Search results for: Molecular Modeling

Authors: Prakash Persad, Kelvin Loutan, Trichelle Seepersad

Abstract:

The Finite Element Method is commonly used in the analysis of flexible manipulators to predict elastic displacements and develop joint control schemes for reducing positioning error. In order to preserve simplicity, regular geometries, ideal joints and connections are assumed. This paper presents the dynamic FE analysis of a 4- degrees of freedom open chain manipulator, intended for striking a curved 3D surface percussion musical instrument. This was done utilizing the new MultiBody Dynamics Module in COMSOL, capable of modeling the elastic behavior of a body undergoing rigid body type motion.

Keywords: dynamic modeling, entertainment robots, finite element method, flexible robot manipulators, multibody dynamics, musical robots

Procedia PDF Downloads 333

Authors: Elizabeth Hoyos, Hernán Alvarez, Diana Lopez, Yesid Montoya

Abstract:

The main goal of this research relates to the modeling of FSW from a different or unusual perspective coming from mechanical engineering, particularly looking for a way to establish process windows by assessing soundness of the joints as a priority and with the added advantage of lower computational time. This paper presents the use of a previously developed model applied to specific aspects of soundness evaluation of AA7075 FSW welds. EMSO software (Environment for Modeling, Simulation, and Optimization) was used for simulation and an adapted CNC machine was used for actual welding. This model based approach showed good agreement with the experimental data, from which it is possible to set a window of operation for commercial aluminum alloy AA7075, all with low computational costs and employing simple quality indicators that can be used by non-specialized users in process modeling.

Keywords: aluminum AA7075, friction stir welding, phenomenological based semiphysical model, processing map

Procedia PDF Downloads 256

Authors: C. Labate, M. P. De Santo, G. Lombardo, R. Barberi, M. Lombardo, N. M. Ziebarth

Abstract:

In the past decades, the importance of corneal biomechanics in the normal and pathological functions of the eye has gained its credibility. In fact, the mechanical properties of biological tissues are essential to their physiological function. We are convinced that an improved understanding of the nanomechanics of corneal tissue is important to understand the basic molecular interactions between collagen fibrils. Ultimately, this information will help in the development of new techniques to cure ocular diseases and in the development of biomimetic materials. Therefore, nanotechnology techniques are powerful tools and, in particular, Atomic Force Microscopy has demonstrated its ability to reliably characterize the biomechanics of biological tissues either at the micro- or nano-level. In the last years, we have investigated the mechanical anisotropy of the human corneal stroma at both the tissue and molecular levels. In particular, we have focused on corneal cross-linking, an established procedure aimed at slowing down or halting the progression of the disease known as keratoconus. We have obtained the first evidence that riboflavin/UV-A corneal cross-linking induces both an increase of the elastic response and a decrease of the viscous response of the most anterior stroma at the scale of stromal molecular interactions.

Keywords: atomic force spectroscopy, corneal stroma, cross-linking, viscoelasticity

Procedia PDF Downloads 308

Authors: Selamawit Mulubrhan Gidey

Abstract:

Adama city, having an area of 29.86 km2, is one of the main cities in Ethiopia experiencing rapid growth in business and construction activities which in turn with an increasing number of vehicles at an alarming rate. For this reason, currently, there is an attempt to develop public transport assignment modeling in the city. Still, there is a huge gap in developing public transport assignments along the road segments of the city with operational and safety performance due to high traffic volume. Thus, the introduction of public transport assignment modeling in Adama City can have a massive impact on the road safety and capacity problem in the city. City transport modeling is important in city transportation planning, particularly in overcoming existing transportation problems such as traffic congestion. In this study, the Adama City transportation model was developed using the PTV VISUM software, whose transportation modeling is based on the four-step model of transportation. Based on the traffic volume data fed and simulated, the result of the study shows that the developed model has better reliability in representing the traffic congestion conditions in Adama city, and the simulation clearly indicates the level of congestion of each route selected and thus, the city road administrative office can take managerial decisions on public transport assignment so as to overcome traffic congestion executed along the selected routes.

Keywords: trip modelling, PTV VISUM, public transport assignment, congestion

Procedia PDF Downloads 29

Authors: Maziar Yazdani, Ahmad Khodaee, Fatemeh Hajizadeh

Abstract:

The purpose of this research was analysis of the reliability of the signaling system in the railway and planning repair and maintenance of its subsystems. For this purpose, it will be endeavored to introduce practical strategies for activities control and appropriate planning for repair and preventive maintenance by statistical modeling of reliability. Therefore, modeling, evaluation, and promotion of reliability of the signaling system appear very critical. Among the key goals of the railway is provision of quality service for passengers and this purpose is gained by increasing reliability, availability, maintainability and safety of (RAMS). In this research, data were analyzed, and the reliability of the subsystems and entire system was calculated and with emphasis on preservation of performance of each of the subsystems with a reliability of 80%, a plan for repair and preventive maintenance of the subsystems of the signaling system was introduced.

Keywords: reliability, modeling reliability, plan for repair and preventive maintenance, signaling system

Procedia PDF Downloads 177

Authors: K. R. Guna, Aldin Justin Sundararaj, B. C. Pillai, A. N. Subash

Abstract:

A systematic study has been made for ignition delay times measurement behind a reflected shock wave for the low molecular weight hydrocarbon fuel in argon simulated gas mixtures. The low molecular hydrocarbon fuel–oxygen was diluted with argon for desired concentration is taken for the study. The suitability of the shock tube for measuring the ignition delay time is demonstrated by measuring the ignition delay for the liquefied petroleum gas for equivalence ratios (ф=0.5 & 1) in the temperature range 1150-1650 K. The pressure range was fixed from 5-15 bar. The ignition delay was measured by recording the ignition-induced pressure jump and emission from CH radical simultaneously. From conducting experiments, it was found that the ignition delay time for liquefied petroleum gas reduces with increase in temperature. The shock tube was calibrated for ethane-oxygen gas mixture and the results obtained from this study is compared with the earlier reported values and found to be comparably well suited for the measurement of ignition delay times. The above work was carried out using the shock tube facility at propulsion and high enthalpy laboratory, Karunya University.

Keywords: ignition delay, LPG, reflected shock, shock wave

Procedia PDF Downloads 249

Authors: Imran Muhammad

Abstract:

The main cause of infectious disease in the modern world is Mycobacterium Tuberculosis (MT). To combat tuberculosis, new and efficient drugs are an urgent need in the modern world. Schif bases are potent for their biological pharmacophore activity. Thus we selected different Vanillin-based Schiff bases for their binding activity against target enzymes of Mycobacterium tuberculosis that is (DprE1 (decaprenyl phosphoryl-β-D-ribose 2′-epimerase), and DNA gyrase subunit-A), using molecular docking. We evaluate the inhibition potential, interaction, and binding mode of these compounds with the target enzymes.

Keywords: schiff bases, tuberculosis, DNA gyrase, DprE1, docking

Procedia PDF Downloads 68

Authors: Jaan-Willem Simon, Bertram Stier, Brett Bednarcyk, Evan Pineda, Stefanie Reese

Abstract:

Textile composites, in which the reinforcing fibers are woven or braided, have become very popular in numerous applications in aerospace, automotive, and maritime industry. These textile composites are advantageous due to their ease of manufacture, damage tolerance, and relatively low cost. However, physics-based modeling of the mechanical behavior of textile composites is challenging. Compared to their unidirectional counterparts, textile composites introduce additional geometric complexities, which cause significant local stress and strain concentrations. Since these internal concentrations are primary drivers of nonlinearity, damage, and failure within textile composites, they must be taken into account in order for the models to be predictive. The macro-scale approach to modeling textile-reinforced composites treats the whole composite as an effective, homogenized material. This approach is very computationally efficient, but it cannot be considered predictive beyond the elastic regime because the complex microstructural geometry is not considered. Further, this approach can, at best, offer a phenomenological treatment of nonlinear deformation and failure. In contrast, the mesoscale approach to modeling textile composites explicitly considers the internal geometry of the reinforcing tows, and thus, their interaction, and the effects of their curved paths can be modeled. The tows are treated as effective (homogenized) materials, requiring the use of anisotropic material models to capture their behavior. Finally, the micro-scale approach goes one level lower, modeling the individual filaments that constitute the tows. This paper will compare meso- and micro-scale approaches to modeling the deformation, damage, and failure of textile-reinforced polymer matrix composites. For the mesoscale approach, the woven composite architecture will be modeled using the finite element method, and an anisotropic damage model for the tows will be employed to capture the local nonlinear behavior. For the micro-scale, two different models will be used, the one being based on the finite element method, whereas the other one makes use of an embedded semi-analytical approach. The goal will be the comparison and evaluation of these approaches to modeling textile-reinforced composites in terms of accuracy, efficiency, and utility.

Keywords: multiscale modeling, continuum damage model, damage interaction, textile composites

Procedia PDF Downloads 350

Authors: Samy Madbouly

Abstract:

The relaxation behavior of biorenewable castor oil-based polyurethane-lignin thin films synthesized in homogenous waterborne dispersions was investigated as a function of concentration at different temperatures and frequencies using broadband dielectric relaxation spectroscopy (BDRS). The molecular dynamics of the glass relaxation process and the local relaxation process of the PU-LS thin films were studied over a wide range of temperatures (-70 to 30 ℃) and frequencies (5 × 10−2 to 0.5 × 107 Hz) for different lignin concentration. Four relaxation processes have been observed namely; ?-, β-, γ-relaxations and ionic conductivity for pure castor oil-based PU and castor oil-lignin-based PU thin films at different temperatures and frequencies ranges. The Vogel-Fulcher-Tammann equation was found to be well described the temperature dependence of the characteristic relaxation times of the ?-relaxation process. However, on the other hand, the molecular dynamics of both β- and γ-relaxation processes were given by the Arrhenius equation. The incorporation of lignin into the castor oil-based PU significantly increased the glass transition temperature and primitivity of the thin films. In addition, the broadness, intensity, and molecular dynamics of the only observed ?-relaxation process were found to be strongly dependent on lignin concentration.

Keywords: castor oil, lignin, polyurethane, dielectric, dispersions

Procedia PDF Downloads 198

Authors: Fouzieh Rouzmehr, Mehdi Mousavi

Abstract:

Hot mix asphalt concrete (HMAC) is a mixture of aggregates and bitumen. The primary ingredient that determines the mechanical properties of HMAC is the bitumen in it, which displays viscoelastic behavior under normal service conditions. For simplicity, asphalt concrete is considered an elastic material, but this is far from reality at high service temperatures and longer loading times. Viscoelasticity means that the material's stress-strain relationship depends on the strain rate and loading duration. The goal of this paper is to simulate the mechanical response of flexible pavements using linear elastic and viscoelastic modeling of asphalt concrete and predict pavement performance. Falling Weight Deflectometer (FWD) load will be simulated and the results for elastic and viscoelastic modeling will be evaluated. The viscoelastic simulation is performed by the Prony series, which will be modeled by using ANSYS software. Inflexible pavement design, tensile strain at the bottom of the surface layer and compressive strain at the top of the last layer plays an important role in the structural response of the pavement and they will imply the number of loads for fatigue (Nf) and rutting (Nd) respectively. The differences of these two modelings are investigated on fatigue cracking and rutting problem, which are the two main design parameters in flexible pavement design. Although the differences in rutting problem between the two models were negligible, in fatigue cracking, the viscoelastic model results were more accurate. Results indicate that modeling the flexible pavement with elastic material is efficient enough and gives acceptable results.

Keywords: flexible pavement, asphalt, FEM, viscoelastic, elastic, ANSYS, modeling

Procedia PDF Downloads 128

Authors: Mera-Martínez Daniela

Abstract:

Dendropsophus minutus, is a species distributed in South America including the slopes of the Andes, the Amazon basin, forests of southeastern Brazil and in Guyana where tropical forests are characteristic. The relationship of amphibians found in this locality is evidenced by molecular markers, with the objective of analyzing if the geographic distance is influencing the structure of the populations of D. minutus in Guyana; we analyzed 65 sequences from the 3 localities of Guyana where haplotype networks, Mantel Test and phylogeny were realized to know the influence. It was evidenced that there is a haplotypic difference in the locality of Guyana compared to Suriname and French Guyana, but this does not have a correlation with the geographic distance, but this one can be influenced by the conditions of the places.

Keywords: phylogeography, Dendropsophus, geographic distance, molecular markers

Procedia PDF Downloads 207

Authors: Jamuna Konda, Umamaheswara Reddy Karumuri, Sriramya Muthugi, Varun Pishati, Ravi Shakya,

Abstract:

This paper investigates the challenges involved in mathematical modeling of plant simulation models ensuring the performance of the plant models much closer to the real time physical model. The paper includes the analysis performed and investigation on different methods of modeling, design and development for plant model. Issues which impact the design time, model accuracy as real time model, tool dependence are analyzed. The real time hardware plant would be a combination of multiple physical models. It is more challenging to test the complete system with all possible test scenarios. There are possibilities of failure or damage of the system due to any unwanted test execution on real time.

Keywords: model based design (MBD), MATLAB, Simulink, stateflow, plant model, real time model, real-time workshop (RTW), target language compiler (TLC)

Procedia PDF Downloads 339

Authors: Fatemeh Noori

Abstract:

The fashion industry is a dynamic and ever-evolving realm that continuously shapes societal perceptions of beauty and style. Within this industry, fashion modeling plays a crucial role, acting as the visual representation of brands and designers. However, behind the glamorous façade lies a complex web of legal considerations that govern the rights, responsibilities, and ethical practices within the field. This paper aims to explore the legal landscape surrounding fashion modeling, shedding light on key issues such as contract law, intellectual property, labor rights, and the increasing importance of ethical considerations in the industry. Fashion modeling involves the collaboration of various stakeholders, including models, designers, agencies, and photographers. To ensure a fair and transparent working environment, it is imperative to establish a comprehensive legal framework that addresses the rights and obligations of each party involved. One of the primary legal considerations in fashion modeling is the contractual relationship between models and agencies. Contracts define the terms of engagement, including payment, working conditions, and the scope of services. This section will delve into the essential elements of modeling contracts, the negotiation process, and the importance of clarity to avoid disputes. Models are not just individuals showcasing clothing; they are integral to the creation and dissemination of artistic and commercial content. Intellectual property rights, including image rights and the use of a model's likeness, are critical aspects of the legal landscape. This section will explore the protection of models' image rights, the use of their likeness in advertising, and the potential for unauthorized use. Models, like any other professionals, are entitled to fair and ethical treatment. This section will address issues such as working conditions, hours, and the responsibility of agencies and designers to prioritize the well-being of models. Additionally, it will explore the global movement toward inclusivity, diversity, and the promotion of positive body image within the industry. The fashion industry has faced scrutiny for perpetuating harmful standards of beauty and fostering a culture of exploitation. This section will discuss the ethical responsibilities of all stakeholders, including the promotion of diversity, the prevention of exploitation, and the role of models as influencers for positive change. In conclusion, the legal considerations in fashion modeling are multifaceted, requiring a comprehensive approach to protect the rights of models and ensure ethical practices within the industry. By understanding and addressing these legal aspects, the fashion industry can create a more transparent, fair, and inclusive environment for all stakeholders involved in the art of modeling.

Keywords: fashion modeling contracts, image rights in modeling, labor rights for models, ethical practices in fashion, diversity and inclusivity in modeling

Procedia PDF Downloads 65

Authors: Sunsoo Kim, Niladri Das, Raktim Bhattacharya

Abstract:

This paper addresses modeling and control of a six-degree-of-freedom unmanned aerial vehicle capable of vertical take-off and landing in the presence of wind disturbances. We design a hybrid vehicle that combines the benefits of both the fixed-wing and the rotary-wing UAVs. A non-linear model for the hybrid vehicle is rapidly built, combining rigid body dynamics, aerodynamics of wing, and dynamics of the motor and propeller. Further, we design a H₂ optimal controller to make the UAV robust to wind disturbances. We compare its results against that of proportional-integral-derivative and linear-quadratic regulator based control. Our proposed controller results in better performance in terms of root mean squared errors and time responses during two scenarios: hover and level- flight.

Keywords: hybrid UAVs, VTOL, aircraft modeling, H2 optimal control, wind disturbances

Procedia PDF Downloads 147

Authors: Van Tran Thi Thuy, Dukjoon Kim

Abstract:

A series of pH- and thermosensitive poly(N-isopropyl acrylamide-co-acrylic acid) were synthesized by radical polymerization and grafted on poly succinimide backbones. The poly succinimide derivatives synthesized were coated on iron oxide magnetic nanoparticles for potential applications in drug delivery systems with theranostic and molecular imaging. The structure of polymer shell was confirmed by FT-IR, H-NMR spectroscopies. Its thermal behavior was tested by UV-Vis spectroscopy. The particle size and its distribution are measured by dynamic light scattering (DLS) and transmission electron microscope (TEM). The mean diameter of the core-shell structure is from 20 to 80 nm.

Keywords: magnetic, nano, PNIPAM, polysuccinimide

Procedia PDF Downloads 410

Authors: Himanshu Singh, Rishi Kant, Shantanu Bhattacharya

Abstract:

This paper adopts a top-down approach for mathematical modeling to predict the size reduction from micro to nano-scale through persistent etching. The process is simulated using a finite difference approach. Previously, various researchers have simulated the etching process for 1-D and 2-D substrates. It consists of two processes: 1) Convection-Diffusion in the etchant domain; 2) Chemical reaction at the surface of the particle. Since the process requires analysis along moving boundary, partial differential equations involved cannot be solved using conventional methods. In 1-D, this problem is very similar to Stefan's problem of moving ice-water boundary. A fixed grid method using finite volume method is very popular for modelling of etching on a one and two dimensional substrate. Other popular approaches include moving grid method and level set method. In this method, finite difference method was used to discretize the spherical diffusion equation. Due to symmetrical distribution of etchant, the angular terms in the equation can be neglected. Concentration is assumed to be constant at the outer boundary. At the particle boundary, the concentration of the etchant is assumed to be zero since the rate of reaction is much faster than rate of diffusion. The rate of reaction is proportional to the velocity of the moving boundary of the particle. Modelling of the above reaction was carried out using Matlab. The initial particle size was taken to be 50 microns. The density, molecular weight and diffusion coefficient of the substrate were taken as 2.1 gm/cm3, 60 and 10-5 cm2/s respectively. The etch-rate was found to decline initially and it gradually became constant at 0.02µ/s (1.2µ/min). The concentration profile was plotted along with space at different time intervals. Initially, a sudden drop is observed at the particle boundary due to high-etch rate. This change becomes more gradual with time due to declination of etch rate.

Keywords: particle size reduction, micromixer, FDM modelling, wet etching

Procedia PDF Downloads 424

Authors: Paramita Banerjee, K. R. S. Chandrakumar, G. P. Das

Abstract:

Bulk MgH2 has drawn much attention for the purpose of hydrogen storage because of its high hydrogen storage capacity (~7.7 wt %) as well as low cost and abundant availability. However, its practical usage has been hindered because of its high hydrogen desorption enthalpy (~0.8 eV/H2 molecule), which results in an undesirable desorption temperature of 3000C at 1 bar H2 pressure. To surmount the limitations of bulk MgH2 for the purpose of hydrogen storage, a detailed first-principles density functional theory (DFT) based study on the structure and stability of neutral (Mgm) and positively charged (Mgm+) Mg nanoclusters of different sizes (m = 2, 4, 8 and 12), as well as their interaction with molecular hydrogen (H2), is reported here. It has been found that due to the absence of d-electrons within the Mg atoms, hydrogen remained in molecular form even after its interaction with neutral and charged Mg nanoclusters. Interestingly, the H2 molecules do not enter into the interstitial positions of the nanoclusters. Rather, they remain on the surface by ornamenting these nanoclusters and forming new structures with a gravimetric density higher than 15 wt %. Our observation is that the inclusion of Grimme’s DFT-D3 dispersion correction in this weakly interacting system has a significant effect on binding of the H2 molecules with these nanoclusters. The dispersion corrected interaction energy (IE) values (0.1-0.14 eV/H2 molecule) fall in the right energy window, that is ideal for hydrogen storage. These IE values are further verified by using high-level coupled-cluster calculations with non-iterative triples corrections i.e. CCSD(T), (which has been considered to be a highly accurate quantum chemical method) and thereby confirming the accuracy of our ‘dispersion correction’ incorporated DFT calculations. The significance of the polarization and dispersion energy in binding of the H2 molecules are confirmed by performing energy decomposition analysis (EDA). A total of 16, 24, 32 and 36 H2 molecules can be attached to the neutral and charged nanoclusters of size m = 2, 4, 8 and 12 respectively. Ab-initio molecular dynamics (AIMD) simulation shows that the outermost H2 molecules are desorbed at a rather low temperature viz. 150 K (-1230C) which is expected. However, complete dehydrogenation of these nanoclusters occur at around 1000C. Most importantly, the host nanoclusters remain stable up to ~500 K (2270C). All these results on the adsorption and desorption of molecular hydrogen with neutral and charged Mg nanocluster systems indicate towards the possibility of reducing the dehydrogenation temperature of bulk MgH2 by designing new Mg-based nano materials which will be able to adsorb molecular hydrogen via this weak Mg-H2 interaction, rather than the strong Mg-H bonding. Notwithstanding the fact that in practical applications, these interactions will be further complicated by the effect of substrates as well as interactions with other clusters, the present study has implications on our fundamental understanding to this problem.

Keywords: density functional theory, DFT, hydrogen storage, molecular dynamics, molecular hydrogen adsorption, nanoclusters, physisorption

Procedia PDF Downloads 410

Authors: M. Khal, Ab. Algouti, A. Algouti

Abstract:

Water erosion is the major cause of the erosion that shapes the earth's surface. Modeling water erosion requires the use of software and GIS programs, commercial or closed source. The very high prices for commercial GIS licenses, motivates users and researchers to find open source software as relevant and applicable as the proprietary GIS. The objective of this study is the modeling of water erosion and the hydrogeological and morphophysical characterization of the Oued M'Goun watershed (southern flank of the Central High Atlas) developed by free programs of GIS. The very pertinent results are obtained by executing tasks and algorithms in a simple and easy way. Thus, the various geoscientific and geostatistical analyzes of a digital elevation model (SRTM 30 m resolution) and their combination with the treatments and interpretation of satellite imagery information allowed us to characterize the region studied and to map the area most vulnerable to water erosion.

Keywords: central High-Atlas, hydrogeology, M’Goun watershed, OpenGis, water erosion

Procedia PDF Downloads 151

Authors: K. Ali, M. F. Qamar, M. A. Zaman, M. Younus, I. Khan, S. Ehtisham-ul-Haque, R. Tamkeen, M. I. Rashid, Q. Ali

Abstract:

This study centers on molecular identification of Haemonchus contortus and isolation of Benz-imidazoles (BZ) resistant strains. Different abattoirs’ of two geographic regions of Punjab (Pakistan) were frequently visited for the collection of worms. Out of 1500 (n=1500) samples that were morphologically confirmed as H. contortus, 30 worms were subjected to molecular procedures for isolation of resistant strains. Resistant worms (n=8) were further subjected to DNA gene sequencing. Bio edit sequence alignment editor software was used to detect the possible mutation, deletion, replacement of nucleotides. Genetic diversity was noticed and genetic variation existing in β-tubulin isotype 1 of the H. contortus population of small ruminants of different regions considered in this study. H. contortus showed three different type of genetic sequences. 75%, 37.5%, 25% and 12.5% of the studied samples showed 100% query cover and identity with isolates and clones of China, UK, Australia and other countries, respectively. Interestingly the neighbor countries such as India and Iran haven’t many similarities with the Pakistani isolates. Thus, it suggests that population density of same genetic makeup H. contortus is scattered worldwide rather than clustering in a single region.

Keywords: Haemonchus contortus, Benzimidazole resistant, β-tubulin-1 gene, abattoirs

Procedia PDF Downloads 171

Authors: C. Patrascioiu, Cao Minh Ahn

Abstract:

The paper presents the research evolution in the propylene – propane distillation process, especially for the distillation columns equipped with heat pump. The paper is structured in three parts: separation of the propylene-propane mixture, steady state process modeling, and quality control systems. The first part is dedicated to state of art of the two distillation processes. The second part continues the author’s researches of the steady state process modeling. There has been elaborated a software simulation instrument that may be used to dynamic simulation of the process and to design the quality control systems. The last part presents the research of the control systems, especially for quality control systems.

Keywords: absorption, distillation, heat pump, Unisim design

Procedia PDF Downloads 333

Authors: Sergio Alejandro Cuevas, Catherine Etchebest, Fernando Luis Barroso Da Silva

Abstract:

The flavivirus genus has several organisms responsible for generating various diseases in humans. Special in Brazil, Zika (ZIKV), Dengue (DENV) and Yellow Fever (YFV) viruses have raised great health concerns due to the high number of cases affecting the area during the last years. Diagnostic is still a difficult issue since the clinical symptoms are highly similar. The understanding of their common structural/dynamical and biomolecular interactions features and differences might suggest alternative strategies towards differential serological diagnostics and therapeutic intervention. Due to their immunogenicity, the primary focus of this study was on the ZIKV, DENV and YFV non-structural proteins 1 (NS1) protein. By means of computational studies, we calculated the main physical chemical properties of this protein from different strains that are directly responsible for the biomolecular interactions and, therefore, can be related to the differential infectivity of the strains. We also mapped the electrostatic differences at both the sequence and structural levels for the strains from Uganda to Brazil that could suggest possible molecular mechanisms for the increase of the virulence of ZIKV. It is interesting to note that despite the small changes in the protein sequence due to the high sequence identity among the studied strains, the electrostatic properties are strongly impacted by the pH which also impact on their biomolecular interactions with partners and, consequently, the molecular viral biology. African and Asian strains are distinguishable. Exploring the interfaces used by NS1 to self-associate in different oligomeric states, and to interact with membranes and the antibody, we could map the strategy used by the ZIKV during its evolutionary process. This indicates possible molecular mechanisms that can explain the different immunological response. By the comparison with the known antibody structure available for the West Nile virus, we demonstrated that the antibody would have difficulties to neutralize the NS1 from the Brazilian strain. The present study also opens up perspectives to computationally design high specificity antibodies.

Keywords: zika, biomolecular interactions, electrostatic interactions, molecular mechanisms

Procedia PDF Downloads 129

Authors: Jaroslav Krutil, František Pochylý, Simona Fialová, Vladimír Habán

Abstract:

A mathematical model of the additional effects of the liquid in the hydrodynamic gap is presented in the paper. An in-compressible viscous fluid is considered. Based on computational modeling are determined the matrices of mass, stiffness and damping. The mathematical model is experimentally verified.

Keywords: computational modeling, mathematical model, hydrodynamic gap, matrices of mass, stiffness and damping

Procedia PDF Downloads 552

Authors: Oke Oktavianty, Tadayuki Kyoutani, Shigeyuki Haruyama, Junji Kaneko, Ken Kaminishi

Abstract:

Modelica has many advantages and it is very useful in modeling and simulation especially for the multi-domain with a complex technical system. However, the big obstacle for a beginner is to understand the basic concept and to build a new system model for a real system. In order to understand how to solve the simple circuit model by hand translation and to get a better understanding of how modelica works, we provide a detailed explanation about solver ordering system in horizontal and vertical sorting and make some proposals for improvement. In this study, some difficulties in using modelica software with the original concept and the comparison with Finite Element Method (FEM) approach is discussed. We also present our textual modeling approach using FEM concept for acausal and causal model construction. Furthermore, simulation results are provided that demonstrate the comparison between using textual modeling with original coding in modelica and FEM concept.

Keywords: FEM, a causal model, modelica, horizontal and vertical sorting

Procedia PDF Downloads 303

Authors: Azher Jameel, Ghulam Ashraf Harmain

Abstract:

In the recent years, the enriched techniques like the extended finite element method, the element free Galerkin method, and the Coupled finite element-element free Galerkin method have found wide application in modeling different types of discontinuities produced by cracks, contact surfaces, and bi-material interfaces. The extended finite element method faces severe mesh distortion issues while modeling large deformation problems. The element free Galerkin method does not have mesh distortion issues, but it is computationally more demanding than the finite element method. The coupled FE-EFGM proves to be an efficient numerical tool for modeling large deformation problems as it exploits the advantages of both FEM and EFGM. The present paper employs the coupled FE-EFGM to model large elastoplastic deformations in bi-material engineering components. The large deformation occurring in the domain has been modeled by using the total Lagrangian approach. The non-linear elastoplastic behavior of the material has been represented by the Ramberg-Osgood model. The elastic predictor-plastic corrector algorithms are used for the evaluation stresses during large deformation. Finally, several numerical problems are solved by the coupled FE-EFGM to illustrate its applicability, efficiency and accuracy in modeling large elastoplastic deformations in bi-material samples. The results obtained by the proposed technique are compared with the results obtained by XFEM and EFGM. A remarkable agreement was observed between the results obtained by the three techniques.

Keywords: XFEM, EFGM, coupled FE-EFGM, level sets, large deformation

Procedia PDF Downloads 444

Authors: Fadi Eleiwi, Taous Meriem Laleg-Kirati

Abstract:

This paper presents a complete dynamic modeling of a membrane distillation process. The model contains two consistent dynamic models. A 2D advection-diffusion equation for modeling the whole process and a modified heat equation for modeling the membrane itself. The complete model describes the temperature diffusion phenomenon across the feed, membrane, permeate containers and boundary layers of the membrane. It gives an online and complete temperature profile for each point in the domain. It explains heat conduction and convection mechanisms that take place inside the process in terms of mathematical parameters, and justify process behavior during transient and steady state phases. The process is monitored for any sudden change in the performance at any instance of time. In addition, it assists maintaining production rates as desired, and gives recommendations during membrane fabrication stages. System performance and parameters can be optimized and controlled using this complete dynamic model. Evolution of membrane boundary temperature with time, vapor mass transfer along the process, and temperature difference between membrane boundary layers are depicted and included. Simulations were performed over the complete model with real membrane specifications. The plots show consistency between 2D advection-diffusion model and the expected behavior of the systems as well as literature. Evolution of heat inside the membrane starting from transient response till reaching steady state response for fixed and varying times is illustrated.

Keywords: membrane distillation, dynamical modeling, advection-diffusion equation, thermal equilibrium, heat equation

Procedia PDF Downloads 267

Authors: Pouya Kaafi, Gholamreza Ghodrati Amiri

Abstract:

Abnormal loads due to natural events, implementation errors and some other issues can lead to occurrence of progressive collapse in structures. Most of the past researches consist of 2- Dimensional (2D) models of steel frames without consideration of the floor system effects, which reduces the accuracy of the modeling. While employing a 3-Dimensional (3D) model and modeling the concrete slab system for the floors have a crucial role in the progressive collapse evaluation. In this research, a 3D finite element model of a 5-story steel building is modeled by the ABAQUS software once with modeling the slabs, and the next time without considering them. Then, the progressive collapse potential is evaluated. The results of the analyses indicate that the lack of the consideration of the slabs during the analyses, can lead to inaccuracy in assessing the progressive failure potential of the structure.

Keywords: abnormal loads, composite floor system, intermediate steel moment resisting frame system, progressive collapse

Procedia PDF Downloads 454

Authors: Radoslav Stojchevski, Leonid Poretsky, Dimiter Avtanski

Abstract:

Proinflammatory cytokines play an important role in cancer initiation and progression by mediating the intracellular communication between the cancer cells and tumor microenvironment. Increased tumor growth causing reduced oxygen concentration and oxygen pressure commonly result in hypoxia. Mechanistically, hypoxia is characterized by stabilization and nuclear translocation of hypoxia-inducible factor 1 alpha (HIF-1α) followed by propagation of molecular pathway cascade involving multiple downstream targets. Cobalt(II) chloride (CoCl₂) is commonly used to mimic hypoxia in experimental conditions since it directly induces the expression of HIF-1α. The aim of the present study was to investigate the in vitro effects and the molecular mechanisms by which hypoxia regulates the cytokine secretory profile of breast cancer cells. As a model for this study, we used several breast cancer cell lines bearing various molecular characteristics and metastatic potential (MDA-MB-231 (clauding low, ER-/PR-/HER²⁻), MCF-7 (luminal A, ER⁺/PR⁺/HER²⁻), and BT-474 (liminal B, ER⁺/PR⁺/HER²⁺)). We demonstrated that breast cancer cells secrete numerous cytokines and cytokine ligands, including interleukins, chemokines, and growth factors. Treatment with CoCl₂significantly modulated the breast cancer cells' cytokine expression in a concentration- and time-dependent manner. These effects were mediated via activation of several signaling pathways (JNK/SAPK1, NF-κB, STAT5A/B, and Erk/MAPK1/2). Taken together, the present data define some of the molecular mechanisms by which hypoxia affects the breast cancer cells' cytokine secretory profile, thus contributing to the development of novel therapies for metastatic breast cancer.

Keywords: breast cancer, cytokines, cobalt(II) chloride (CoCl₂), hypoxia

Procedia PDF Downloads 205

Authors: Azza T. Tahera, Eman M. Ahmeda, Nadia A. Khalila, Yassin M. Nissanb

Abstract:

New 3-(pyridin-4-yl)-[1,2,4] triazolo [4,3-b] pyridazine derivatives 2a-i, 4a,b and 6a,b were designed, synthesized and evaluated as cytotoxic agents. All compounds were investigated for their in vitro cytotoxicity at a single dose 10-5M concentration towards 60 cancer cell lines according to USA NCI protocol. The preliminary screening results showed that the majority of tested compounds exhibited remarkable activity against SR (leukemia) cell panel. Molecular docking for all synthesized compounds was performed on the active site of c-Met kinase. The most active compounds, 2f and 4a were further evaluated at a seven dose level screening and their IC50 as a c-Met kinase inhibitors were determined in vitro.

Keywords: triazolopyridazines, pyridazines, cytotoxic activity, cell panel

Procedia PDF Downloads 528

Authors: Pyar S. Jassal, Sonal Gupta, Neema Chand, Rajni Johar

Abstract:

In present study, Low molecular weight chitosan naoparticles (LMWCNP) were synthesized by using low molecular weight chitosan (LMWC) and sodium tripolyphosphate for the adsorption of anthraquinone dyes from waste water. The ionic-gel technique was used for this purpose. Size of nanoparticles was determined by “Scherrer equation”. The absorbance was carried out with UV-visible spectrophotometer for Acid Green 25 (AG25) and Reactive Blue 4 (RB4) dyes solutions at λmax 644 and λmax 598 nm respectively. The removal of dyes was dependent on the pH and the optimum adsorption was between pH 2 to 9. The extraction of dyes was linearly dependent on temperature. The equilibrium parameters, RL was calculated by using the Langmuir isotherm and shows that adsorption of dyes is favorable on the LMWCNP. The XRD images of LMWC show a crystalline nature whereas LMWCNP is amorphous one. The thermo gravimetric analysis (TGA) shows that LMWCNP thermally more stable than LMWC. As the contact time increases, percentage removal of Acid Green 25 and Reactive Blue 4 dyes also increases. TEM images reveal the size of the LMWCNP were in the range of 45-50 nm. The capacity of AG25 dye on LMWC was 5.23 mg/g, it compared with LMWCNP capacity which was 6.83 mg/g respectively. The capacity of RB4 dye on LMWC was 2.30 mg/g and 2.34 mg/g was on LMWCNP.

Keywords: low molecular weight chitosan nanoparticles, anthraquinone dye, removal efficiency, adsorption isotherm

Procedia PDF Downloads 131

Authors: Sudhir Kumar Sharma, Ramesh Jagannathan

Abstract:

The interaction of organic and inorganic matrices of biological origin resulting in self-assembled structures with unique properties is well established. The development of such self-assembled nanostructures by synthetic and bio-inspired techniques is an established field of active research. Among bio-materials, nacre, a laminar stack of calcium carbonate nanosheets, which are interleaved with organic material, has long been focused research due to its unique mechanical properties. In this paper, we present the development of nacre-like lamellar structures made up of calcium carbonate via a wet chemical route. We used the binding affinity of carboxylate anions and calcium cations using poly (acrylic) acid (PAA) to lead CaCO₃ crystallization. In these experiments, we selected calcium acetate as the precursor molecule along with PAA (Mw ~ 8000 Da). We found that Ca⁺²/COO⁻ ratio provided a tunable control for the morphology and growth of CaCO₃ nanostructures. Drop casting one such formulation on a silicon substrate followed by calcination resulted in co-planner, molecular sheets of CaCO₃, separated by a spacer layer of carbon. The scope of our process could be expanded to produce unit cell thick molecular sheets of other important inorganic materials.

Keywords: self-assembled structures, bio-inspired materials, calcium carbonate, wet chemical route

Procedia PDF Downloads 132