Search results for: fdtd simulation
Commenced in January 2007
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Edition: International
Paper Count: 4983

Search results for: fdtd simulation

3333 Backstepping Design and Fractional Differential Equation of Chaotic System

Authors: Ayub Khan, Net Ram Garg, Geeta Jain

Abstract:

In this paper, backstepping method is proposed to synchronize two fractional-order systems. The simulation results show that this method can effectively synchronize two chaotic systems.

Keywords: backstepping method, fractional order, synchronization, chaotic system

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3332 A Two-Phase Flow Interface Tracking Algorithm Using a Fully Coupled Pressure-Based Finite Volume Method

Authors: Shidvash Vakilipour, Scott Ormiston, Masoud Mohammadi, Rouzbeh Riazi, Kimia Amiri, Sahar Barati

Abstract:

Two-phase and multi-phase flows are common flow types in fluid mechanics engineering. Among the basic and applied problems of these flow types, two-phase parallel flow is the one that two immiscible fluids flow in the vicinity of each other. In this type of flow, fluid properties (e.g. density, viscosity, and temperature) are different at the two sides of the interface of the two fluids. The most challenging part of the numerical simulation of two-phase flow is to determine the location of interface accurately. In the present work, a coupled interface tracking algorithm is developed based on Arbitrary Lagrangian-Eulerian (ALE) approach using a cell-centered, pressure-based, coupled solver. To validate this algorithm, an analytical solution for fully developed two-phase flow in presence of gravity is derived, and then, the results of the numerical simulation of this flow are compared with analytical solution at various flow conditions. The results of the simulations show good accuracy of the algorithm despite using a nearly coarse and uniform grid. Temporal variations of interface profile toward the steady-state solution show that a greater difference between fluids properties (especially dynamic viscosity) will result in larger traveling waves. Gravity effect studies also show that favorable gravity will result in a reduction of heavier fluid thickness and adverse gravity leads to increasing it with respect to the zero gravity condition. However, the magnitude of variation in favorable gravity is much more than adverse gravity.

Keywords: coupled solver, gravitational force, interface tracking, Reynolds number to Froude number, two-phase flow

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3331 The Impact of Artificial Intelligence on Pharmacy and Pharmacology

Authors: Mamdouh Milad Adly Morkos

Abstract:

Despite having the greatest rates of mortality and morbidity in the world, low- and middle-income (LMIC) nations trail high-income nations in terms of the number of clinical trials, the number of qualified researchers, and the amount of research information specific to their people. Health inequities and the use of precision medicine may be hampered by a lack of local genomic data, clinical pharmacology and pharmacometrics competence, and training opportunities. These issues can be solved by carrying out health care infrastructure development, which includes data gathering and well-designed clinical pharmacology training in LMICs. It will be advantageous if there is international cooperation focused at enhancing education and infrastructure and promoting locally motivated clinical trials and research. This paper outlines various instances where clinical pharmacology knowledge could be put to use, including pharmacogenomic opportunities that could lead to better clinical guideline recommendations. Examples of how clinical pharmacology training can be successfully implemented in LMICs are also provided, including clinical pharmacology and pharmacometrics training programmes in Africa and a Tanzanian researcher's personal experience while on a training sabbatical in the United States. These training initiatives will profit from advocacy for clinical pharmacologists' employment prospects and career development pathways, which are gradually becoming acknowledged and established in LMICs. The advancement of training and research infrastructure to increase clinical pharmacologists' knowledge in LMICs would be extremely beneficial because they have a significant role to play in global health

Keywords: electromagnetic solar system, nano-material, nano pharmacology, pharmacovigilance, quantum theoryclinical simulation, education, pharmacology, simulation, virtual learning low- and middle-income, clinical pharmacology, pharmacometrics, career development pathways

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3330 Energy Storage in the Future of Ethiopia Renewable Electricity Grid System

Authors: Dawit Abay Tesfamariam

Abstract:

Ethiopia’s Climate- Resilient Green Economy strategy focuses mainly on generating and utilization of Renewable Energy (RE). The data collected in 2016 by Ethiopian Electric Power (EEP) indicates that the intermittent RE sources on the grid from solar and wind energy were only 8 % of the total energy produced. On the other hand, the EEP electricity generation plan in 2030 indicates that 36 % of the energy generation share will be covered by solar and wind sources. Thus, a case study was initiated to model and compute the balance and consumption of electricity in three different scenarios: 2016, 2025, and 2030 using the Energy PLAN Model (EPM). Initially, the model was validated using the 2016 annual power-generated data to conduct the EPM analysis for two predictive scenarios. The EPM simulation analysis using EPM for 2016 showed that there was no significant excess power generated. Hence, the model’s results are in line with the actual 2016 output. Thus, the EPM was applied to analyze the role of energy storage in RE in Ethiopian grid systems. The results of the EPM simulation analysis showed there will be excess production of 402 /7963 MW average and maximum, respectively, in 2025. The excess power was dominant in all months except in the three rainy months of the year (June, July, and August). Consequently, based on the validated outcomes of EPM indicates, there is a good reason to think about other alternatives for the utilization of excess energy and storage of RE. Thus, from the scenarios and model results obtained, it is realistic to infer that; if the excess power is utilized with a storage mechanism that can stabilize the grid system; as a result, the extra RE generated can be exported to support the economy. Therefore, researchers must continue to upgrade the current and upcoming energy storage system to synchronize with RE potentials that can be generated from RE.

Keywords: renewable energy, storage, wind, energyplan

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3329 Comparative Study of Free Vibrational Analysis and Modes Shapes of FSAE Car Frame Using Different FEM Modules

Authors: Rajat Jain, Himanshu Pandey, Somesh Mehta, Pravin P. Patil

Abstract:

Formula SAE cars are the student designed and fabricated formula prototype cars, designed according to SAE INTERNATIONAL design rules which compete in the various national and international events. This paper shows a FEM based comparative study of free vibration analysis of different mode shapes of a formula prototype car chassis frame. Tubing sections of different diameters as per the design rules are designed in such a manner that the desired strength can be achieved. Natural frequency of first five mode was determined using finite element analysis method. SOLIDWORKS is used for designing the frame structure and SOLIDWORKS SIMULATION and ANSYS WORKBENCH 16.2 are used for the modal analysis. Mode shape results of ANSYS and SOLIDWORKS were compared. Fixed –fixed boundary conditions are used for fixing the A-arm wishbones. The simulation results were compared for the validation of the study. First five modes were compared and results were found within the permissible limits. The AISI4130 (CROMOLY- chromium molybdenum steel) material is used and the chassis frame is discretized with fine quality QUAD mesh followed by Fixed-fixed boundary conditions. The natural frequency of the chassis frame is 53.92-125.5 Hz as per the results of ANSYS which is found within the permissible limits. The study is concluded with the light weight and compact chassis frame without compensation with strength. This design allows to fabricate an extremely safe driver ergonomics, compact, dynamically stable, simple and light weight tubular chassis frame with higher strength.

Keywords: FEM, modal analysis, formula SAE cars, chassis frame, Ansys

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3328 Modeling and Simulating Productivity Loss Due to Project Changes

Authors: Robert Pellerin, Michel Gamache, Remi Trudeau, Nathalie Perrier

Abstract:

The context of large engineering projects is particularly favorable to the appearance of engineering changes and contractual modifications. These elements are potential causes for claims. In this paper, we investigate one of the critical components of the claim management process: the calculation of the impacts of changes in terms of losses of productivity due to the need to accelerate some project activities. When project changes are initiated, delays can arise. Indeed, project activities are often executed in fast-tracking in an attempt to respect the completion date. But the acceleration of project execution and the resulting rework can entail important costs as well as induce productivity losses. In the past, numerous methods have been proposed to quantify the duration of delays, the gains achieved by project acceleration, and the loss of productivity. The calculation related to those changes can be divided into two categories: direct cost and indirect cost. The direct cost is easily quantifiable as opposed to indirect costs which are rarely taken into account during the calculation of the cost of an engineering change or contract modification despite several research projects have been made on this subject. However, proposed models have not been accepted by companies yet, nor they have been accepted in court. Those models require extensive data and are often seen as too specific to be used for all projects. These techniques are also ignoring the resource constraints and the interdependencies between the causes of delays and the delays themselves. To resolve this issue, this research proposes a simulation model that mimics how major engineering changes or contract modifications are handled in large construction projects. The model replicates the use of overtime in a reactive scheduling mode in order to simulate the loss of productivity present when a project change occurs. Multiple tests were conducted to compare the results of the proposed simulation model with statistical analysis conducted by other researchers. Different scenarios were also conducted in order to determine the impact the number of activities, the time of occurrence of the change, the availability of resources, and the type of project changes on productivity loss. Our results demonstrate that the number of activities in the project is a critical variable influencing the productivity of a project. When changes occur, the presence of a large number of activities leads to a much lower productivity loss than a small number of activities. The speed of reducing productivity for 30-job projects is about 25 percent faster than the reduction speed for 120-job projects. The moment of occurrence of a change also shows a significant impact on productivity. Indeed, the sooner the change occurs, the lower the productivity of the labor force. The availability of resources also impacts the productivity of a project when a change is implemented. There is a higher loss of productivity when the amount of resources is restricted.

Keywords: engineering changes, indirect costs overtime, productivity, scheduling, simulation

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3327 Simulated Mechanical Analysis on Hydroxyapatite Coated Porous Polylactic Acid Scaffold for Bone Grafting

Authors: Ala Abobakr Abdulhafidh Al-Dubai

Abstract:

Bone loss has risen due to fractures, surgeries, and traumatic injuries. Scientists and engineers have worked over the years to find solutions to heal and accelerate bone regeneration. The bone grafting technique has been utilized, which projects significant improvement in the bone regeneration area. An extensive study is essential on the relation between the mechanical properties of bone scaffolds and the pore size of the scaffolds, as well as the relation between the mechanical properties of bone scaffolds with the development of bioactive coating on the scaffolds. In reducing the cost and time, a mechanical simulation analysis is beneficial to simulate both relations. Therefore, this study highlights the simulated mechanical analyses on three-dimensional (3D) polylactic acid (PLA) scaffolds at two different pore sizes (P: 400 and 600 μm) and two different internals distances of (D: 600 and 900 μm), with and without the presence of hydroxyapatite (HA) coating. The 3D scaffold models were designed using SOLIDWORKS software. The respective material properties were assigned with the fixation of boundary conditions on the meshed 3D models. Two different loads were applied on the PLA scaffolds, including side loads of 200 N and vertical loads of 2 kN. While only vertical loads of 2 kN were applied on the HA coated PLA scaffolds. The PLA scaffold P600D900, which has the largest pore size and maximum internal distance, generated the minimum stress under the applied vertical load. However, that same scaffold became weaker under the applied side load due to the high construction gap between the pores. The development of HA coating on top of the PLA scaffolds induced greater stress generation compared to the non-coated scaffolds which is tailorable for bone implantation. This study concludes that the pore size and the construction of HA coating on bone scaffolds affect the mechanical strength of the bone scaffolds.

Keywords: hydroxyapatite coating, bone scaffold, mechanical simulation, three-dimensional (3D), polylactic acid (PLA).

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3326 Towards Designing of a Potential New HIV-1 Protease Inhibitor Using Quantitative Structure-Activity Relationship Study in Combination with Molecular Docking and Molecular Dynamics Simulations

Authors: Mouna Baassi, Mohamed Moussaoui, Hatim Soufi, Sanchaita RajkhowaI, Ashwani Sharma, Subrata Sinha, Said Belaaouad

Abstract:

Human Immunodeficiency Virus type 1 protease (HIV-1 PR) is one of the most challenging targets of antiretroviral therapy used in the treatment of AIDS-infected people. The performance of protease inhibitors (PIs) is limited by the development of protease mutations that can promote resistance to the treatment. The current study was carried out using statistics and bioinformatics tools. A series of thirty-three compounds with known enzymatic inhibitory activities against HIV-1 protease was used in this paper to build a mathematical model relating the structure to the biological activity. These compounds were designed by software; their descriptors were computed using various tools, such as Gaussian, Chem3D, ChemSketch and MarvinSketch. Computational methods generated the best model based on its statistical parameters. The model’s applicability domain (AD) was elaborated. Furthermore, one compound has been proposed as efficient against HIV-1 protease with comparable biological activity to the existing ones; this drug candidate was evaluated using ADMET properties and Lipinski’s rule. Molecular Docking performed on Wild Type and Mutant Type HIV-1 proteases allowed the investigation of the interaction types displayed between the proteases and the ligands, Darunavir (DRV) and the new drug (ND). Molecular dynamics simulation was also used in order to investigate the complexes’ stability, allowing a comparative study of the performance of both ligands (DRV & ND). Our study suggested that the new molecule showed comparable results to that of Darunavir and may be used for further experimental studies. Our study may also be used as a pipeline to search and design new potential inhibitors of HIV-1 proteases.

Keywords: QSAR, ADMET properties, molecular docking, molecular dynamics simulation.

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3325 Plasma Ion Implantation Study: A Comparison between Tungsten and Tantalum as Plasma Facing Components

Authors: Tahreem Yousaf, Michael P. Bradley, Jerzy A. Szpunar

Abstract:

Currently, nuclear fusion is considered one of the most favorable options for future energy generation, due both to its abundant fuel and lack of emissions. For fusion power reactors, a major problem will be a suitable material choice for the Plasma Facing Components (PFCs) which will constitute the reactor first wall. Tungsten (W) has advantages as a PFC material because of its high melting point, low vapour pressure, high thermal conductivity and low retention of hydrogen isotopes. However, several adverse effects such as embrittlement, melting and morphological evolution have been observed in W when it is bombarded by low-energy and high-fluence helium (He) and deuterium (D) ions, as a simulation conditions adjacent to a fusion plasma. Recently, tantalum (Ta) also investigate as PFC and show better reluctance to nanostructure fuzz as compared to W under simulated fusion plasma conditions. But retention of D ions found high in Ta than W. Preparatory to plasma-based ion implantation studies, the effect of D and He ion impact on W and Ta is predicted by using the stopping and range of ions in the matter (SRIM) code. SRIM provided some theoretical results regarding projected range, ion concentration (at. %) and displacement damage (dpa) in W and Ta. The projected range for W under Irradiation of He and D ions with an energy of 3-keV and 1×fluence is determined 75Å and 135 Å and for Ta 85Å and 155Å, respectively. For both W and Ta samples, the maximum implanted peak for helium is predicted ~ 5.3 at. % at 12 nm and for De ions concentration peak is located near 3.1 at. % at 25 nm. For the same parameters, the displacement damage for He ions is observed in W ~ 0.65 dpa and Ta ~ 0.35 dpa at 5 nm. For D ions the displacement damage for W ~ 0.20 dpa at 8 nm and Ta ~ 0.175 dpa at 7 nm. The mean implantation depth is same for W and Ta, i.e. for He ions ~ 40 nm and D ions ~ 70 nm. From these results, we conclude that retention of D is high than He ions, but damage is low for Ta as compared to W. Further investigation still in progress regarding W and T.

Keywords: helium and deuterium ion impact, plasma facing components, SRIM simulation, tungsten, tantalum

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3324 Modeling and Characterization of Organic LED

Authors: Bouanati Sidi Mohammed, N. E. Chabane Sari, Mostefa Kara Selma

Abstract:

It is well-known that Organic light emitting diodes (OLEDs) are attracting great interest in the display technology industry due to their many advantages, such as low price of manufacturing, large-area of electroluminescent display, various colors of emission included white light. Recently, there has been much progress in understanding the device physics of OLEDs and their basic operating principles. In OLEDs, Light emitting is the result of the recombination of electron and hole in light emitting layer, which are injected from cathode and anode. For improve luminescence efficiency, it is needed that hole and electron pairs exist affluently and equally and recombine swiftly in the emitting layer. The aim of this paper is to modeling polymer LED and OLED made with small molecules for studying the electrical and optical characteristics. The first simulation structures used in this paper is a mono layer device; typically consisting of the poly (2-methoxy-5(2’-ethyl) hexoxy-phenylenevinylene) (MEH-PPV) polymer sandwiched between an anode usually an indium tin oxide (ITO) substrate, and a cathode, such as Al. In the second structure we replace MEH-PPV by tris (8-hydroxyquinolinato) aluminum (Alq3). We choose MEH-PPV because of it's solubility in common organic solvents, in conjunction with a low operating voltage for light emission and relatively high conversion efficiency and Alq3 because it is one of the most important host materials used in OLEDs. In this simulation, the Poole-Frenkel- like mobility model and the Langevin bimolecular recombination model have been used as the transport and recombination mechanism. These models are enabled in ATLAS -SILVACO software. The influence of doping and thickness on I(V) characteristics and luminescence, are reported.

Keywords: organic light emitting diode, polymer lignt emitting diode, organic materials, hexoxy-phenylenevinylene

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3323 The Direct Deconvolutional Model in the Large-Eddy Simulation of Turbulence

Authors: Ning Chang, Zelong Yuan, Yunpeng Wang, Jianchun Wang

Abstract:

The utilization of Large Eddy Simulation (LES) has been extensive in turbulence research. LES concentrates on resolving the significant grid-scale motions while representing smaller scales through subfilter-scale (SFS) models. The deconvolution model, among the available SFS models, has proven successful in LES of engineering and geophysical flows. Nevertheless, the thorough investigation of how sub-filter scale dynamics and filter anisotropy affect SFS modeling accuracy remains lacking. The outcomes of LES are significantly influenced by filter selection and grid anisotropy, factors that have not been adequately addressed in earlier studies. This study examines two crucial aspects of LES: Firstly, the accuracy of direct deconvolution models (DDM) is evaluated concerning sub-filter scale (SFS) dynamics across varying filter-to-grid ratios (FGR) in isotropic turbulence. Various invertible filters are employed, including Gaussian, Helmholtz I and II, Butterworth, Chebyshev I and II, Cauchy, Pao, and rapidly decaying filters. The importance of FGR becomes evident as it plays a critical role in controlling errors for precise SFS stress prediction. When FGR is set to 1, the DDM models struggle to faithfully reconstruct SFS stress due to inadequate resolution of SFS dynamics. Notably, prediction accuracy improves when FGR is set to 2, leading to accurate reconstruction of SFS stress, except for cases involving Helmholtz I and II filters. Remarkably high precision, nearly 100%, is achieved at an FGR of 4 for all DDM models. Furthermore, the study extends to filter anisotropy and its impact on SFS dynamics and LES accuracy. By utilizing the dynamic Smagorinsky model (DSM), dynamic mixed model (DMM), and direct deconvolution model (DDM) with anisotropic filters, aspect ratios (AR) ranging from 1 to 16 are examined in LES filters. The results emphasize the DDM’s proficiency in accurately predicting SFS stresses under highly anisotropic filtering conditions. Notably high correlation coefficients exceeding 90% are observed in the a priori study for the DDM’s reconstructed SFS stresses, surpassing those of the DSM and DMM models. However, these correlations tend to decrease as filter anisotropy increases. In the a posteriori analysis, the DDM model consistently outperforms the DSM and DMM models across various turbulence statistics, including velocity spectra, probability density functions related to vorticity, SFS energy flux, velocity increments, strainrate tensors, and SFS stress. It is evident that as filter anisotropy intensifies, the results of DSM and DMM deteriorate, while the DDM consistently delivers satisfactory outcomes across all filter-anisotropy scenarios. These findings underscore the potential of the DDM framework as a valuable tool for advancing the development of sophisticated SFS models for LES in turbulence research.

Keywords: deconvolution model, large eddy simulation, subfilter scale modeling, turbulence

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3322 Study of Structural Behavior and Proton Conductivity of Inorganic Gel Paste Electrolyte at Various Phosphorous to Silicon Ratio by Multiscale Modelling

Authors: P. Haldar, P. Ghosh, S. Ghoshdastidar, K. Kargupta

Abstract:

In polymer electrolyte membrane fuel cells (PEMFC), the membrane electrode assembly (MEA) is consisting of two platinum coated carbon electrodes, sandwiched with one proton conducting phosphoric acid doped polymeric membrane. Due to low mechanical stability, flooding and fuel cell crossover, application of phosphoric acid in polymeric membrane is very critical. Phosphorous and silica based 3D inorganic gel gains the attention in the field of supercapacitors, fuel cells and metal hydrate batteries due to its thermally stable highly proton conductive behavior. Also as a large amount of water molecule and phosphoric acid can easily get trapped in Si-O-Si network cavities, it causes a prevention in the leaching out. In this study, we have performed molecular dynamics (MD) simulation and first principle calculations to understand the structural, electronics and electrochemical and morphological behavior of this inorganic gel at various P to Si ratios. We have used dipole-dipole interactions, H bonding, and van der Waals forces to study the main interactions between the molecules. A 'structure property-performance' mapping is initiated to determine optimum P to Si ratio for best proton conductivity. We have performed the MD simulations at various temperature to understand the temperature dependency on proton conductivity. The observed results will propose a model which fits well with experimental data and other literature values. We have also studied the mechanism behind proton conductivity. And finally we have proposed a structure for the gel paste with optimum P to Si ratio.

Keywords: first principle calculation, molecular dynamics simulation, phosphorous and silica based 3D inorganic gel, polymer electrolyte membrane fuel cells, proton conductivity

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3321 Energy Performance Gaps in Residences: An Analysis of the Variables That Cause Energy Gaps and Their Impact

Authors: Amrutha Kishor

Abstract:

Today, with the rising global warming and depletion of resources every industry is moving toward sustainability and energy efficiency. As part of this movement, it is nowadays obligatory for architects to play their part by creating energy predictions for their designs. But in a lot of cases, these predictions do not reflect the real quantities of energy in newly built buildings when operating. These can be described as ‘Energy Performance Gaps’. This study aims to determine the underlying reasons for these gaps. Seven houses designed by Allan Joyce Architects, UK from 1998 until 2019 were considered for this study. The data from the residents’ energy bills were cross-referenced with the predictions made with the software SefairaPro and from energy reports. Results indicated that the predictions did not match the actual energy usage. An account of how energy was used in these seven houses was made by means of personal interviews. The main factors considered in the study were occupancy patterns, heating systems and usage, lighting profile and usage, and appliances’ profile and usage. The study found that the main reasons for the creation of energy gaps were the discrepancies in occupant usage and patterns of energy consumption that are predicted as opposed to the actual ones. This study is particularly useful for energy-conscious architectural firms to fine-tune the approach to designing houses and analysing their energy performance. As the findings reveal that energy usage in homes varies based on the way residents use the space, it helps deduce the most efficient technological combinations. This information can be used to set guidelines for future policies and regulations related to energy consumption in homes. This study can also be used by the developers of simulation software to understand how architects use their product and drive improvements in its future versions.

Keywords: architectural simulation, energy efficient design, energy performance gaps, environmental design

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3320 Alternative Robust Estimators for the Shape Parameters of the Burr XII Distribution

Authors: Fatma Zehra Doğru, Olcay Arslan

Abstract:

In this paper, we propose alternative robust estimators for the shape parameters of the Burr XII distribution. We provide a small simulation study and a real data example to illustrate the performance of the proposed estimators over the ML and the LS estimators.

Keywords: burr xii distribution, robust estimator, m-estimator, least squares

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3319 Medical Workforce Knowledge of Adrenaline (Epinephrine) Administration in Anaphylaxis in Adults Considerably Improved with Training in an UK Hospital from 2010 to 2017

Authors: Jan C. Droste, Justine Burns, Nithin Narayan

Abstract:

Introduction: Life-threatening detrimental effects of inappropriate adrenaline (epinephrine) administration, e.g., by giving the wrong dose, in the context of anaphylaxis management is well documented in the medical literature. Half of the fatal anaphylactic reactions in the UK are iatrogenic, and the median time to a cardio-respiratory arrest can be as short as 5 minutes. It is therefore imperative that hospital doctors of all grades have active and accurate knowledge of the correct route, site, and dosage of administration of adrenaline. Given this time constraint and the potential fatal outcome with inappropriate management of anaphylaxis, it is alarming that surveys over the last 15 years have repeatedly shown only a minority of doctors to have accurate knowledge of adrenaline administration as recommended by the UK Resuscitation Council guidelines (2008 updated 2012). This comparison of survey results of the medical workforce over several years in a small NHS District General Hospital was conducted in order to establish the effect of the employment of multiple educational methods regarding adrenaline administration in anaphylaxis in adults. Methods: Between 2010 and 2017, several education methods and tools were used to repeatedly inform the medical workforce (doctors and advanced clinical practitioners) in a single district general hospital regarding the treatment of anaphylaxis in adults. Whilst the senior staff remained largely the same cohort, junior staff had changed fully in every survey. Examples included: (i) Formal teaching -in Grand Rounds; during the junior doctors’ induction process; advanced life support courses (ii) In-situ simulation training performed by the clinical skills simulation team –several ad hoc sessions and one 3-day event in 2017 visiting 16 separate clinical areas performing an acute anaphylaxis scenario using actors- around 100 individuals from multi-disciplinary teams were involved (iii) Hospital-wide distribution of the simulation event via the Trust’s Simulation Newsletter (iv) Laminated algorithms were attached to the 'crash trolleys' (v) A short email 'alert' was sent to all medical staff 3 weeks prior to the survey detailing the emergency treatment of anaphylaxis (vi) In addition, the performance of the surveys themselves represented a teaching opportunity when gaps in knowledge could be addressed. Face to face surveys were carried out in 2010 ('pre-intervention), 2015, and 2017, in the latter two occasions including advanced clinical practitioners (ACP). All surveys consisted of convenience samples. If verbal consent to conduct the survey was obtained, the medical practitioners' answers were recorded immediately on a data collection sheet. Results: There was a sustained improvement in the knowledge of the medical workforce from 2010 to 2017: Answers improved regarding correct drug by 11% (84%, 95%, and 95%); the correct route by 20% (76%, 90%, and 96%); correct site by 40% (43%, 83%, and 83%) and the correct dose by 45% (27%, 54%, and 72%). Overall, knowledge of all components -correct drug, route, site, and dose-improved from 13% in 2010 to 62% in 2017. Conclusion: This survey comparison shows knowledge of the medical workforce regarding adrenaline administration for treatment of anaphylaxis in adults can be considerably improved by employing a variety of educational methods.

Keywords: adrenaline, anaphylaxis, epinephrine, medical education, patient safety

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3318 Field-observed Thermal Fractures during Reinjection and Its Numerical Simulation

Authors: Wen Luo, Phil J. Vardon, Anne-Catherine Dieudonne

Abstract:

One key process that partly controls the success of geothermal projects is fluid reinjection, which benefits in dealing with waste water, maintaining reservoir pressure, and supplying heat-exchange media, etc. Thus, sustaining the injectivity is of great importance for the efficiency and sustainability of geothermal production. However, the injectivity is sensitive to the reinjection process. Field experiences have illustrated that the injectivity can be damaged or improved. In this paper, the focus is on how the injectivity is improved. Since the injection pressure is far below the formation fracture pressure, hydraulic fracturing cannot be the mechanism contributing to the increase in injectivity. Instead, thermal stimulation has been identified as the main contributor to improving the injectivity. For low-enthalpy geothermal reservoirs, which are not fracture-controlled, thermal fracturing, instead of thermal shearing, is expected to be the mechanism for increasing injectivity. In this paper, field data from the sedimentary low-enthalpy geothermal reservoirs in the Netherlands were analysed to show the occurrence of thermal fracturing due to the cooling shock during reinjection. Injection data were collected and compared to show the effects of the thermal fractures on injectivity. Then, a thermo-hydro-mechanical (THM) model for the near field formation was developed and solved by finite element method to simulate the observed thermal fractures. It was then compared with the HM model, decomposed from the THM model, to illustrate the thermal effects on thermal fracturing. Finally, the effects of operational parameters, i.e. injection temperature and pressure, on the changes in injectivity were studied on the basis of the THM model. The field data analysis and simulation results illustrate that the thermal fracturing occurred during reinjection and contributed to the increase in injectivity. The injection temperature was identified as a key parameter that contributes to thermal fracturing.

Keywords: injectivity, reinjection, thermal fracturing, thermo-hydro-mechanical model

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3317 Ethanol Chlorobenzene Dosimetr Usage for Measuring Dose of the Intraoperative Linear Electron Accelerator System

Authors: Mojtaba Barzegar, Alireza Shirazi, Saied Rabi Mahdavi

Abstract:

Intraoperative radiation therapy (IORT) is an innovative treatment modality that the delivery of a large single dose of radiation to the tumor bed during the surgery. The radiotherapy success depends on the absorbed dose delivered to the tumor. The achievement better accuracy in patient treatment depends upon the measured dose by standard dosimeter such as ionization chamber, but because of the high density of electric charge/pulse produced by the accelerator in the ionization chamber volume, the standard correction factor for ion recombination Ksat calculated with the classic two-voltage method is overestimated so the use of dose/pulse independent dosimeters such as chemical Fricke and ethanol chlorobenzene (ECB) dosimeters have been suggested. Dose measurement is usually calculated and calibrated in the Zmax. Ksat calculated by comparison of ion chamber response and ECB dosimeter at each applicator degree, size, and dose. The relative output factors for IORT applicators have been calculated and compared with experimentally determined values and the results simulated by Monte Carlo software. The absorbed doses have been calculated and measured with statistical uncertainties less than 0.7% and 2.5% consecutively. The relative differences between calculated and measured OF’s were up to 2.5%, for major OF’s the agreement was better. In these conditions, together with the relative absorbed dose calculations, the OF’s could be considered as an indication that the IORT electron beams have been well simulated. These investigations demonstrate the utility of the full Monte Carlo simulation of accelerator head with ECB dosimeter allow us to obtain detailed information of clinical IORT beams.

Keywords: intra operative radiotherapy, ethanol chlorobenzene, ksat, output factor, monte carlo simulation

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3316 Detection of Clipped Fragments in Speech Signals

Authors: Sergei Aleinik, Yuri Matveev

Abstract:

In this paper a novel method for the detection of clipping in speech signals is described. It is shown that the new method has better performance than known clipping detection methods, is easy to implement, and is robust to changes in signal amplitude, size of data, etc. Statistical simulation results are presented.

Keywords: clipping, clipped signal, speech signal processing, digital signal processing

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3315 Simulation Of A Renal Phantom Using the MAG 3

Authors: Ati Moncef

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We describe in this paper the results of a phantom of dynamics renal with MAG3. Our phantom consisted of (tow shaped of kidneys, 1 liver). These phantoms were scanned with static and dynamic protocols and compared with clinical data. in a normal conditions we use our phantoms it's possible to acquire a renal images when we can be compared with clinical scintigraphy. In conclusion, Renal phantom also can use in the quality control of a renal scintigraphy.

Keywords: Renal scintigraphy, MAG3, Nuclear medicine, Gamma Camera.

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3314 The Impact Of Sedimentary Heterogeneity On Oil Recovery In Basin-plain Turbidite: An Outcrop Analogue Simulation Case Study

Authors: Bayonle Abiola Omoniyi

Abstract:

In turbidite reservoirs with volumetrically significant thin-bedded turbidites (TBTs), thin-pay intervals may be underestimated during calculation of reserve volume due to poor vertical resolution of conventional well logs. This paper demonstrates the strong control of bed-scale sedimentary heterogeneity on oil recovery using six facies distribution scenarios that were generated from outcrop data from the Eocene Itzurun Formation, Basque Basin (northern Spain). The variable net sand volume in these scenarios serves as a primary source of sedimentary heterogeneity impacting sandstone-mudstone ratio, sand and shale geometry and dimensions, lateral and vertical variations in bed thickness, and attribute indices. The attributes provided input parameters for modeling the scenarios. The models are 20-m (65.6 ft) thick. Simulation of the scenarios reveals that oil production is markedly enhanced where degree of sedimentary heterogeneity and resultant permeability contrast are low, as exemplified by Scenarios 1, 2, and 3. In these scenarios, bed architecture encourages better apparent vertical connectivity across intervals of laterally continuous beds. By contrast, low net-to-gross Scenarios 4, 5, and 6, have rapidly declining oil production rates and higher water cut with more oil effectively trapped in low-permeability layers. These scenarios may possess enough lateral connectivity to enable injected water to sweep oil to production well; such sweep is achieved at a cost of high-water production. It is therefore imperative to consider not only net-to-gross threshold but also facies stack pattern and related attribute indices to better understand how to effectively manage water production for optimum oil recovery from basin-plain reservoirs.

Keywords: architecture, connectivity, modeling, turbidites

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3313 Experimental Study and Numerical Simulation of the Reaction and Flow on the Membrane Wall of Entrained Flow Gasifier

Authors: Jianliang Xu, Zhenghua Dai, Zhongjie Shen, Haifeng Liu, Fuchen Wang

Abstract:

In an entrained flow gasifier, the combustible components are converted into the gas phase, and the mineral content is converted into ash. Most of the ash particles or droplets are deposited on the refractory or membrane wall and form a slag layer that flows down to the quenching system. The captured particle reaction process and slag flow and phase transformation play an important role in gasifier performance and safe and stable operation. The reaction characteristic of captured char particles on the molten slag had been studied by applied a high-temperature stage microscope. The gasification process of captured chars with CO2 on the slag surface was observed and recorded, compared to the original char gasification. The particle size evolution, heat transfer process are discussed, and the gasification reaction index of the capture char particle are modeled. Molten slag layer promoted the char reactivity from the analysis of reaction index, Coupled with heat transfer analysis, shrinking particle model (SPM) was applied and modified to predict the gasification time at carbon conversion of 0.9, and results showed an agreement with the experimental data. A comprehensive model with gas-particle-slag flow and reaction models was used to model the different industry gasifier. The carbon conversion information in the spatial space and slag layer surface are investigated. The slag flow characteristic, such as slag velocity, molten slag thickness, slag temperature distribution on the membrane wall and refractory brick are discussed.

Keywords: char, slag, numerical simulation, gasification, wall reaction, membrane wall

Procedia PDF Downloads 306
3312 Fluid Structure Interaction Study between Ahead and Angled Impact of AGM 88 Missile Entering Relatively High Viscous Fluid for K-Omega Turbulence Model

Authors: Abu Afree Andalib, Rafiur Rahman, Md Mezbah Uddin

Abstract:

The main objective of this work is to anatomize on the various parameters of AGM 88 missile anatomized using FSI module in Ansys. Computational fluid dynamics is used for the study of fluid flow pattern and fluidic phenomenon such as drag, pressure force, energy dissipation and shockwave distribution in water. Using finite element analysis module of Ansys, structural parameters such as stress and stress density, localization point, deflection, force propagation is determined. Separate analysis on structural parameters is done on Abacus. State of the art coupling module is used for FSI analysis. Fine mesh is considered in every case for better result during simulation according to computational machine power. The result of the above-mentioned parameters is analyzed and compared for two phases using graphical representation. The result of Ansys and Abaqus are also showed. Computational Fluid Dynamics and Finite Element analyses and subsequently the Fluid-Structure Interaction (FSI) technique is being considered. Finite volume method and finite element method are being considered for modelling fluid flow and structural parameters analysis. Feasible boundary conditions are also utilized in the research. Significant change in the interaction and interference pattern while the impact was found. Theoretically as well as according to simulation angled condition was found with higher impact.

Keywords: FSI (Fluid Surface Interaction), impact, missile, high viscous fluid, CFD (Computational Fluid Dynamics), FEM (Finite Element Analysis), FVM (Finite Volume Method), fluid flow, fluid pattern, structural analysis, AGM-88, Ansys, Abaqus, meshing, k-omega, turbulence model

Procedia PDF Downloads 465
3311 Applying Wavelet Transform to Ferroresonance Detection and Protection

Authors: Chun-Wei Huang, Jyh-Cherng Gu, Ming-Ta Yang

Abstract:

Non-synchronous breakage or line failure in power systems with light or no loads can lead to core saturation in transformers or potential transformers. This can cause component and capacitance matching resulting in the formation of resonant circuits, which trigger ferroresonance. This study employed a wavelet transform for the detection of ferroresonance. Simulation results demonstrate the efficacy of the proposed method.

Keywords: ferroresonance, wavelet transform, intelligent electronic device, transformer

Procedia PDF Downloads 494
3310 Design and Fabrication of Pulse Detonation Engine Based on Numerical Simulation

Authors: Vishal Shetty, Pranjal Khasnis, Saptarshi Mandal

Abstract:

This work explores the design and fabrication of a fundamental pulse detonation engine (PDE) prototype on the basis of pressure and temperature pulse obtained from numerical simulation of the same. PDE is an advanced propulsion system that utilizes detonation waves for thrust generation. PDEs use a fuel-air mixture ignited to create a supersonic detonation wave, resulting in rapid energy release, high pressures, and high temperatures. The operational cycle includes fuel injection, ignition, detonation, exhaust of combustion products, and purging of the chamber for the next cycle. This work presents details of the core operating principles of a PDE, highlighting its potential advantages over traditional jet engines that rely on continuous combustion. The design focuses on a straightforward, valve-controlled system for fuel and oxidizer injection into a detonation tube. The detonation was initiated using an electronically controlled spark plug or similar high-energy ignition source. Following the detonation, a purge valve was employed to expel the combusted gases and prepare the tube for the next cycle. Key considerations for the design include material selection for the detonation tube to withstand the high temperatures and pressures generated during detonation. Fabrication techniques prioritized readily available machining methods to create a functional prototype. This work detailed the testing procedures for verifying the functionality of the PDE prototype. Emphasis was given to the measurement of thrust generation and capturing of pressure data within the detonation tube. The numerical analysis presents performance evaluation and potential areas for future design optimization.

Keywords: pulse detonation engine, ignition, detonation, combustion

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3309 Architectural Wind Data Maps Using an Array of Wireless Connected Anemometers

Authors: D. Serero, L. Couton, J. D. Parisse, R. Leroy

Abstract:

In urban planning, an increasing number of cities require wind analysis to verify comfort of public spaces and around buildings. These studies are made using computer fluid dynamic simulation (CFD). However, this technique is often based on wind information taken from meteorological stations located at several kilometers of the spot of analysis. The approximated input data on project surroundings produces unprecise results for this type of analysis. They can only be used to get general behavior of wind in a zone but not to evaluate precise wind speed. This paper presents another approach to this problem, based on collecting wind data and generating an urban wind cartography using connected ultrasound anemometers. They are wireless devices that send immediate data on wind to a remote server. Assembled in array, these devices generate geo-localized data on wind such as speed, temperature, pressure and allow us to compare wind behavior on a specific site or building. These Netatmo-type anemometers communicate by wifi with central equipment, which shares data acquired by a wide variety of devices such as wind speed, indoor and outdoor temperature, rainfall, and sunshine. Beside its precision, this method extracts geo-localized data on any type of site that can be feedback looped in the architectural design of a building or a public place. Furthermore, this method allows a precise calibration of a virtual wind tunnel using numerical aeraulic simulations (like STAR CCM + software) and then to develop the complete volumetric model of wind behavior over a roof area or an entire city block. The paper showcases connected ultrasonic anemometers, which were implanted for an 18 months survey on four study sites in the Grand Paris region. This case study focuses on Paris as an urban environment with multiple historical layers whose diversity of typology and buildings allows considering different ways of capturing wind energy. The objective of this approach is to categorize the different types of wind in urban areas. This, particularly the identification of the minimum and maximum wind spectrum, helps define the choice and performance of wind energy capturing devices that could be implanted there. The localization on the roof of a building, the type of wind, the altimetry of the device in relation to the levels of the roofs, the potential nuisances generated. The method allows identifying the characteristics of wind turbines in order to maximize their performance in an urban site with turbulent wind.

Keywords: computer fluid dynamic simulation in urban environment, wind energy harvesting devices, net-zero energy building, urban wind behavior simulation, advanced building skin design methodology

Procedia PDF Downloads 100
3308 The Analysis of Gizmos Online Program as Mathematics Diagnostic Program: A Story from an Indonesian Private School

Authors: Shofiayuningtyas Luftiani

Abstract:

Some private schools in Indonesia started integrating the online program Gizmos in the teaching-learning process. Gizmos was developed to supplement the existing curriculum by integrating it into the instructional programs. The program has some features using an inquiry-based simulation, in which students conduct exploration by using a worksheet while teachers use the teacher guidelines to direct and assess students’ performance In this study, the discussion about Gizmos highlights its features as the assessment media of mathematics learning for secondary school students. The discussion is based on the case study and literature review from the Indonesian context. The purpose of applying Gizmos as an assessment media refers to the diagnostic assessment. As a part of the diagnostic assessment, the teachers review the student exploration sheet, analyze particularly in the students’ difficulties and consider findings in planning future learning process. This assessment becomes important since the teacher needs the data about students’ persistent weaknesses. Additionally, this program also helps to build student’ understanding by its interactive simulation. Currently, the assessment over-emphasizes the students’ answers in the worksheet based on the provided answer keys while students perform their skill in translating the question, doing the simulation and answering the question. Whereas, the assessment should involve the multiple perspectives and sources of students’ performance since teacher should adjust the instructional programs with the complexity of students’ learning needs and styles. Consequently, the approach to improving the assessment components is selected to challenge the current assessment. The purpose of this challenge is to involve not only the cognitive diagnosis but also the analysis of skills and error. Concerning the selected setting for this diagnostic assessment that develops the combination of cognitive diagnosis, skills analysis and error analysis, the teachers should create an assessment rubric. The rubric plays the important role as the guide to provide a set of criteria for the assessment. Without the precise rubric, the teacher potentially ineffectively documents and follows up the data about students at risk of failure. Furthermore, the teachers who employ the program of Gizmos as the diagnostic assessment might encounter some obstacles. Based on the condition of assessment in the selected setting, the obstacles involve the time constrain, the reluctance of higher teaching burden and the students’ behavior. Consequently, the teacher who chooses the Gizmos with those approaches has to plan, implement and evaluate the assessment. The main point of this assessment is not in the result of students’ worksheet. However, the diagnostic assessment has the two-stage process; the process to prompt and effectively follow-up both individual weaknesses and those of the learning process. Ultimately, the discussion of Gizmos as the media of the diagnostic assessment refers to the effort to improve the mathematical learning process.

Keywords: diagnostic assessment, error analysis, Gizmos online program, skills analysis

Procedia PDF Downloads 180
3307 A Combined CFD Simulation of Plateau Borders including Films and Transitional Areas of Liquid Foams

Authors: Abdolhamid Anazadehsayed, Jamal Naser

Abstract:

An integrated computational fluid dynamics model is developed for a combined simulation of Plateau borders, films, and transitional areas between the film and the Plateau borders to reduce the simplifications and shortcomings of available models for foam drainage in micro-scale. Additionally, the counter-flow related to the Marangoni effect in the transitional area is investigated. The results of this combined model show the contribution of the films, the exterior Plateau borders, and Marangoni flow in the drainage process more accurately since the inter-influence of foam's elements is included in this study. The exterior Plateau borders flow rate can be four times larger than the interior ones. The exterior bubbles can be more prominent in the drainage process in cases where the number of the exterior Plateau borders increases due to the geometry of container. The ratio of the Marangoni counter-flow to the Plateau border flow increases drastically with an increase in the mobility of air-liquid interface. However, the exterior bubbles follow the same trend with much less intensity since typically, the flow is less dependent on the interface of air-liquid in the exterior bubbles. Moreover, the Marangoni counter-flow in a near-wall transition area is less important than an internal one. The influence of air-liquid interface mobility on the average velocity of interior foams is attained with more accuracy with more realistic boundary condition. Then it has been compared with other numerical and analytical results. The contribution of films in the drainage is significant for the mobile foams as the velocity of flow in the film has the same order of magnitude as the velocity in the Plateau border. Nevertheless, for foams with rigid interfaces, film's contribution in foam drainage is insignificant, particularly for the films near the wall of the container.

Keywords: foam, plateau border, film, Marangoni, CFD, bubble

Procedia PDF Downloads 344
3306 Simulation and Analysis of Mems-Based Flexible Capacitive Pressure Sensors with COMSOL

Authors: Ding Liangxiao

Abstract:

The technological advancements in Micro-Electro-Mechanical Systems (MEMS) have significantly contributed to the development of new, flexible capacitive pressure sensors,which are pivotal in transforming wearable and medical device technologies. This study employs the sophisticated simulation tools available in COMSOL Multiphysics® to develop and analyze a MEMS-based sensor with a tri-layered design. This sensor comprises top and bottom electrodes made from gold (Au), noted for their excellent conductivity, a middle dielectric layer made from a composite of Silver Nanowires (AgNWs) embedded in Thermoplastic Polyurethane (TPU), and a flexible, durable substrate of Polydimethylsiloxane (PDMS). This research was directed towards understanding how changes in the physical characteristics of the AgNWs/TPU dielectric layer—specifically, its thickness and surface area—impact the sensor's operational efficacy. We assessed several key electrical properties: capacitance, electric potential, and membrane displacement under varied pressure conditions. These investigations are crucial for enhancing the sensor's sensitivity and ensuring its adaptability across diverse applications, including health monitoring systems and dynamic user interface technologies. To ensure the reliability of our simulations, we applied the Effective Medium Theory to calculate the dielectric constant of the AgNWs/TPU composite accurately. This approach is essential for predicting how the composite material will perform under different environmental and operational stresses, thus facilitating the optimization of the sensor design for enhanced performance and longevity. Moreover, we explored the potential benefits of innovative three-dimensional structures for the dielectric layer compared to traditional flat designs. Our hypothesis was that 3D configurations might improve the stress distribution and optimize the electrical field interactions within the sensor, thereby boosting its sensitivity and accuracy. Our simulation protocol includes comprehensive performance testing under simulated environmental conditions, such as temperature fluctuations and mechanical pressures, which mirror the actual operational conditions. These tests are crucial for assessing the sensor's robustness and its ability to function reliably over extended periods, ensuring high reliability and accuracy in complex real-world environments. In our current research, although a full dynamic simulation analysis of the three-dimensional structures has not yet been conducted, preliminary explorations through three-dimensional modeling have indicated the potential for mechanical and electrical performance improvements over traditional planar designs. These initial observations emphasize the potential advantages and importance of incorporating advanced three-dimensional modeling techniques in the development of Micro-Electro-Mechanical Systems (MEMS)sensors, offering new directions for the design and functional optimization of future sensors. Overall, this study not only highlights the powerful capabilities of COMSOL Multiphysics® for modeling sophisticated electronic devices but also underscores the potential of innovative MEMS technology in advancing the development of more effective, reliable, and adaptable sensor solutions for a broad spectrum of technological applications.

Keywords: MEMS, flexible sensors, COMSOL Multiphysics, AgNWs/TPU, PDMS, 3D modeling, sensor durability

Procedia PDF Downloads 39
3305 The Impact of Dispatching with Rolling Horizon Control in Sizing Thermal Storage for Solar Tower Plant Participating in Wholesale Spot Electricity Market

Authors: Navid Mohammadzadeh, Huy Truong-Ba, Michael Cholette

Abstract:

The solar tower (ST) plant is a promising technology to exploit large-scale solar irradiation. With thermal energy storage, ST plant has the potential to shift generation to high electricity price periods. However, the size of storage limits the dispatchability of the plant, particularly when it should compete with uncertainty in forecasts of solar irradiation and electricity prices. The purpose of this study is to explore the size of storage when Rolling Horizon Control (RHC) is employed for dispatch scheduling. To this end, RHC is benchmarked against perfect knowledge (PK) forecast and two day-ahead dispatching policies. With optimisation of dispatch planning using PK policy, the optimal achievable profit for a specific size of the storage is determined. A sensitivity analysis using Monte-Carlo simulation is conducted, and the size of storage for RHC and day-ahead policies is determined with the objective of reaching the profit obtained from the PK policy. A case study is conducted for a hypothetical ST plant with thermal storage located in South Australia and intends to dispatch under two market scenarios: 1) fixed price and 2) wholesale spot price. The impact of each individual source of uncertainty on storage size is examined for January and August. The exploration of results shows that dispatching with RH controller reaches optimal achievable profit with ~15% smaller storage compared to that in day-ahead policies. The results of this study may be applied to the CSP plant design procedure.

Keywords: solar tower plant, spot market, thermal storage system, optimized dispatch planning, sensitivity analysis, Monte Carlo simulation

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3304 Understanding Inhibitory Mechanism of the Selective Inhibitors of Cdk5/p25 Complex by Molecular Modeling Studies

Authors: Amir Zeb, Shailima Rampogu, Minky Son, Ayoung Baek, Sang H. Yoon, Keun W. Lee

Abstract:

Neurotoxic insults activate calpain, which in turn produces truncated p25 from p35. p25 forms hyperactivated Cdk5/p25 complex, and thereby induces severe neuropathological aberrations including hyperphosphorylated tau, neuroinflammation, apoptosis, and neuronal death. Inhibition of Cdk5/p25 complex alleviates aberrant phosphorylation of tau to mitigate AD pathology. PHA-793887 and Roscovitine have been investigated as selective inhibitors of Cdk5/p25 with IC50 values 5nM and 160nM, respectively, but their mechanistic studies remain unknown. Herein, computational simulations have explored the binding mode and interaction mechanism of PHA-793887 and Roscovitine with Cdk5/p25. Docking results suggested that PHA-793887 and Rsocovitine have occupied the ATP-binding site of Cdk5 and obtained highest docking (GOLD) score of 66.54 and 84.03, respectively. Furthermore, molecular dynamics (MD) simulation demonstrated that PHA-793887 and Roscovitine established stable RMSD of 1.09 Å and 1.48 Å with Cdk5/p25, respectively. Profiling of polar interactions suggested that each inhibitor formed hydrogen bonds (H-bond) with catalytic residues of Cdk5 and could remain stable throughout the molecular dynamics simulation. Additionally, binding free energy calculation by molecular mechanics/Poisson–Boltzmann surface area (MM/PBSA) suggested that PHA-793887 and Roscovitine had lowest binding free energies of -150.05 kJ/mol and -113.14 kJ/mol, respectively with Cdk5/p25. Free energy decomposition demonstrated that polar energy by H-bond between the Glu81 of Cdk5 and PHA-793887 is the essential factor to make PHA-793887 highly selective towards Cdk5/p25. Overall, this study provided substantial evidences to explore mechanistic interactions of the selective inhibitors of Cdk5/p25 and could be used as fundamental considerations in the development of structure-based selective inhibitors of Cdk5/p25.

Keywords: Cdk5/p25 inhibition, molecular modeling of Cdk5/p25, PHA-793887 and roscovitine, selective inhibition of Cdk5/p25

Procedia PDF Downloads 138