations on the Sierpinski gasket using fibering map technique on the Nehari manifold. Many authors have studied the Laplacian and p-Laplacian equations on regular domains using this Nehari manifold technique. In general Euler functional associated with such a problem is Frechet or Gateaux differentiable. So, a critical point becomes a solution to the problem. Also, the function space they consider is reflexive and hence we can extract a weakly convergent subsequence from a bounded sequence. But in our case neither the Euler functional is differentiable nor the function space is known to be reflexive. Overcoming these issues we are still able to prove the existence of at least two solutions of the given equation.

Keywords: Euler functional, p-Laplacian, p-energy, Sierpinski gasket, weak solution

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1295 The Use of the Phytase in Aquaculture, Its Zootechnical Interests and the Possibilities of Incorporation in the Aquafeed

Authors: Niang Mamadou Sileye

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The study turns on the use of the phytase in aquaculture, its zootechnical interests and the possibilities of incorporation in the feed. The goal is to reduce the waste in phosphorus linked to the feeding of fishes, without any loss of zootechnical performances and with a decrease of feed costs. We have studied the literature in order to evaluate the raw materials (total phosphorus, phytate and available phosphorus) used by a company to manufacture feed for rainbow trout; to determine the phosphorus requirements for aquaculture species; to determine the requirements of phosphorus for aquaculture species, to determine the sings of lack of phosphorus for fishes; to study the antagonism between the phosphorus and the calcium and to study also the different forms of waste for the rainbow trout. The results found in the bibliography enable us test several Hypothesis of feed formulation for rainbow trout with different raw materials. This simulation and the calculation for wastes allowed to validate two formulation of feed: a control feed (0.5% of monocalcique phosphate) and a trial feed (supplementation with 0.002% of phytase Ronozyme PL and without inorganic phosphate). The feeds have been produced and sent to a experimental structure (agricultural college of Brehoulou).The result of the formulation give a decrease of the phosphorus waste of 28% for the trial feed compared to the feed. The supplementation enables a gain of 2.3 euro per ton. The partial results of the current test show no significant difference yet for the zootechnical parameters (growth rate, mortality, weight gain and obvious conversion rate) between control feed and the trial one. The waste measures do not show either significant difference between the control feed and the trial one, but however, the average difference would to decrease the wastes of 35.6% thanks to the use of phytase.

Keywords: phosphorus, phytic acid, phytase, need, digestibility, formulation, food, waste, rainbow trout

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1294 Exploring 1,2,4-Triazine-3(2H)-One Derivatives as Anticancer Agents for Breast Cancer: A QSAR, Molecular Docking, ADMET, and Molecular Dynamics

Authors: Said Belaaouad

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This study aimed to explore the quantitative structure-activity relationship (QSAR) of 1,2,4-Triazine-3(2H)-one derivative as a potential anticancer agent against breast cancer. The electronic descriptors were obtained using the Density Functional Theory (DFT) method, and a multiple linear regression techniques was employed to construct the QSAR model. The model exhibited favorable statistical parameters, including R2=0.849, R2adj=0.656, MSE=0.056, R2test=0.710, and Q2cv=0.542, indicating its reliability. Among the descriptors analyzed, absolute electronegativity (χ), total energy (TE), number of hydrogen bond donors (NHD), water solubility (LogS), and shape coefficient (I) were identified as influential factors. Furthermore, leveraging the validated QSAR model, new derivatives of 1,2,4-Triazine-3(2H)-one were designed, and their activity and pharmacokinetic properties were estimated. Subsequently, molecular docking (MD) and molecular dynamics (MD) simulations were employed to assess the binding affinity of the designed molecules. The Tubulin colchicine binding site, which plays a crucial role in cancer treatment, was chosen as the target protein. Through the simulation trajectory spanning 100 ns, the binding affinity was calculated using the MMPBSA script. As a result, fourteen novel Tubulin-colchicine inhibitors with promising pharmacokinetic characteristics were identified. Overall, this study provides valuable insights into the QSAR of 1,2,4-Triazine-3(2H)-one derivative as potential anticancer agent, along with the design of new compounds and their assessment through molecular docking and dynamics simulations targeting the Tubulin-colchicine binding site.

Keywords: QSAR, molecular docking, ADMET, 1, 2, 4-triazin-3(2H)-ones, breast cancer, anticancer, molecular dynamic simulations, MMPBSA calculation

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1293 DNA Fragmentation and Apoptosis in Human Colorectal Cancer Cell Lines by Sesamum indicum Dried Seeds

Authors: Mohd Farooq Naqshbandi

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The four fractions of aqueous extract of Sesame Seeds (Sesamum indicum L.) were studied for invitro DNA fragmentation, cell migration, and cellular apoptosis on SW480 and HTC116 human colorectal cancer cell lines. The seeds of Sesamum indicum were extracted with six solvents, including Methanol, Ethanol, Aqueous, Chloroform, Acetonitrile, and Hexane. The aqueous extract (IC₅₀ value 154 µg/ml) was found to be the most active in terms of cytotoxicity with SW480 human colorectal cancer cell lines. Further fractionation of this aqueous extract on flash chromatography gave four fractions. These four fractions were studied for anticancer and DNA binding studies. Cell viability was assessed by colorimetric assay (MTT). IC₅₀ values for all these four fractions ranged from 137 to 548 µg/mL for the HTC116 cancer cell line and 141 to 402 µg/mL for the SW480 cancer cell line. The four fractions showed good anticancer and DNA binding properties. The DNA binding constants ranged from 10.4 ×10⁴ 5 to 28.7 ×10⁴, showing good interactions with DNA. The DNA binding interactions were due to intercalative and π-π electron forces. The results indicate that aqueous extract fractions of sesame showed inhibition of cell migration of SW480 and HTC116 human colorectal cancer cell lines and induced DNA fragmentation and apoptosis. This was demonstrated by calculating the low wound closure percentage in cells treated with these fractions as compared to the control (80%). Morphological features of nuclei of cells treated with fractions revealed chromatin compression, nuclear shrinkage, and apoptotic body formation, which indicate cell death by apoptosis. The flow cytometer of fraction-treated cells of SW480 and HTC116 human colorectal cancer cell lines revealed death due to apoptosis. The results of the study indicate that aqueous extract of sesame seeds may be used to treat colorectal cancer.

Keywords: Sesamum indicum, cell migration inhibition, apoptosis induction, anticancer activity, colorectal cancer

Procedia PDF Downloads 88