Search results for: molecular dynamic simulation

Authors: B. Engel, H. Hassan

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Rotary draw bending is a method which is being used in tube forming. In the tube bending process, the neutral axis moves towards the inner arc and the wall thickness distribution changes for tube’s cross section. Thinning takes place in the outer arc of the tube (extrados) due to the stretching of the material, whereas thickening occurs in the inner arc of the tube (intrados) due to the comparison of the material. The calculations of the wall thickness distribution, neutral axis shifting, and strain distribution have not been accurate enough, so far. The previous model (the geometrical model) describes the neutral axis shifting and wall thickness distribution. The geometrical of the tube, bending radius and bending angle are considered in the geometrical model, while the influence of the material properties of the tube forming are ignored. The advanced model is a modification of the previous model using material properties that depends on the correction factor. The correction factor is a purely empirically determined factor. The advanced model was compared with the Finite element simulation (FE simulation) using a different bending factor (Bf=bending radius/ diameter of the tube), wall thickness (Wf=diameter of the tube/ wall thickness), and material properties (strain hardening exponent). Finite element model of rotary draw bending has been performed in PAM-TUBE program (version: 2012). Results from the advanced model resemble the FE simulation and the experimental test.

Keywords: rotary draw bending, material properties, neutral axis shifting, wall thickness distribution

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Authors: Nico Fuchs, Fabian Wüllhorst, Laura Maier, Dirk Müller

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The decarbonization of building stocks necessitates the modernization of existing buildings. Key measures for this include reducing energy demands through insulation of the building envelope, replacing heat generators, and installing solar systems. Given limited financial resources, it is impractical to modernize all buildings in a portfolio simultaneously; instead, prioritization of buildings and modernization measures for a given planning horizon is essential. Optimization models for modernization pathways can assist portfolio managers in this prioritization. However, modeling and solving these large-scale optimization problems, often represented as mixed-integer problems (MIP), necessitates simplifying the operation of building energy systems particularly with respect to system dynamics and transient behavior. This raises the question of which level of simplification remains sufficient to accurately account for realistic costs and emissions of building energy systems, ensuring a fair comparison of different modernization measures. This study addresses this issue by comparing a two-stage simulation-based optimization approach with a single-stage mathematical optimization in a mixed-integer linear programming (MILP) formulation. The simulation-based approach serves as a benchmark for realistic energy system operation but requires a restriction of the solution space to discrete choices of modernization measures, such as the sizing of heating systems. After calculating the operation of different energy systems in terms of the resulting final energy demands in simulation models on a first stage, the results serve as input for a second stage MILP optimization, where the design of each building in the portfolio is optimized. In contrast to the simulation-based approach, the MILP-based approach can capture a broader variety of modernization measures due to the efficiency of MILP solvers but necessitates simplifying the building energy system operation. Both approaches are employed to determine the cost-optimal design and dimensioning of several buildings in a portfolio to meet climate targets within limited yearly budgets, resulting in a modernization pathway for the entire portfolio. The comparison reveals that the MILP formulation successfully captures design decisions of building energy systems, such as the selection of heating systems and the modernization of building envelopes. However, the results regarding the optimal dimensioning of heating technologies differ from the results of the two-stage simulation-based approach, as the MILP model tends to overestimate operational efficiency, highlighting the limitations of the MILP approach.

Keywords: building energy system optimization, model accuracy in optimization, modernization pathways, building stock decarbonization

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Authors: Khaled Benyounes

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Determination of the rock mechanical properties such as unconfined compressive strength UCS, Young’s modulus E, and tensile strength by the Brazilian test Rtb is considered to be the most important component in drilling and mining engineering project. Research related to establishing correlation between strength and physical parameters of rocks has always been of interest to mining and reservoir engineering. For this, many rock blocks of limestone were collected from the quarry located in Meftah(Algeria), the cores were crafted in the laboratory using a core drill. This work examines the relationships between mechanical properties and some physical properties of limestone. Many empirical equations are established between UCS and physical properties of limestone (such as dry bulk density, velocity of P-waves, dynamic Young’s modulus, alteration index, and total porosity). Others correlations UCS-tensile strength, dynamic Young’s modulus-static Young’s modulus have been find. Based on the Mohr-Coulomb failure criterion, we were able to establish mathematical relationships that will allow estimating the cohesion and internal friction angle from UCS and indirect tensile strength. Results from this study can be useful for mining industry for resolve range of geomechanical problems such as slope stability.

Keywords: limestone, mechanical strength, Young’s modulus, porosity

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Authors: Lukas Reznak, Maria Reznakova

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Recession of an economy has a profound negative effect on all involved stakeholders. It follows that timely prediction of recessions has been of utmost interest both in the theoretical research and in practical macroeconomic modelling. Current mainstream of recession prediction is based on standard OLS models of continuous GDP using macroeconomic data. This approach is not suitable for two reasons: the standard continuous models are proving to be obsolete and the macroeconomic data are unreliable, often revised many years retroactively. The aim of the paper is to explore a different branch of recession forecasting research theory and verify the findings on real data of the Czech Republic and Germany. In the paper, the authors present a family of discrete choice probit models with parameters estimated by the method of maximum likelihood. In the basic form, the probits model a univariate series of recessions and expansions in the economic cycle for a given country. The majority of the paper deals with more complex model structures, namely dynamic and bivariate extensions. The dynamic structure models the autoregressive nature of recessions, taking into consideration previous economic activity to predict the development in subsequent periods. Bivariate extensions utilize information from a foreign economy by incorporating correlation of error terms and thus modelling the dependencies of the two countries. Bivariate models predict a bivariate time series of economic states in both economies and thus enhance the predictive performance. A vital enabler of timely and successful recession forecasting are reliable and readily available data. Leading indicators, namely the yield curve and the stock market indices, represent an ideal data base, as the pieces of information is available in advance and do not undergo any retroactive revisions. As importantly, the combination of yield curve and stock market indices reflect a range of macroeconomic and financial market investors’ trends which influence the economic cycle. These theoretical approaches are applied on real data of Czech Republic and Germany. Two models for each country were identified – each for in-sample and out-of-sample predictive purposes. All four followed a bivariate structure, while three contained a dynamic component.

Keywords: bivariate probit, leading indicators, recession forecasting, Czech Republic, Germany

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Authors: Sara Torabi, Sadegh Khazalpour, Mahdi Jamshidi

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Nitro aromatic compounds are valuable materials because of their applications in the preparation of chemical intermediates for the synthesis of dyes, plastics, perfumes, energetic materials, and pharmaceuticals. Chemical and electrochemical procedures are reported for nitration of aromatic compounds. Flavonoid derivatives are present in many vegetables and fruits and are constituent of many common pharmaceuticals and dietary supplements. Electrochemistry provides very versatile means for the electrosynthesis, mechanistic and kinetic studies. To the best of our knowledge, and despite the importance of these compounds in numerous scientific fields, there are no reports on the electrochemical nitration of Quercetin derivatives. Herein, we describe a green electrochemical synthesis of a nitro compound. In this work, electrochemical oxidation of Quercetin has been studied in the presence of nitrite ion as a nucleophile in acetate buffer solution (c = 0.2 M, pH = 6.0), by means of cyclic voltammetry and controlled-potential coulometry. The results indicate the participation of produced o-benzoquinones in Michael reaction with nitrite ion (in the divided cell) to form the corresponding nitro diol (EC mechanism). The purity of product and characterization was done using ¹H NMR, ¹³C NMR, FTIR spectroscopic techniques. The presented strategies use a water/ethanol mixture as solvent. Ethanol as cosolvent was also used in the previous studies because of its low cost, safety, easy availability, recyclability, bioproductability, and biodegradability. These strategies represent a one-pot and facile process for the synthesis of nitro compound in high yield and purity under green conditions.

Keywords: electrochemical synthesis, green chemistry, cyclic voltammetry, molecular docking

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Authors: Mohamed Farhat O. Hameed, Yasamin K. A. Alrayk, A. A Shaalan, S. S. A. Obayya

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The surface plasmon resonance (SPR) sensors are widely used due to its high sensitivity with molecular labels free. The commercial SPR sensors depend on the conventional prism-coupled configuration. However, this type of configuration suffers from miniaturization and integration. Therefore, the search for compact, portable and highly sensitive SPR sensors becomes mandatory.In this paper, sensitivity enhancement of a novel photonic crystal fiber biosensoris introduced and studied. The suggested design has microstructure of air holes in the core region surrounded by two large semicircular metallized channels filled with the analyte. The inner surfaces of the two channels are coated by a silver layer followed by a gold layer.The simulation results are obtained using full vectorial finite element methodwith perfect matched layer (PML) boundary conditions. The proposed design depends on bimetallic configuration to enhance the biosensor sensitivity. Additionally, the suggested biosensor can be used for multi-channel/multi-analyte sensing. In this study, the sensor geometrical parameters are studied to maximize the sensitivity for the two polarized modes. The numerical results show that high refractive index sensitivity of 4750 nm/RIU (refractive index unit) and 4300 nm/RIU can be achieved for the quasi (transverse magnetic) TM and quasi (transverse electric) TE modes of the proposed biosensor, respectively. The reportedbiosensor has advantages of integration of microfluidics setup, waveguide and metallic layers into a single structure. As a result, compact biosensor with better integration compared to conventional optical fiber SPR biosensors can be obtained.

Keywords: photonic crystal fibers, gold, silver, surface plasmon, biosensor

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Authors: Sang-KeunBaik, Kyu-Soo Chong, Joon-Yeop Na

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This study attempts to reduce the wind load of road signs, improve roadside landscaping, and enhance the safety of road users by establishing criteria for the installation of small road signs. First, we derive the minimum font size that can be used on road signs according to the road’s design speed by considering the visibility and legibility of such road signs. We classify road junctions into eight types based on junction type (intersection, interchange, and expressway) and on the number of road lanes. Furthermore, we propose small sign alternatives, to which the minimum font size is applied, to be placed by each road junction. To verify the effects of the small signs, we implemented a 3D simulation road environment, to which the small road signs were applied, and performed experiments using the driving simulator targeting 50 drivers. The experiments compared and analyzed the effects, whether the driver proceeds to the desired exit and the average driving time, between the existing large road signs and the improved small road signs under the same road conditions and intersection type. We conducted a survey with the participants of the simulation experiment on the preference between graphical signs (large road signs) and exit-centric signs (small road signs). The results show that the participants prefer the exit-centric signs (60%) to the graphical signs (40%). We propose installation criteria for small road signs for intersections, interchanges, and expressways based on the results of the experiment and the survey.

Keywords: 3D simulation, driving simulator, legibility distance, minimum font size, small road signs

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Authors: Omid Khandel, Azadeh Parvin

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An increase in accidental explosions in recent years has increased the interest on investigating the response and behavior of structures in more details. The present work focused on finite element analysis of multistory steel frame structures with different plan shapes subjected to blast loadings. In order to study the effect of the geometry of the building, three different shapes for the plan of the building were modeled and studied; Rectangular, Square and L shape plans. The nonlinear dynamic analysis was considered in this study. The relocation technique was also used to improve the behavior of structure. The accuracy of the multistory frame model was confirmed with those of the existing study in the literature and they were in good agreement. The effect of span length of the buildings was also considered. Finite element analysis of various scenarios for relocating the plastic hinges and improving the response of the structure was performed. The base shear versus displacement curves were compared to reveal the best possible scenarios to provide recommendations to designers and practitioners.

Keywords: nonlinear dynamic analysis, plastic hinge relocation, Retrofit, SAP2000

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Authors: Timo Avikainen, Tuukka Verho

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The use of natural fibers as reinforcements is growing increasingly in polymers which are involved in e.g. structural, vibration, and acoustic applications. The use of bio composites is being investigated as lightweight materials with specific properties like the ability to dissipate vibration energy and positive environmental profile and are thus considered as potential replacements for synthetic composites. The macro-level mechanical properties of the biocomposite material depend on several parameters in the detailed architecture and morphology of the reinforcing fiber structure. The polymer matrix phase is often applied to remain the fiber structure in touch. A big role in the packaging details of the fibers is related to the used manufacturing processes like extrusion, injection molding and treatments. There are typically big variances in the detailed parameters of the microstructure fibers. The study addressed the question of how the multiscale simulation methodology works in bio composites with short pulp fibers. The target is to see how the vibro – acoustic performance of thin–walled panels can be controlled by the detailed characteristics of the fiber material. Panels can be used in sound-producing speakers or sound insulation applications. The multiscale analysis chain is tested starting from the microstructural level and continuing via macrostructural material parameters to the product component part/assembly levels. Another application is the dynamic impact type of loading, exposing the material to the crack type damages that is in this study modeled as the Charpy impact tests.

Keywords: bio composite, pulp fiber, vibration, acoustics, impact, FEM

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Authors: Deepika Saini, Sandeep Jain, Ajay Kumar

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The quinoline scaffold is one of the most widely studied in the discovery of derivatives with various heterocyclic moieties due to its potential antimalarial activities. In the present study, a chalcone series of quinoline derivatives clubbed with pyrazole were synthesized to evaluate their antimalarial property by in vitro schizont maturation inhibition assay against both chloroquine sensitive, 3D7 and chloroquine resistant, RKL9 strain of Plasmodium falciparum. Further, top five compounds were studied for in vivo preclinical study for antimalarial potential against P. berghei in Swiss albino mice. To understand the mechanism of synthesized analogues, they were screened computationally by molecular docking techniques. Compounds were docked into the active site of a protein receptor, Plasmodium falciparum Cysteine Protease Falcipain-2. The compounds were successfully synthesized, and structural confirmation was performed by FTIR, 1H-NMR, mass spectrometry and elemental analysis. In vitro study suggested that the compounds 5b, 5g, 5l, 5s and 5u possessed best antimalarial activity and further tested for in vivo screening. Compound 5u (CH₃ on both rings) with EC₅₀ 0.313 & 0.801 µg/ml against CQ-S & CQ-R strains of P. falciparum respectively and 78.01% suppression of parasitemia. The molecular docking studies of the compounds helped in understanding the mechanism of action against falcipain-2. The present study reveals the binding signatures of the synthesized ligands within the active site of the protein, and it explains the results from in vitro study in their EC₅₀ values and percentage parasitemia.

Keywords: antimalarial activity, chalcone, docking, quinoline

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Authors: Udayakumar Vee, Franck Quero

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Zwitterionic polymers generally have been viewed as a new class of antimicrobial and non-fouling materials. They offer a broad versatility for chemical modification and hence great freedom for accurate molecular design, which bear an equimolar number of homogenously distributed anionic and cationic groups along their polymer chains. This study explores the effectiveness of the auxetic zwitterion carboxylate/sulfonate hydrogel in the diabetic-induced mouse model. A series of silver metal-doped auxetic zwitterion carboxylate/sulfonate/vinylaniline copolymer hydrogels is designed via a 3D printer. Zwitterion monomers have been characterized by FT-IR and NMR techniques. The effect of changing the monomers and different loading ratios of Ag over zwitterion on the final hydrogel materials' antimicrobial properties and biocompatibility will be investigated in detail. The synthesized auxetic hydrogel has been characterized using a wide range of techniques to help establish the relationship between molecular level and macroscopic properties of these materials, including mechanical and antibacterial and biocompatibility and wound healing ability. This work's comparative studies and results provide new insights and guide us in choosing a better auxetic structured material for a broad spectrum of wound healing applications in the animal model. We expect this approach to provide a versatile and robust platform for biomaterial design that could lead to promising treatments for wound healing applications.

Keywords: auxetic, zwitterion, carboxylate, sulfonate, polymer, wound healing

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Authors: Udayakumar Veerabagu, Franck Quero

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Zwitterion carboxylate and sulfonate polymers generally have been viewed as a new class of antimicrobial and non-fouling materials. They offer a broad versatility for chemical modification and hence great freedom for accurate molecular design, which bear an equimolar number of homogenously distributed anionic and cationic groups along their polymer chains. This study explores the effectiveness of the auxetic zwitterion carboxylate/sulfonate hydrogel in the diabetic-induced mouse model. A series of silver metal-doped auxetic zwitterion carboxylate/sulfonate/vinylaniline copolymer hydrogels is designed via a 3D printer. Zwitterion monomers have been characterized by FT-IR and NMR techniques. The effect of changing the monomers and different loading ratios of Ag over zwitterion on the final hydrogel materials' antimicrobial properties and biocompatibility will be investigated in detail. The synthesized auxetic hydrogel has been characterized using a wide range of techniques to help establish the relationship between molecular level and macroscopic properties of these materials, including mechanical and antibacterial and biocompatibility and wound healing ability. This work's comparative studies and results provide new insights and guide us in choosing a better auxetic structured material for a broad spectrum of wound healing applications in the animal model. We expect this approach to provide a versatile and robust platform for biomaterial design that could lead to promising treatments for wound healing applications.

Keywords: auxetic, zwitterion, carboxylate, sulfonate, polymer, wound healing

Procedia PDF Downloads 156

Authors: Zahra Hamedani, Ebrahim Solgi, Henry Skates, Gillian Isoardi

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Daylighting plays a pivotal role in promoting productivity and user satisfaction in office spaces. There is an ongoing trend in designing office buildings with a high proportion of glazing which relatively increases the risk of high visual discomfort. Providing a more realistic lighting analysis can be of high value at the early stages of building design when necessary changes can be made at a very low cost. This holistic approach can be achieved by incorporating subjective evaluation and user behaviour in computer simulation and provide a comprehensive lighting analysis. In this research, a detailed computer simulation model has been made using Radiance and Daysim. Afterwards, this model was validated by measurements and user feedback. The case study building is the school of science at Griffith University, Gold Coast, Queensland, which features highly glazed office spaces. In this paper, the visual comfort predicted by the model is compared with a preliminary survey of the building users to evaluate how user behaviour such as desk position, orientation selection, and user movement caused by daylight changes and other visual variations can inform perceptions of visual comfort. This work supports preliminary design analysis of visual comfort incorporating the effects of gaze shift patterns and views with the goal of designing effective layout for office spaces.

Keywords: lighting simulation, office buildings, user behaviour, validation, visual comfort

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Authors: Alok Madan, Ashok Gupta, Arshad K. Hashmi

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Non-linear dynamic time history analysis is considered as the most advanced and comprehensive analytical method for evaluating the seismic response and performance of multi-degree-of-freedom building structures under the influence of earthquake ground motions. However, effective and accurate application of the method requires the implementation of advanced hysteretic constitutive models of the various structural components including masonry infill panels. Sophisticated computational research tools that incorporate realistic hysteresis models for non-linear dynamic time-history analysis are not popular among the professional engineers as they are not only difficult to access but also complex and time-consuming to use. And, commercial computer programs for structural analysis and design that are acceptable to practicing engineers do not generally integrate advanced hysteretic models which can accurately simulate the hysteresis behavior of structural elements with a realistic representation of strength degradation, stiffness deterioration, energy dissipation and ‘pinching’ under cyclic load reversals in the inelastic range of behavior. In this scenario, push-over or non-linear static analysis methods have gained significant popularity, as they can be employed to assess the seismic performance of building structures while avoiding the complexities and difficulties associated with non-linear dynamic time-history analysis. “Push-over” or non-linear static analysis offers a practical and efficient alternative to non-linear dynamic time-history analysis for rationally evaluating the seismic demands. The present paper is based on the analytical investigation of the effect of distribution of masonry infill panels over the elevation of planar masonry infilled reinforced concrete (R/C) frames on the seismic demands using the capacity spectrum procedures implementing nonlinear static analysis (pushover analysis) in conjunction with the response spectrum concept. An important objective of the present study is to numerically evaluate the adequacy of the capacity spectrum method using pushover analysis for performance based design of masonry infilled R/C frames for near-field earthquake ground motions.

Keywords: nonlinear analysis, capacity spectrum method, response spectrum, seismic demand, near-field earthquakes

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

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

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

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Authors: Arash Esmaeili, Zhibang Liu, Yang Xiang, Jimmy Yun, Lei Shao

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A high-pressure carbon dioxide (CO₂) absorption from a specific off-gas in a conventional column has been evaluated for the environmental concerns by the Aspen HYSYS simulator using a wide range of single absorbents and piperazine (PZ) blended solutions to estimate the outlet CO₂ concentration, CO₂ loading, reboiler power supply, and regeneration heat duty to choose the most efficient solution in terms of CO₂ removal and required heat duty. The property package, which is compatible with all applied solutions for the simulation in this study, estimates the properties based on the electrolyte non-random two-liquid (E-NRTL) model for electrolyte thermodynamics and Peng-Robinson equation of state for vapor phase and liquid hydrocarbon phase properties. The results of the simulation indicate that piperazine, in addition to the mixture of piperazine and monoethanolamine (MEA), demands the highest regeneration heat duty compared with other studied single and blended amine solutions, respectively. The blended amine solutions with the lowest PZ concentrations (5wt% and 10wt%) were considered and compared to reduce the cost of the process, among which the blended solution of 10wt%PZ+35wt%MDEA (methyldiethanolamine) was found as the most appropriate solution in terms of CO₂ content in the outlet gas, rich-CO₂ loading, and regeneration heat duty.

Keywords: absorption, amine solutions, aspen HYSYS, CO₂ loading, piperazine, regeneration heat duty

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Authors: Michel A. Thomet

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A discrete-event simulation model was used to perform a Reliability-Availability-Maintainability (RAM) study of a large petrochemical complex which included sixteen process units, and seven feeds and intermediate streams. All the feeds and intermediate streams have associated storage tanks, so that if a processing unit fails and shuts down, the downstream units can keep producing their outputs. This also helps the upstream units which do not have to reduce their outputs, but can store their excess production until the failed unit restart. Each process unit and each pipe section carrying the feeds and intermediate streams has a probability of failure with an associated distribution and a Mean Time Between Failure (MTBF), as well as a distribution of the time to restore and a Mean Time To Restore (MTTR). The utilities supporting the process units can also fail and have their own distributions with specific MTBF and MTTR. The model runs are for ten years or more and the runs are repeated several times to obtain statistically relevant results. One of the main results is the On-Stream factor (OSF) of each process unit (percent of hours in a year when the unit is running in nominal conditions). One of the objectives of the study was to investigate if the storage capacity of each of the feeds and the intermediate stream was adequate. This was done by increasing the storage capacities in several steps and through running the simulation to see if the OSF were improved and by how much. Other objectives were to see if the failure of the utilities were an important factor in the overall OSF, and what could be done to reduce their failure rates through redundant equipment.

Keywords: business continuity, on-stream factor, petrochemical, RAM study, simulation, MTBF

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Authors: Dara Satyadileep, Abdallah S. Berrouk

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Selective absorption of Hydrogen Sulphide (H2S) using methyldiethanol amine (MDEA) has become a point of interest as means of minimizing capital and operating costs of gas sweetening plants. This paper discusses the prominence of optimum design of column internals to best achieve H2S selectivity using MDEA. To this end, a kinetics-based process simulation model has been developed for a commercial gas sweetening unit. Trends of sweet gas H2S & CO2 contents as function of fraction active area (and hence residence time) have been explained through analysis of interdependent heat and mass transfer phenomena. Guidelines for column internals design in order to achieve desired degree of H2S selectivity are provided. Also the effectiveness of various operating conditions in achieving H2S selectivity for an industrial absorber with fixed internals is investigated.

Keywords: gas sweetening, H2S selectivity, methyldiethanol amine, process simulation, residence time

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Authors: Anurag Bhambhani, Jan Peter Van Der Hoek, Zoran Kapelan

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The food system depends on the availability of Phosphorus (P) and Nitrogen (N). Growing population, depleting Phosphorus reserves and energy-intensive industrial nitrogen fixation are threats to their future availability. Recovering P and N from domestic sewage water offers a solution. Recovered P and N can be applied to agricultural land, replacing virgin P and N. Thus, recovery from sewage water offers a solution befitting a circular economy. To ensure minimum waste and maximum resource efficiency a circularity assessment method is crucial to optimize nutrient flows and minimize losses. Material Circularity Indicator (MCI) is a useful method to quantify the circularity of materials. It was developed for materials that remain within the market and recently extended to include biotic materials that may be composted or used for energy recovery after end-of-use. However, MCI has not been used in the context of nutrient recovery. Besides, MCI is time-static, i.e., it cannot account for dynamic systems such as the terrestrial nutrient cycles. Nutrient application to agricultural land is a highly dynamic process wherein flows and stocks change with time. The rate of recycling of nutrients in nature can depend on numerous factors such as prevailing soil conditions, local hydrology, the presence of animals, etc. Therefore, a dynamic model of nutrient flows with indicators is needed for the circularity assessment. A simple substance flow model of P and N will be developed with the help of flow equations and transfer coefficients that incorporate the nutrient recovery step along with the agricultural application, the volatilization and leaching processes, plant uptake and subsequent animal and human uptake. The model is then used for calculating the proportions of linear and restorative flows (coming from reused/recycled sources). The model will simulate the adsorption process based on the quantity of adsorbent and nutrient concentration in the water. Thereafter, the application of the adsorbed nutrients to agricultural land will be simulated based on adsorbate release kinetics, local soil conditions, hydrology, vegetation, etc. Based on the model, the restorative nutrient flow (returning to the sewage plant following human consumption) will be calculated. The developed methodology will be applied to a case study of resource recovery from wastewater. In the aforementioned case study located in Italy, biochar or zeolite is to be used for recovery of P and N from domestic sewage through adsorption and thereafter, used as a slow-release fertilizer in agriculture. Using this model, information regarding the efficiency of nutrient recovery and application can be generated. This can help to optimize the recovery process and application of the nutrients. Consequently, this will help to optimize nutrient recovery and application and reduce the dependence of the food system on the virgin extraction of P and N.

Keywords: circular economy, dynamic substance flow, nutrient cycles, resource recovery from water

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Authors: Sungho Kim, Dae Shik Kim, Jong Min Lee

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Fluid catalytic cracking (FCC) process is one of the most important process in modern refinery indusrty. This paper focuses on the fluid catalytic cracking (FCC) process. As the FCC process is difficult to model well, due to its nonlinearities and various interactions between its process variables, rigorous process modeling of whole FCC plant is demanded for control and plant-wide optimization of the plant. In this study, a process design for the FCC plant includes riser reactor, main fractionator, and gas processing unit was developed. A reactor model was described based on four-lumped kinetic scheme. Main fractionator, gas processing unit and other process units are designed to simulate real plant data, using a process flowsheet simulator, Aspen PLUS. The custom reactor model was integrated with the process flowsheet simulator to develop an integrated process model.

Keywords: fluid catalytic cracking, simulation, plant data, process design

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Authors: Kaushikk Iyer, Richard M Hall, David Keeling

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Hardware-in-the-loop (HIL) simulation is an advanced technique for developing and testing complex real-time control systems. This paper presents the benefits of HIL simulation and how it can be implemented and used effectively to develop, test, and validate advanced control algorithms used in a spinal joint Wear simulator for the Tribological testing of spinal disc prostheses. spinal wear simulator is technologically the most advanced machine currently employed For the in-vitro testing of newly developed spinal Discimplants. However, the existing control techniques, such as a simple position control Does not allow the simulator to test non-sinusoidal waveforms. Thus, there is a need for better and advanced control methods that can be developed and tested Rigorouslybut safely before deploying it into the real simulator. A benchtop HILsetupis was created for experimentation, controller verification, and validation purposes, allowing different control strategies to be tested rapidly in a safe environment. The HIL simulation aspect in this setup attempts to replicate similar spinal motion and loading conditions. The spinal joint wear simulator containsa four-Barlinkpowered by electromechanical actuators. LabVIEW software is used to design a kinematic model of the spinal wear Simulator to Validatehow each link contributes towards the final motion of the implant under test. As a result, the implant articulates with an angular motion specified in the international standards, ISO-18192-1, that define fixed, simplified, and sinusoid motion and load profiles for wear testing of cervical disc implants. Using a PID controller, a velocity-based position control algorithm was developed to interface with the benchtop setup that performs HIL simulation. In addition to PID, a fuzzy logic controller (FLC) was also developed that acts as a supervisory controller. FLC provides intelligence to the PID controller by By automatically tuning the controller for profiles that vary in amplitude, shape, and frequency. This combination of the fuzzy-PID controller is novel to the wear testing application for spinal simulators and demonstrated superior performance against PIDwhen tested for a spectrum of frequency. Kaushikk Iyer is a Ph.D. Student at the University of Leeds and an employee at Key Engineering Solutions, Leeds, United Kingdom, (e-mail: [email protected], phone: +44 740 541 5502). Richard M Hall is with the University of Leeds, the United Kingdom as a professor in the Mechanical Engineering Department (e-mail: [email protected]). David Keeling is the managing director of Key Engineering Solutions, Leeds, United Kingdom (e-mail: [email protected]). Results obtained are successfully validated against the load and motion tolerances specified by the ISO18192-1 standard and fall within limits, that is, ±0.5° at the maxima and minima of the motion and ±2 % of the complete cycle for phasing. The simulation results prove the efficacy of the test setup using HIL simulation to verify and validate the accuracy and robustness of the prospective controller before its deployment into the spinal wear simulator. This method of testing controllers enables a wide range of possibilities to test advanced control algorithms that can potentially test even profiles of patients performing various dailyliving activities.

Keywords: Fuzzy-PID controller, hardware-in-the-loop (HIL), real-time simulation, spinal wear simulator

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Authors: Chaitanya H. Acharya, Pavan Kumar P., Gopalakrishna Narayana

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In the realm of aerodynamics, numerous vehicles incorporate moving components to enhance their performance. For instance, airliners deploy hydraulically operated flaps and ailerons during take-off and landing, while Formula 1 racing cars utilize hydraulic tubes and actuators for various components, including the Drag Reduction System (DRS). The DRS, consisting of a rear wing and adjustable flaps, plays a crucial role in overtaking manoeuvres. The DRS has two positions: the default position with the flaps down, providing high downforce, and the lifted position, which reduces drag, allowing for increased speed and aiding in overtaking. Swift deployment of the DRS during races is essential for overtaking competitors. The fluid flow over the rear wing flap becomes intricate during deployment, involving flow reversal and operational changes, leading to unsteady flow physics that significantly influence aerodynamic characteristics. Understanding the drag and downforce during DRS deployment is crucial for determining race outcomes. While experiments can yield accurate aerodynamic data, they can be expensive and challenging to conduct across varying speeds. Computational Fluid Dynamics (CFD) emerges as a cost-effective solution to predict drag and downforce across a range of speeds, especially with the rapid deployment of the DRS. This study employs the finite volume-based solver Ansys Fluent, incorporating dynamic mesh motions and a turbulent model to capture the complex flow phenomena associated with the moving rear wing flap. A dedicated section for the rare wing-flap is considered in the present simulations, and the aerodynamics of these sections closely resemble S1223 aerofoils. Before delving into the simulations of the rare wing-flap aerofoil, numerical results undergo validation using experimental data from an NLR flap aerofoil case, encompassing different flap angles at two distinct angles of attack was carried out. The increase in flap angle as increase in lift and drag is observed for a given angle of attack. The simulation methodology for the rare-wing-flap aerofoil case involves specific time durations before lifting the flap. During this period, drag and downforce values are determined as 330 N and 1800N, respectively. Following the flap lift, a noteworthy reduction in drag to 55 % and a decrease in downforce to 17 % are observed. This understanding is critical for making instantaneous decisions regarding the deployment of the Drag Reduction System (DRS) at specific speeds, thereby influencing the overall performance of the Formula 1 racing car. Hence, this work emphasizes the utilization of dynamic mesh motion methodology to predict the aerodynamic characteristics during the deployment of the DRS in a Formula 1 racing car.

Keywords: DRS, CFD, drag, downforce, dynamics mesh motion

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Authors: Turban Kar, Maitree Bhattacharyya

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Curcumin, a dietary antioxidant has been identified as a wonder molecule to possess therapeutic properties protecting the cellular macromolecules from oxidative damage. In our experimental study, we have explored the effectiveness of curcumin in protecting the structural paradigm of Human Serum Albumin (HSA) when exposed to gamma irradiation. HSA, being an important transport protein of the circulatory system, is involved in binding of variety of metabolites, drugs, dyes and fatty acids due to the presence of hydrophobic pockets inside the structure. HSA is also actively involved in the transportation of drugs and metabolites to their targets, because of its long half-life and regulation of osmotic blood pressure. Gamma rays, in its increasing concentration, results in structural alteration of the protein and superoxide radical generation. Curcumin, on the other hand, mitigates the damage, which has been evidenced in the following experiments. Our study explores the possibility for protection by curcumin during the molecular and conformational changes of HSA when exposed to gamma irradiation. We used a combination of spectroscopic methods to probe the conformational ensemble of the irradiated HSA and finally evaluated the extent of restoration by curcumin. SDS - PAGE indicated the formation of cross linked aggregates as a consequence of increasing exposure of gamma radiation. CD and FTIR spectroscopy inferred significant decrease in alpha helix content of HSA from 57% to 15% with increasing radiation doses. Steady state and time resolved fluorescence studies complemented the spectroscopic measurements when lifetime decay was significantly reduced from 6.35 ns to 0.37 ns. Hydrophobic and bityrosine study showed the effectiveness of curcumin for protection against radiation induced free radical generation. Moreover, bityrosine and hydrophobic profiling of gamma irradiated HSA in presence and absence of curcumin provided light on the formation of ROS species generation and the protective (magical) role of curcumin. The molecular mechanism of curcumin protection to HSA from gamma irradiation is yet unknown, though a possible explanation has been proposed in this work using Thioflavin T assay. It was elucidated, that when HSA is irradiated at low dose of gamma radiation in presence of curcumin, it is capable of retaining the native characteristic properties to a greater extent indicating stabilization of molecular structure. Thus, curcumin may be utilized as a therapeutic strategy to protect cellular proteins.

Keywords: Bityrosine content, conformational change, curcumin, gamma radiation, human serum albumin

Procedia PDF Downloads 156

Authors: Milica Karadzic, Lidija Jevric, Sanja Podunavac-Kuzmanovic, Strahinja Kovacevic, Anamarija Mandic, Katarina Penov Gasi, Marija Sakac, Aleksandar Okljesa, Andrea Nikolic

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The present paper deals with chromatographic lipophilicity prediction of newly synthesized steroid derivatives. The prediction was achieved using in silico generated molecular descriptors and quantitative structure-retention relationship (QSRR) methodology with the artificial neural networks (ANN) approach. Chromatographic lipophilicity of the investigated compounds was expressed as retention factor value logk. For QSRR modeling, a feedforward back-propagation ANN with gradient descent learning algorithm was applied. Using the novel sum of ranking differences (SRD) method generated ANN models were ranked. The aim was to distinguish the most consistent QSRR model that can be found, and similarity or dissimilarity between the models that could be noticed. In this study, SRD was performed with average values of retention factor value logk as reference values. An excellent correlation between experimentally observed retention factor value logk and values predicted by the ANN was obtained with a correlation coefficient higher than 0.9890. Statistical results show that the established ANN models can be applied for required purpose. This article is based upon work from COST Action (TD1305), supported by COST (European Cooperation in Science and Technology).

Keywords: artificial neural networks, liquid chromatography, molecular descriptors, steroids, sum of ranking differences

Procedia PDF Downloads 319

Authors: Sriram Kashyap Prasad, Ionut Florescu

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This study models the intraday asset prices as driven by Markov process. This work identifies the latent states of the Hidden Markov model, using limit order book data (trades and quotes) to continuously estimate the states throughout the day. This work builds a trading strategy using estimated states to generate signals. The strategy utilizes current state to recalibrate buy/ sell levels and the transition between states to trigger stop-loss when adverse price movements occur. The proposed trading strategy is tested on the Stevens High Frequency Trading (SHIFT) platform. SHIFT is a highly realistic market simulator with functionalities for creating an artificial market simulation by deploying agents, trading strategies, distributing initial wealth, etc. In the implementation several assets on the NASDAQ exchange are used for testing. In comparison to a strategy with static buy/ sell levels, this study shows that the number of limit orders that get matched and executed can be increased. Executing limit orders earns rebates on NASDAQ. The system can capture jumps in the limit order book prices, provide dynamic buy/sell levels and trigger stop loss signals to improve the PnL (Profit and Loss) performance of the strategy.

Keywords: algorithmic trading, Hidden Markov model, high frequency trading, limit order book learning

Procedia PDF Downloads 151

Authors: Evgeniya Orlova, Dmitriy Feoktistov, Geniy Kuznetsov

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Spreading of a droplet over a solid substrate is a key phenomenon observed in the following engineering applications: thin film coating, oil extraction, inkjet printing, and spray cooling of heated surfaces. Droplet cooling systems are known to be more effective than film or rivulet cooling systems. It is caused by the greater evaporation surface area of droplets compared with the film of the same mass and wetting surface. And the greater surface area of droplets is connected with the curvature of the interface. Location of the droplets on the cooling surface influences on the heat transfer conditions. The close distance between the droplets provides intensive heat removal, but there is a possibility of their coalescence in the liquid film. The long distance leads to overheating of the local areas of the cooling surface and the occurrence of thermal stresses. To control the location of droplets is possible by changing the roughness, structure and chemical composition of the surface. Thus, control of spreading can be implemented. The most important characteristic of spreading of droplets on solid surfaces is a dynamic contact angle, which is a function of the contact line speed or capillary number. However, there is currently no universal equation, which would describe the relationship between these parameters. This paper presents the results of the experimental studies of water droplet spreading on metal substrates with different surface roughness. The effect of the droplet growth rate and the surface roughness on spreading characteristics was studied at low capillary numbers. The shadow method using high speed video cameras recording up to 10,000 frames per seconds was implemented. A droplet profile was analyzed by Axisymmetric Drop Shape Analyses techniques. According to change of the dynamic contact angle and the contact line speed three sequential spreading stages were observed: rapid increase in the dynamic contact angle; monotonous decrease in the contact angle and the contact line speed; and form of the equilibrium contact angle at constant contact line. At low droplet growth rate, the dynamic contact angle of the droplet spreading on the surfaces with the maximum roughness is found to increase throughout the spreading time. It is due to the fact that the friction force on such surfaces is significantly greater than the inertia force; and the contact line is pinned on microasperities of a relief. At high droplet growth rate the contact angle decreases during the second stage even on the surfaces with the maximum roughness, as in this case, the liquid does not fill the microcavities, and the droplet moves over the “air cushion”, i.e. the interface is a liquid/gas/solid system. Also at such growth rates pulsation of liquid flow was detected; and the droplet oscillates during the spreading. Thus, obtained results allow to conclude that it is possible to control spreading by using the surface roughness and the growth rate of droplets on surfaces as varied factors. Also, the research findings may be used for analyzing heat transfer in rivulet and drop cooling systems of high energy equipment.

Keywords: contact line speed, droplet growth rate, dynamic contact angle, shadow system, spreading

Procedia PDF Downloads 330

Authors: Kulvinder Singh Mann

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The usability and simulation of information systems, known as Hospital Information System (HIS), Radiology Information System (RIS), and Picture Archiving, Communication System, for electronic medical records has shown a good impact for actors in the hospital. The objective is to help and make their work easier; such as for a nurse or administration staff to record the medical records of the patient, and for a patient to check their bill transparently. However, several limitations still exists on such area regarding the type of data being stored in the system, ability for data transfer, storage and protocols to support communication between medical devices and digital images. This paper reports the simulation result of integrating several systems to cope with those limitations by using the Modality Worklist and DICOM standard. It succeeds in documenting the reason of that failure so future research will gain better understanding and be able to integrate those systems.

Keywords: HIS, RIS, PACS, modality worklist, DICOM, digital images

Procedia PDF Downloads 317

Authors: Ren-Jy Ben, Jo-Chi Jao, Chiu-Ya Liao, Ya-Ru Tsai, Lain-Chyr Hwang, Po-Chou Chen

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Cancer is still one of the serious diseases threatening the lives of human beings. How to have an early diagnosis and effective treatment for tumors is a very important issue. The animal carcinoma model can provide a simulation tool for the study of pathogenesis, biological characteristics and therapeutic effects. Recently, drug delivery systems have been rapidly developed to effectively improve the therapeutic effects. Liposome plays an increasingly important role in clinical diagnosis and therapy for delivering a pharmaceutic or contrast agent to the targeted sites. Liposome can be absorbed and excreted by the human body, and is well known that no harm to the human body. This study aimed to compare the therapeutic effects between encapsulated (doxorubicin liposomal, LipoDox) and un-encapsulated (doxorubicin, Dox) anti-tumor drugs using Magnetic Resonance Imaging (MRI). Twenty-four New Zealand rabbits implanted with VX2 carcinoma at left thigh were classified into three groups: control group (untreated), Dox-treated group and LipoDox-treated group, 8 rabbits for each group. MRI scans were performed three days after tumor implantation. A 1.5T GE Signa HDxt whole body MRI scanner with a high resolution knee coil was used in this study. After a 3-plane localizer scan was performed, Three-Dimensional (3D) Fast Spin Echo (FSE) T2-Weighted Images (T2WI) was used for tumor volumetric quantification. And Two-Dimensional (2D) spoiled gradient recalled echo (SPGR) dynamic Contrast-enhanced (DCE) MRI was used for tumor perfusion evaluation. DCE-MRI was designed to acquire four baseline images, followed by contrast agent Gd-DOTA injection through the ear vein of rabbits. Afterwards, a series of 32 images were acquired to observe the signals change over time in the tumor and muscle. The MRI scanning was scheduled on a weekly basis for a period of four weeks to observe the tumor progression longitudinally. The Dox and LipoDox treatments were prescribed 3 times in the first week immediately after VX2 tumor implantation. ImageJ was used to quantitate tumor volume and time course signal enhancement on DCE images. The changes of tumor size showed that the growth of VX2 tumors was effectively inhibited for both LipoDox-treated and Dox-treated groups. Furthermore, the tumor volume of LipoDox-treated group was significantly lower than that of Dox-treated group, which implies that LipoDox has better therapeutic effect than Dox. The signal intensity of LipoDox-treated group is significantly lower than that of the other two groups, which implies that targeted therapeutic drug remained in the tumor tissue. This study provides a radiation-free and non-invasive MRI method for therapeutic monitoring of targeted liposome on an animal tumor model.

Keywords: doxorubicin, dynamic contrast-enhanced MRI, lipodox, magnetic resonance imaging, VX2 tumor model

Procedia PDF Downloads 457

Authors: Vimal O. Kumar, C. K. Muthukumaran, P. Rakesh

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Liquid rocket engine (LRE) combustion chamber is subjected to pressure oscillation during the combustion process. The combustion noise (acoustic noise) is a broad band, small amplitude, high frequency component pressure oscillation. They constitute only a minor fraction ( < 1%) of the entire combustion process. However, this high frequency oscillation is huge concern during the design phase of LRE combustion chamber as it would cause catastrophic failure of the chamber. Depends on the chamber geometry, certain frequencies form standing wave pattern, and they resonate with high amplitude and are known as Eigen modes. These Eigen modes could cause failures unless it is suppressed to be within safe limits. These modes are categorized into radial, tangential, and azimuthal modes, and their structure inside the combustion chamber is of interest to the researchers. In the present proposal, experimental as well as numerical simulation will be performed to obtain the frequency-amplitude characteristics of the model combustion chamber for different baffle configuration. The main objective of this study is to find effect of baffle configuration that would provide better suppression of acoustic modes. The experimental study aims at measuring the frequency amplitude characteristics at certain points in the chamber wall. The experimental measurement will be also used for scheme used in numerical simulation. In addition to experiments, numerical simulation would provide detailed structure of the Eigenmodes exhibited and their level of suppression with the aid of different baffle configurations.

Keywords: baffle, instability, liquid rocket engine, pressure response of chamber

Procedia PDF Downloads 122

Authors: Mohamed O. Babana

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In wireless channel multipath is the propagation phenomena where the transmitted signal arrive at the receiver side with many of paths, the signal at these paths arrive with different time delay the results is random signal fading due to intersymbols interference(ISI). This paper deals with identification of orthogonal frequency division multiplexing (OFDM) technology, and how it is used to overcome intersymbol interference due to multipath. Also investigates the effect of Additive White Gaussian Noise Channel (AWGN) on OFDM using multi-level modulation of Phase Shift Keying (PSK), computer simulation to calculate the bit error rate (BER) under AWGN channel is applied. A comparison study is carried out to obtain the Bit Error Rate performance for OFDM to identify the best multi-level modulation of PSK.

Keywords: intersymbol interference(ISI), bit error rate(BER), modulation, multiplexing, simulation

Procedia PDF Downloads 422