Search results for: molecular simulation

Authors: Oliver Ohneiser, Francesca De Crescenzio, Gianluca Di Flumeri, Jan Kraemer, Bruno Berberian, Sara Bagassi, Nicolina Sciaraffa, Pietro Aricò, Gianluca Borghini, Fabio Babiloni

Abstract:

An increasing degree of automation in air traffic will also change the role of the air traffic controller (ATCO). ATCOs will fulfill significantly more monitoring tasks compared to today. However, this rather passive role may lead to Out-Of-The-Loop (OOTL) effects comprising vigilance decrement and less situation awareness. The project MINIMA (Mitigating Negative Impacts of Monitoring high levels of Automation) has conceived a system to control and mitigate such OOTL phenomena. In order to demonstrate the MINIMA concept, an experimental simulation set-up has been designed. This set-up consists of two parts: 1) a Task Environment (TE) comprising a Terminal Maneuvering Area (TMA) simulator as well as 2) a Vigilance and Attention Controller (VAC) based on neurophysiological data recording such as electroencephalography (EEG) and eye-tracking devices. The current vigilance level and the attention focus of the controller are measured during the ATCO’s active work in front of the human machine interface (HMI). The derived vigilance level and attention trigger adaptive automation functionalities in the TE to avoid OOTL effects. This paper describes the full-scale experimental set-up and the component development work towards it. Hence, it encompasses a pre-test whose results influenced the development of the VAC as well as the functionalities of the final TE and the two VAC’s sub-components.

Keywords: Automation, human factors, air traffic controller, MINIMA, OOTL, Out-Of-The-Loop, EEG, electroencephalography, HMI, human machine interface.

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Authors: Midiya Khademi, Ali Nikoo, Shabnam Rahimnezhad Baghche Jooghi

Abstract:

Cardiovascular diseases (CVDs) are the main cause of death globally. Most CVDs can be prevented by avoiding habitual risk factors. Separate from the habitual risk factors, there are some inherent factors in each individual that can increase the risk potential of CVDs. Vessel shapes and geometry are influential factors, having great impact on the blood flow and the hemodynamic behavior of the vessels. In the present study, the influence of bifurcation angle on blood flow characteristics is studied. In order to approach this topic, by simplifying the details of the bifurcation, three models with angles 30°, 45°, and 60° were created, then by using CFD analysis, the response of these models for stable flow and pulsatile flow was studied. In the conducted simulation in order to eliminate the influence of other geometrical factors, only the angle of the bifurcation was changed and other parameters remained constant during the research. Simulations are conducted under dynamic and stable condition. In the stable flow simulation, a steady velocity of 0.17 m/s at the inlet plug was maintained and in dynamic simulations, a typical LAD flow waveform is implemented. The results show that the bifurcation angle has an influence on the maximum speed of the flow. In the stable flow condition, increasing the angle lead to decrease the maximum flow velocity. In the dynamic flow simulations, increasing the bifurcation angle lead to an increase in the maximum velocity. Since blood flow has pulsatile characteristics, using a uniform velocity during the simulations can lead to a discrepancy between the actual results and the calculated results.

Keywords: Coronary artery, cardiovascular disease, bifurcation, atherosclerosis, CFD, artery wall shear stress.

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Authors: Raman Paranjape

Abstract:

We present a new approach to evaluation of Cyber Security in Power Systems using the method of modeling the power systems Infrastructure using software agents. Interfaces between module and the home smart meter are recognized as the primary points of intrusion.

Keywords: Power Systems, Modeling and Simulation, Agent systems.

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Authors: Rabeb Triki, Hassene Djemel, Mounir Baccar

Abstract:

Surface scraping is a passive heat transfer enhancement technique that is directly used in scraped surface heat exchanger (SSHE). The scraping action prevents the accumulation of the product on the inner wall, which intensifies the heat transfer and avoids the formation of dead zones. SSHEs are widely used in industry for several applications such as crystallization, sterilization, freezing, gelatinization, and many other continuous processes. They are designed to deal with products that are viscous, sticky or that contain particulate matter. This research work presents a three-dimensional numerical simulation of the coupled thermal and hydrodynamic behavior within a SSHE which includes Archimedes’ screw instead of scraper blades. The finite volume Fluent 15.0 was used to solve continuity, momentum and energy equations using multiple reference frame formulation. The process fluid investigated under this study is the pure glycerin. Different geometrical parameters were studied in the case of steady, non-isothermal, laminar flow. In particular, attention is focused on the effect of the conicity of the rotor and the pitch of Archimedes’ screw on temperature and velocity distribution and heat transfer rate. Numerical investigations show that the increase of the number of turns in the screw from five to seven turns leads to amelioration of heat transfer coefficient, and the increase of the conicity of the rotor from 0.1 to 0.15 leads to an increase in the rate of heat transfer. Further studies should investigate the effect of different operating parameters (axial and rotational Reynolds number) on the hydrodynamic and thermal behavior of the SSHE.

Keywords: ANSYS-Fluent, hydrodynamic behavior, SSHE, thermal behavior.

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Authors: K. Ratanapongleka, J. Phetsom

Abstract:

Extraction of laccase produced by L. polychrous in an aqueous two-phase system, composed of polyethylene glycol and phosphate salt at pH 7.0 and 250C was investigated. The effect of PEG molecular weight, PEG concentration and phosphate concentration was determined. Laccase preferentially partitioned to the top phase. Good extraction of laccase to the top phase was observed with PEG 4000. The optimum system was found in the system containing 12% w/w PEG 4000 and 16% w/w phosphate salt with KE of 88.3, purification factor of 3.0-fold and 99.1% yield. Some properties of the enzyme such as thermal stability, effect of heavy metal ions and kinetic constants were also presented in this work. The thermal stability decreased sharply with high temperature above 60 0C. The enzyme was inhibited by Cd2+, Pb2+, Zn2+ and Cu2+. The Vmax and Km values of the enzyme were 74.70 μmol/min/ml and 9.066 mM respectively.

Keywords: Aqueous Two Phase System, Laccase, Lentinuspolychrous,

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Authors: D. Tedesco, G. Feletti, P. Trucco

Abstract:

The present study aims to develop a Decision Support System (DSS) to support operational decisions in Emergency Medical Service (EMS) systems regarding the assignment of medical emergency requests to Emergency Departments (ED). This problem is called “hospital selection” and concerns the definition of policies for the selection of the ED to which patients who require further treatment are transported by ambulance. The employed research methodology consists of a first phase of review of the technical-scientific literature concerning DSSs to support the EMS management and, in particular, the hospital selection decision. From the literature analysis, it emerged that current studies mainly focused on the EMS phases related to the ambulance service and consider a process that ends when the ambulance is available after completing a mission. Therefore, all the ED-related issues are excluded and considered as part of a separate process. Indeed, the most studied hospital selection policy turned out to be proximity, thus allowing to minimize the travelling time and to free-up the ambulance in the shortest possible time. The purpose of the present study consists in developing an optimization model for assigning medical emergency requests to the EDs also considering the expected time performance in the subsequent phases of the process, such as the case mix, the expected service throughput times, and the operational capacity of different EDs in hospitals. To this end, a Discrete Event Simulation (DES) model was created to compare different hospital selection policies. The model was implemented with the AnyLogic software and finally validated on a realistic case. The hospital selection policy that returned the best results was the minimization of the Time To Provider (TTP), considered as the time from the beginning of the ambulance journey to the ED at the beginning of the clinical evaluation by the doctor. Finally, two approaches were further compared: a static approach, based on a retrospective estimation of the TTP, and a dynamic approach, focused on a predictive estimation of the TTP which is determined with a constantly updated Winters forecasting model. Findings reveal that considering the minimization of TTP is the best hospital selection policy. It allows to significantly reducing service throughput times in the ED with a negligible increase in travel time. Furthermore, an immediate view of the saturation state of the ED is produced and the case mix present in the ED structures (i.e., the different triage codes) is considered, as different severity codes correspond to different service throughput times. Besides, the use of a predictive approach is certainly more reliable in terms on TTP estimation, than a retrospective approach. These considerations can support decision-makers in introducing different hospital selection policies to enhance EMSs performance.

Keywords: Emergency medical services, hospital selection, discrete event simulation, forecast model.

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Authors: M. Ashaque Meah, Md. Fazlul Karim, M. Shah Noor, Nazmun Nahar Papri, M. Khalid Hossen, M. Ismoen

Abstract:

Tsunami and inundation modelling due to far field tsunami propagation in a limited area is a very challenging numerical task because it involves many aspects such as the formation of various types of waves and the irregularities of coastal boundaries. To compute the effect of far field tsunami and extent of inland inundation due to far field tsunami along the coastal belts of west coast of Malaysia and Southern Thailand, a formulated boundary condition and a moving boundary condition are simultaneously used. In this study, a boundary fitted curvilinear grid system is used in order to incorporate the coastal and island boundaries accurately as the boundaries of the model domain are curvilinear in nature and the bending is high. The tsunami response of the event 26 December 2004 along the west open boundary of the model domain is computed to simulate the effect of far field tsunami. Based on the data of the tsunami source at the west open boundary of the model domain, a boundary condition is formulated and applied to simulate the tsunami response along the coastal and island boundaries. During the simulation process, a moving boundary condition is initiated instead of fixed vertical seaside wall. The extent of inland inundation and tsunami propagation pattern are computed. Some comparisons are carried out to test the validation of the simultaneous use of the two boundary conditions. All simulations show excellent agreement with the data of observation.

Keywords: Open boundary condition, moving boundary condition, boundary-fitted curvilinear grids, far field tsunami, Shallow Water Equations, tsunami source, Indonesian tsunami of 2004.

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Authors: Ali Hamadi Dicko, Nicolas Tong-Yette, Benjamin Gilles, François Faure, Olivier Palombi

Abstract:

A novel hybrid model of the lumbar spine, allowing fast static and dynamic simulations of the disc pressure and the spine mobility, is introduced in this work. Our contribution is to combine rigid bodies, deformable finite elements, articular constraints, and springs into a unique model of the spine. Each vertebra is represented by a rigid body controlling a surface mesh to model contacts on the facet joints and the spinous process. The discs are modeled using a heterogeneous tetrahedral finite element model. The facet joints are represented as elastic joints with six degrees of freedom, while the ligaments are modeled using non-linear one-dimensional elastic elements. The challenge we tackle is to make these different models efficiently interact while respecting the principles of Anatomy and Mechanics. The mobility, the intradiscal pressure, the facet joint force and the instantaneous center of rotation of the lumbar spine are validated against the experimental and theoretical results of the literature on flexion, extension, lateral bending as well as axial rotation. Our hybrid model greatly simplifies the modeling task and dramatically accelerates the simulation of pressure within the discs, as well as the evaluation of the range of motion and the instantaneous centers of rotation, without penalizing precision. These results suggest that for some types of biomechanical simulations, simplified models allow far easier modeling and faster simulations compared to usual full-FEM approaches without any loss of accuracy.

Keywords: Hybrid, modeling, fast simulation, lumbar spine.

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Authors: Sayed M. Soleimani, Nader H. Ghareeb, Nourhan H. Shaker, Muhammad B. Siddiqui

Abstract:

Honeycomb sandwich panels have been widely used as protective structural elements against blast loading. The main advantages of these panels include their light weight due to the presence of voids, as well as their energy absorption capability. Terrorist activities have imposed new challenges to structural engineers to design protective measures for vital structures. Since blast loading is not usually considered in the load combinations during the design process of a structure, researchers around the world have been motivated to study the behavior of potential elements capable of resisting sudden loads imposed by the detonation of explosive materials. One of the best candidates for this objective is the honeycomb sandwich panel. Studying the effects of explosive materials on the panels requires costly and time-consuming experiments. Moreover, these type of experiments need permission from defense organizations which can become a hurdle. As a result, modeling and simulation using an appropriate tool can be considered as a good alternative. In this research work, the finite element package ABAQUS® is used to study the behavior of hexagonal and squared honeycomb steel sandwich panels under the explosive effects of different amounts of trinitrotoluene (TNT). The results of finite element modeling of a specific honeycomb configuration are initially validated by comparing them with the experimental results from literature. Afterwards, several configurations including different geometrical properties of the honeycomb wall are investigated and the results are compared with the original model. Finally, the effectiveness of the core shape and wall thickness are discussed, and conclusions are made.

Keywords: Blast loading, finite element modeling, steel honeycomb sandwich panel.

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Authors: Chee Teck Phua, Gaëlle Lissorgues

Abstract:

Blood pulse is an important human physiological signal commonly used for the understanding of the individual physical health. Current methods of non-invasive blood pulse sensing require direct contact or access to the human skin. As such, the performances of these devices tend to vary with time and are subjective to human body fluids (e.g. blood, perspiration and skin-oil) and environmental contaminants (e.g. mud, water, etc). This paper proposes a simulation model for the novel method of non-invasive acquisition of blood pulse using the disturbance created by blood flowing through a localized magnetic field. The simulation model geometry represents a blood vessel, a permanent magnet, a magnetic sensor, surrounding tissues and air in 2-dimensional. In this model, the velocity and pressure fields in the blood stream are described based on Navier-Stroke equations and the walls of the blood vessel are assumed to have no-slip condition. The blood assumes a parabolic profile considering a laminar flow for blood in major artery near the skin. And the inlet velocity follows a sinusoidal equation. This will allow the computational software to compute the interactions between the magnetic vector potential generated by the permanent magnet and the magnetic nanoparticles in the blood. These interactions are simulated based on Maxwell equations at the location where the magnetic sensor is placed. The simulated magnetic field at the sensor location is found to assume similar sinusoidal waveform characteristics as the inlet velocity of the blood. The amplitude of the simulated waveforms at the sensor location are compared with physical measurements on human subjects and found to be highly correlated.

Keywords: Blood pulse, magnetic sensing, non-invasive measurement, magnetic disturbance.

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Authors: Olesia Mikhailova, Pavel Rovnaník

Abstract:

In the present work, metakaolin-based geopolymer including different polymer admixtures was studied. Different types of commercial polymer admixtures VINNAPAS^® and polyethylene glycol of different relative molecular weight were used as polymer admixtures. The main objective of this work is to investigate the influence of different types of admixtures on the properties of metakaolin-based geopolymer mortars considering their different dosage. Mechanical properties, such as flexural and compressive strength were experimentally determined. Also, study of the microstructure of selected specimens by using a scanning electron microscope was performed. The results showed that the specimen with addition of 1.5% of VINNAPAS^® 7016 F and 10% of polyethylene glycol 400 achieved maximum mechanical properties.

Keywords: Metakaolin, geopolymer, polymer admixtures, mechanical properties, microstructure.

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Authors: Juliana V. Pereira, Adriana S. M. Batista, Jefferson P. Nascimento, Clascídia A. Furtado, Luiz O. Faria

Abstract:

Exposure to ionizing radiation has been found to induce changes in poly(vinylidene fluoride) (PVDF) homopolymers. The high dose gamma irradiation process induces the formation of C=C and C=O bonds in its [CH₂-CF₂]_n main chain. The irradiation also provokes crosslinking and chain scission. All these radio-induced defects lead to changes in the PVDF crystalline structure. As a consequence, it is common to observe a decrease in the melting temperature (T_M) and melting latent heat (L_M) and some changes in its ferroelectric features. We have investigated the possibility of preparing nanocomposites of PVDF with graphene oxide (GO) through the radio-induction of molecular bonds. In this work, we discuss how the gamma radiation interacts with the nanocomposite crystalline structure.

Keywords: Gamma irradiation, grapheme oxide, nanocomposites, PVDF.

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Authors: Hadas Sopher, Davide Schaumann, Yehuda E. Kalay

Abstract:

This paper addresses the shortcomings of architectural computation tools in representing human behavior in built environments, prior to construction and occupancy of those environments. Evaluating whether a design fits the needs of its future users is currently done solely post construction, or is based on the knowledge and intuition of the designer. This issue is of high importance when designing complex buildings such as hospitals, where the quality of treatment as well as patient and staff satisfaction are of major concern. Existing computational pre-occupancy human behavior evaluation methods are geared mainly to test ergonomic issues, such as wheelchair accessibility, emergency egress, etc. As such, they rely on Agent Based Modeling (ABM) techniques, which emphasize the individual user. Yet we know that most human activities are social, and involve a number of actors working together, which ABM methods cannot handle. Therefore, we present an event-based model that manages the interaction between multiple Actors, Spaces, and Activities, to describe dynamically how people use spaces. This approach requires expanding the computational representation of Actors beyond their physical description, to include psychological, social, cultural, and other parameters. The model presented in this paper includes cognitive abilities and rules that describe the response of actors to their physical and social surroundings, based on the actors’ internal status. The model has been applied in a simulation of hospital wards, and showed adaptability to a wide variety of situated behaviors and interactions.

Keywords: Agent based modeling, architectural design evaluation, event modeling, human behavior simulation, spatial cognition.

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Authors: Mohammed A. Elhaj, Jamal S. Yassin

Abstract:

Owing to the lack of synchronization between the solar energy availability and the heat demands in a specific application, the energy storing sub-system is necessary to maintain the continuity of thermal process. The present work is dealing with an active solar heating storing system in which an air solar collector is connected to storing unit where this energy is distributed and provided to the heated space in a controlled manner. The solar collector is a box type absorber where the air flows between a number of vanes attached between the collector absorber and the bottom plate. This design can improve the efficiency due to increasing the heat transfer area exposed to the flowing air, as well as the heat conduction through the metal vanes from the top absorbing surface. The storing unit is a packed bed type where the air is coming from the air collector and circulated through the bed in order to add/remove the energy through the charging / discharging processes, respectively. The major advantage of the packed bed storage is its high degree of thermal stratification. Numerical solution of the packed bed energy storage is considered through dividing the bed into a number of equal segments for the bed particles and solved the energy equation for each segment depending on the neighbor ones. The studied design and performance parameters in the developed simulation model including, particle size, void fraction, etc. The final results showed that the collector efficiency was fluctuated between 55%-61% in winter season (January) under the climatic conditions of Misurata in Libya. Maximum temperature of 52ºC is attained at the top of the bed while the lower one is 25ºC at the end of the charging process of hot air into the bed. This distribution can satisfy the required load for the most house heating in Libya.

Keywords: Solar energy, thermal process, performance, collector, packed bed, numerical analysis, simulation.

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Authors: Bhatti A., Nahavandi S., Hossny M.

Abstract:

Current advancements in nanotechnology are dependent on the capabilities that can enable nano-scientists to extend their eyes and hands into the nano-world. For this purpose, a haptics (devices capable of recreating tactile or force sensations) based system for AFM (Atomic Force Microscope) is proposed. The system enables the nano-scientists to touch and feel the sample surfaces, viewed through AFM, in order to provide them with better understanding of the physical properties of the surface, such as roughness, stiffness and shape of molecular architecture. At this stage, the proposed work uses of ine images produced using AFM and perform image analysis to create virtual surfaces suitable for haptics force analysis. The research work is in the process of extension from of ine to online process where interaction will be done directly on the material surface for realistic analysis.

Keywords: Haptics, AFM, force feedback, image analysis.

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Authors: Nilubon Kurubanjerdjit, Nattakarn Iam-On, Ka-Lok Ng

Abstract:

MicroRNAs are small non-coding RNA found in many different species. They play crucial roles in cancer such as biological processes of apoptosis and proliferation. The identification of microRNA-target genes can be an essential first step towards to reveal the role of microRNA in various cancer types. In this paper, we predict miRNA-target genes for lung cancer by integrating prediction scores from miRanda and PITA algorithms used as a feature vector of miRNA-target interaction. Then, machine-learning algorithms were implemented for making a final prediction. The approach developed in this study should be of value for future studies into understanding the role of miRNAs in molecular mechanisms enabling lung cancer formation.

Keywords: MicroRNA, miRNAs, lung cancer, machine learning, Naïve Bayes, SVM.

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Authors: Li Hao, Yan Zhang, Jingan Cui

Abstract:

The Eulerian numerical method is proposed to analyze the explosion in tunnel. Based on this method, an original software M-MMIC2D is developed by Cµ program language. With this software, the explosion problem in the tunnel with three expansion-chambers is numerically simulated, and the results are found to be in full agreement with the observed experimental data.

Keywords: Eulerian method, numerical simulation, shock wave, tunnel

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Authors: M. A. Fouad, M. A. Badr, Z. S. Abd El-Rehim, Taher Halawa, Mahmoud Bayoumi, M. M. Ibrahim

Abstract:

Renewable energy-based micro-grids are presently attracting significant consideration. The smart grid system is presently considered a reliable solution for the expected deficiency in the power required from future power systems. The purpose of this study is to determine the optimal components sizes of a micro-grid, investigating technical and economic performance with the environmental impacts. The micro grid load is divided into two small factories with electricity, both on-grid and off-grid modes are considered. The micro-grid includes photovoltaic cells, back-up diesel generator wind turbines, and battery bank. The estimated load pattern is 76 kW peak. The system is modeled and simulated by MATLAB/Simulink tool to identify the technical issues based on renewable power generation units. To evaluate system economy, two criteria are used: the net present cost and the cost of generated electricity. The most feasible system components for the selected application are obtained, based on required parameters, using HOMER simulation package. The results showed that a Wind/Photovoltaic (W/PV) on-grid system is more economical than a Wind/Photovoltaic/Diesel/Battery (W/PV/D/B) off-grid system as the cost of generated electricity (COE) is 0.266 $/kWh and 0.316 $/kWh, respectively. Considering the cost of carbon dioxide emissions, the off-grid will be competitive to the on-grid system as COE is found to be (0.256 $/kWh, 0.266 $/kWh), for on and off grid systems.

Keywords: Optimum energy systems, renewable energy sources, smart grid, micro-grid system, on- grid system, off-grid system, modeling and simulation, economical evaluation, net present value, cost of energy, environmental impacts.

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Authors: Marco Picco, Mahmood Alam

Abstract:

Improving the energy performance of existing buildings can be challenging, particularly when facades cannot be modified, and the only available option is internal insulation. In such cases, the choice of the most suitable material becomes increasingly complex, as in addition to thermal transmittance and capital cost, the designer needs to account for the impact of the intervention on the internal spaces, and in particular the loss of usable space due to the additional layers of materials installed. This paper explores this issue by analyzing a case study of an average office building needing to go through a refurbishment in order to reach the limits imposed by current regulations to achieve energy efficiency in buildings. The building is simulated through dynamic performance simulation under three different climate conditions in order to evaluate its energy needs. The use of Vacuum Insulated Panels as an option for energy refurbishment is compared to traditional insulation materials (XPS, Mineral Wool). For each scenario, energy consumptions are calculated and, in combination with their expected capital costs, used to perform a financial feasibility analysis. A holistic approach is proposed, taking into account the impact of the intervention on internal space by quantifying the value of the lost usable space and used in the financial feasibility analysis. The proposed approach highlights how taking into account different drivers will lead to the choice of different insulation materials, showing how accounting for the economic value of space can make VIPs an attractive solution for energy retrofitting under various climate conditions.

Keywords: Vacuum insulated panels, building performance simulation, payback period, building energy retrofit.

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Authors: Behnoush Zare, Mojdeh Akhavan, Ahmad Reza Dehpour

Abstract:

In this study we investigate the insertion of pioglitazone, a Thiazolidinedione, into the two different sizes of Carbon nanotub. It was shown that the insertion of pioglitazone into the carbon nanotube in a water solute environment could be related to the diameter of the nanotube and in the flow of the waters via hydrophilic interactions. This encapsulated drug-carbon nanotube molecule can be further applicable in other investigations in target therapy with these agents regarding to reduce their potential toxic effects.

Keywords: Carbon Nanotube, MD Simulation, Thiazolidinedions

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Authors: Md. Shafiqul Islam, Abdullah Khan, Sharon Kao-Walter, Li Jian

Abstract:

Shear testing is one of the most complex testing areas where available methods and specimen geometries are different from each other. Therefore, a modified shear test specimen (MSTS) combining the simple uniaxial test with a zone of interest (ZOI) is tested which gives almost the pure shear. In this study, material parameters of polypropylene (PP) and high density polyethylene (HDPE) are first measured by tensile tests with a dogbone shaped specimen. These parameters are then used as an input for the finite element analysis. Secondly, a specially designed specimen (MSTS) is used to perform the shear stress tests in a tensile testing machine to get the results in terms of forces and extension, crack initiation etc. Scanning Electron Microscopy (SEM) is also performed on the shear fracture surface to find material behavior. These experiments are then simulated by finite element method and compared with the experimental results in order to confirm the simulation model. Shear stress state is inspected to find the usability of the proposed shear specimen. Finally, a geometry correction factor can be established for these two materials in this specific loading and geometry with notch using Linear Elastic Fracture Mechanics (LEFM). By these results, strain energy of shear failure and stress intensity factor (SIF) of shear of these two polymers are discussed in the special application of the screw cap opening of the medical or food packages with a temper evidence safety solution.

Keywords: Shear test specimen, Stress intensity factor, Finite Element simulation, Scanning electron microscopy, Screw cap opening.

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Authors: Tao Qu, Chandra Prakash, Vikas Tomar

Abstract:

The interfaces between organic and inorganic phases in natural materials have been shown to be a key factor contributing to their high performance. This work analyzes crack propagation in a 2-ply laminate subjected to uniaxial tensile mode-I crack propagation loading that has laminate properties derived based on biological material constituents (marine exoskeleton- chitin and calcite). Interfaces in such laminates are explicitly modeled based on earlier molecular simulations performed by authors. Extended finite element method and cohesive zone modeling based simulations coupled with theoretical analysis are used to analyze crack propagation. Analyses explicitly quantify the effect that interface mechanical property variation has on the delamination as well as the transverse crack propagation in examined 2-ply laminates.

Keywords: Chitin, composites, interfaces, fracture.

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Authors: Nara Guimarães, Marcelo Aquino Martorano, Douglas Gouvêa

Abstract:

An investigation into Cahn-Hilliard equation was carried out through numerical simulation to identify a possible phase separation for one and two dimensional domains. It was observed that this equation can reproduce important mass fluxes necessary for phase separation within the miscibility gap and for coalescence of particles.

Keywords: Cahn-Hilliard equation, miscibility gap, phase separation.

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Authors: J. Hajri, H. Hrizi, N. Sboui, H. Baudrand

Abstract:

This paper presents a study of SIW circuits (Substrate Integrated Waveguide) with a rigorous and fast original approach based on Iterative process (WCIP). The theoretical suggested study is validated by the simulation of two different examples of SIW circuits. The obtained results are in good agreement with those of measurement and with software HFSS.

Keywords: Convergence study, HFSS, Modal decomposition, SIW Circuits, WCIP Method.

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Authors: Bhatti A., Nahavandi S., Hossny M.

Abstract:

Current advancements in nanotechnology are dependent on the capabilities that can enable nano-scientists to extend their eyes and hands into the nano-world. For this purpose, a haptics (devices capable of recreating tactile or force sensations) based system for AFM (Atomic Force Microscope) is proposed. The system enables the nano-scientists to touch and feel the sample surfaces, viewed through AFM, in order to provide them with better understanding of the physical properties of the surface, such as roughness, stiffness and shape of molecular architecture. At this stage, the proposed work uses of ine images produced using AFM and perform image analysis to create virtual surfaces suitable for haptics force analysis. The research work is in the process of extension from of ine to online process where interaction will be done directly on the material surface for realistic analysis.

Keywords: Haptics, AFM, force feedback, image analysis.

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Authors: Y. Yudin, T. Krasikova, Y. Dorozhko, N. Currle-Linde

Abstract:

Nowadays, HPC, Grid and Cloud systems are evolving very rapidly. However, the development of infrastructure solutions related to HPC is lagging behind. While the existing infrastructure is sufficient for simple cases, many computational problems have more complex requirements.Such computational experiments use different resources simultaneously to start a large number of computational jobs.These resources are heterogeneous. They have different purposes, architectures, performance and used software.Users need a convenient tool that allows to describe and to run complex computational experiments under conditions of HPC environment. This paper introduces a modularworkflow system called SEGL which makes it possible to run complex computational experiments under conditions of a real HPC organization. The system can be used in a great number of organizations, which provide HPC power. Significant requirements to this system are high efficiency and interoperability with the existing HPC infrastructure of the organization without any changes.

Keywords: HPC, Molecular Dynamics, Workflow Languages, Workflow Management.

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Authors: Jhalique Jane R. Fojas, Rizalinda L. De Leon, Lucille V. Abad

Abstract:

The characterization of κ-carrageenan could provide a better understanding of its functions in biological, medical and industrial applications. Chemical and physical analyses of carrageenan from seaweeds, Euchema cottonii L., were done to offer information on its properties and the effects of Co-60 γ-irradiation on its thermochemical characteristics. The structural and morphological characteristics of κ-carrageenan were determined using scanning electron microscopy (SEM) while the composition, molecular weight and thermal properties were determined using attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR), gel permeation chromatography (GPC), thermal gravimetric analysis (TGA) and differential scanning calorimetry (DSC). Further chemical analysis was done using hydrogen-1 nuclear magnetic resonance (1H NMR) and functional characteristics in terms of biocompatibility were evaluated using cytotoxicity test.

Keywords: Biocompatibility, carrageenan, DSC, FTIR, GPC, irradiation, NMR, physicochemical, SEM, TGA.

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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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Authors: Mahdiyeh Zafaranchi, Ethan S. Cantor, William T. Riddell, Jess W. Everett

Abstract:

The New Jersey Department of Military and Veteran’s Affairs (NJ DMAVA) operates over 50 facilities throughout the state of New Jersey, US. NJ DMAVA is under a mandate to move toward decarbonization, which will eventually include eliminating the use of natural gas and other fossil fuels for heating. At the same time, the organization requires increased resiliency regarding electric grid disruption. These competing goals necessitate adopting the use of on-site renewables such as photovoltaic and geothermal power, as well as implementing power control strategies through microgrids. Planning for these changes requires a detailed understanding of current and future electricity use on yearly, monthly, and shorter time scales, as well as a breakdown of consumption by heating, ventilation, and air conditioning (HVAC) equipment. This paper discusses case studies of two buildings that were simulated using the QUick Energy Simulation Tool (eQUEST). Both buildings use electricity from the grid and photovoltaics. One building also uses natural gas. While electricity use data are available in hourly intervals and natural gas data are available in monthly intervals, the simulations were developed using monthly and yearly totals. This approach was chosen to reflect the information available for most NJ DMAVA facilities. Once completed, simulation results are compared to metrics recommended by several organizations to validate energy use simulations. In addition to yearly and monthly totals, the simulated peak demands are compared to actual monthly peak demand values. The simulations resulted in monthly peak demand values that were within 30% of the measured values. These benchmarks will help to assess future energy planning efforts for NJ DMAVA.

Keywords: Building Energy Modeling, eQUEST, peak demand, smart meters.

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Authors: T. Holden, G. Tremberger, Jr, E. Cheung, R. Subramaniam, R. Sullivan, N. Gadura, P. Schneider, P. Marchese, A. Flamholz, T. Cheung, D. Lieberman

Abstract:

A nucleotide sequence can be expressed as a numerical sequence when each nucleotide is assigned its proton number. A resulting gene numerical sequence can be investigated for its fractal dimension in terms of evolution and chemical properties for comparative studies. We have investigated such nucleotide fluctuation in the 16S rRNA gene of archaea thermophiles. The studied archaea thermophiles were archaeoglobus fulgidus, methanothermobacter thermautotrophicus, methanocaldococcus jannaschii, pyrococcus horikoshii, and thermoplasma acidophilum. The studied five archaea-euryarchaeota thermophiles have fractal dimension values ranging from 1.93 to 1.97. Computer simulation shows that random sequences would have an average of about 2 with a standard deviation about 0.015. The fractal dimension was found to correlate (negative correlation) with the thermophile-s optimal growth temperature with R2 value of 0.90 (N =5). The inclusion of two aracheae-crenarchaeota thermophiles reduces the R2 value to 0.66 (N = 7). Further inclusion of two bacterial thermophiles reduces the R2 value to 0.50 (N =9). The fractal dimension is correlated (positive) to the sequence GC content with an R2 value of 0.89 for the five archaea-euryarchaeota thermophiles (and 0.74 for the entire set of N = 9), although computer simulation shows little correlation. The highest correlation (positive) was found to be between the fractal dimension and di-nucleotide Shannon entropy. However Shannon entropy and sequence GC content were observed to correlate with optimal growth temperature having an R2 of 0.8 (negative), and 0.88 (positive), respectively, for the entire set of 9 thermophiles; thus the correlation lacks species specificity. Together with another correlation study of bacterial radiation dosage with RecA repair gene sequence fractal dimension, it is postulated that fractal dimension analysis is a sensitive tool for studying the relationship between genotype and phenotype among closely related sequences.

Keywords: Fractal dimension, archaea thermophiles, Shannon entropy, GC content

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