Search results for: molecular modeling

Authors: K. D. Sharma, M. Parida, S. S. Jain, Anju Saini, V. K. Katiyar

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Air quality models form one of the most important components of an urban air quality management plan. Various statistical modeling techniques (regression, multiple regression and time series analysis) have been used to predict air pollution concentrations in the urban environment. These models calculate pollution concentrations due to observed traffic, meteorological and pollution data after an appropriate relationship has been obtained empirically between these parameters. Artificial neural network (ANN) is increasingly used as an alternative tool for modeling the pollutants from vehicular traffic particularly in urban areas. In the present paper, an attempt has been made to model traffic air pollution, specifically CO concentration using neural networks. In case of CO concentration, two scenarios were considered. First, with only classified traffic volume input and the second with both classified traffic volume and meteorological variables. The results showed that CO concentration can be predicted with good accuracy using artificial neural network (ANN).

Keywords: air quality management, artificial neural network, meteorological variables, statistical modeling

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Authors: Noureddine Benharkat, Abdelkader Chouaih, Nourdine Boukabcha

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A thiourea derivative compound was synthesized and subjected to structural analysis using single-crystal X-ray diffraction (XRD). The crystallographic data unveiled its crystallization in the P21/c space group within the monoclinic system. Examination of the dihedral angles indicated a notable non-planar structure. To support and interpret these resulats, density functional theory (DFT) calculations were conducted utilizing the B3LYP functional along with a 6–311 G (d, p) basis set. Additionally, to assess the contribution of intermolecular interactions, Hirshfeld surface analysis and 2D fingerprint plots were employed. Various types of interactions, whether weak intramolecular or intermolecular, within a molecule can significantly impact its stability. The distinctive signature of non-covalent interactions can be detected solely through electron density analysis. The NCI-RDG analysis was employed to investigate both repulsive and attractive van der Waals interactions while also calculating the energies associated with intermolecular interactions and their characteristics. Additionally, a molecular docking study was studied to explain the structure-activity relationship, revealing that the title compound exhibited an affinity energy of -6.8 kcal/mol when docked with B-DNA (1BNA).

Keywords: computational chemistry, density functional theory, crystallography, molecular docking, molecular structure, powder x-ray diffraction, single crystal x-ray diffraction

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Authors: Sumit Sharma, Rakesh Chandra, Pramod Kumar, Navin Kumar

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Molecular dynamics (MD) simulation has been used to study the effect of carbon nanofiber (CNF) volume fraction (Vf) and aspect ratio (l/d) on mechanical properties of CNF reinforced polypropylene (PP) composites. Materials Studio 5.5 has been used as a tool for finding the modulus and damping in composites. CNF composition in PP was varied by volume from 0 to 16%. Aspect ratio of CNF was varied from l/d=5 to l/d=100. To the best of the knowledge of the authors, till date there is no study, either experimental or analytical, which predict damping for CNF-PP composites at the nanoscale. Hence, this will be a valuable addition in the area of nanocomposites. Results show that with only 2% addition by volume of CNF in PP, E11 increases 748%. Increase in E22 is very less in comparison to the increase in E11. With increase in CNF aspect ratio (l/d) till l/d=60, the longitudinal loss factor (η11) decreases rapidly. Results of this study have been compared with those available in literature.

Keywords: carbon nanofiber, elasticity, mechanical properties, molecular dynamics

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Authors: Nabila Mohamed, Santiago Aparicio, Bahman Tohidi, Mert Atilhan

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Qatar's one of the biggest problem in processing its natural resource, which is natural gas, is the often occurring blockage in the pipelines caused due to uncontrolled gas hydrate formation in the pipelines. Several millions of dollars are being spent at the process site to dehydrate the blockage safely by using chemical inhibitors. We aim to establish national database, which addresses the physical conditions that promotes Qatari natural gas to form gas hydrates in the pipelines. Moreover, we aim to design and test novel hydrate inhibitors that are suitable for Qatari natural gas and its processing facilities. From these perspectives we are aiming to provide more effective and sustainable reservoir utilization and processing of Qatari natural gas. In this work, we present the initial findings of a QNRF funded project, which deals with the natural gas hydrate formation characteristics of Qatari type gas in both experimental (PVTx) and computational (molecular simulations) methods. We present the data from the two fully automated apparatus: a gas hydrate autoclave and a rocking cell. Hydrate equilibrium curves including growth/dissociation conditions for multi-component systems for several gas mixtures that represent Qatari type natural gas with and without the presence of well known kinetic and thermodynamic hydrate inhibitors. Ionic liquids were designed and used for testing their inhibition performance and their DFT and molecular modeling simulation results were also obtained and compared with the experimental results. Results showed significant performance of ionic liquids with up to 0.5 % in volume with up to 2 to 4 0C inhibition at high pressures.

Keywords: gas hydrates, natural gas, ionic liquids, inhibition, thermodynamic inhibitors, kinetic inhibitors

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Authors: Reza Yadollahi, Arash Hejazi, Dante Savasta

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Building Information Modeling (BIM) is growing so fast in construction projects around the world. Considering BIM's weaknesses in implementing existing heritage and historical buildings, it is critical to facilitate BIM application for such structures. One of the pieces of information to build a model in BIM is to import material and its characteristics. Material library is essential to speed up the entry of project information. To save time and prevent cost overrun, a BIM object material library should be provided. However, historical buildings' lack of information and documents is typically a challenge in renovation and retrofitting projects. Due to the lack of case documents for historic buildings, importing data is a time-consuming task, which can be improved by creating BIM libraries. Based on previous research, this paper reviews the complexities and challenges in BIM modeling for heritage, historic, and architectural buildings. Through identifying the strengths and weaknesses of the standard BIM systems, recommendations are provided to enhance the modeling platform.

Keywords: building Information modeling, historic, heritage buildings, material library

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Authors: Alya Harichane, Abderraouf Achour, Abdelbaki Benmounah

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The main difficulty encountered in the formulation of high-performance concrete (HPC) consists in choosing the most efficient cement-superplasticizer pair allowing to obtain maximum water reduction, good workability of the concrete in the fresh state, and very good mechanical resistance in the hardened state. The aim of this work is to test the efficiency of three polycarboxylate ether-based superplasticizers (PCE) marketed in Algeria with CEMI 52.5 R cement and to study the effect of chemical structure of PCE on zeta potential, rheological and mechanical properties of cement pastes. The property of the polymers in cement was tested by a Malvern Zetasizer 2000 apparatus and VT 550 viscometer. Results showed that the zeta potential and its rheological properties are related to the molecular weight and the density carboxylic of PCE. The PCE with a moderate molecular weight and the highest carboxylic groups had the best dispersion (high value of zeta potential) and lowest viscosity. The effect of the chemical structure of PCEs on mechanical properties is evaluated by the formulation of cement mortar with these PCEs. The result shows that there is a correlation between the zeta potential of polymer and the compressive strength of cement paste.

Keywords: molecular weight, polycarboxylate-ether superplasticizer, rheology, zeta potential

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Authors: Oumaima Lahmar

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This paper aims to define a structured topography for finance researchers seeking to navigate the body of knowledge in their extrapolation of finance phenomena. To make sense of the body of knowledge in finance, a probabilistic topic modeling approach is applied on 6000 abstracts of academic articles published in three top journals in finance between 1976 and 2020. This approach combines both machine learning techniques and natural language processing to statistically identify the conjunctions between research articles and their shared topics described each by relevant keywords. The topic modeling analysis reveals 35 coherent topics that can well depict finance literature and provide a comprehensive structure for the ongoing research themes. Comparing the extracted topics to the Journal of Economic Literature (JEL) classification system, a significant similarity was highlighted between the characterizing keywords. On the other hand, we identify other topics that do not match the JEL classification despite being relevant in the finance literature.

Keywords: finance literature, textual analysis, topic modeling, perplexity

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Authors: Chaudhari S. G., Saxena, S.

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We systematically and quantitatively investigated the effect of glucose as a model of natural molecular crowding agent on the structure and thermodynamics of Watson-Crick base paired three duplexes (named as D1, D2 and D3) of different base compositions and lengths. Structural analyses demonstrated that duplexes (D1 and D2) folded into B-form with different cations in the absence and presence of glucose while duplex (D3) folded into mixed A and B-form. Moreover, we demonstrated that the duplex was more stable in the absence of glucose, and marginally destabilized in its presence because glucose act as a weak structure breaker on the tetrahedral network of water. In the absence of glucose, the values of ΔG°25 for duplex (D1) were -13.56, -13.76, -12.46, and -12.36 kcal/mol, for duplex (D2) were -13.64, -12.93, -12.86, and -12.30 kcal/mol, for duplex (D3) were -10.05, -11.76, -9.91, -9.70 kcal/mol in the presence of Na+, K+, Na+ + Mg++ and K+ + Mg++ respectively. At high concentration of glucose (1:10000), there was increase in ΔG°25 for duplex (D1) -12.47, -12.37, -11.96, -11.55 kcal/mol, for duplex (D2) -12.37, -11.47, -11.98, -11.01 kcal/mol and for duplex (D3) -8.47, -9.17, -9.16, -8.66 kcal/mol. Our results provide the information that structure and stability of DNA duplex depends on the structure of molecular crowding agent present in its close vicinity. In this study, I have taken the hydration of simple sugar as an essential model for understanding interactions between hydrophilic groups and interfacial water molecules and its effect on hydrogen bonded DNA duplexes. On the basis of these relatively simple building blocks I hope to gain some insights for understanding more generally the properties of sugar–water–salt systems with DNA duplexes.

Keywords: natural molecular crowding, DNA Duplex, structure of DNA, bioengineering and life sciences

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Authors: Selahattin Gultekin

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Today, in engineering departments, mathematics courses such as calculus, linear algebra and differential equations are generally taught by mathematicians. Therefore, during mathematicians’ classroom teaching there are few or no applications of the concepts to real world problems at all. Most of the times, students do not know whether the concepts or rules taught in these courses will be used extensively in their majors or not. This situation holds true of for all engineering and science disciplines. The general trend toward these mathematic courses is not good. The real-life application of mathematics will be appreciated by students when mathematical modeling of real-world problems are tackled. So, students do not like abstract mathematics, rather they prefer a solid application of the concepts to our daily life problems. The author highly recommends that mathematical modeling is to be taught starting in high schools all over the world In this paper, some mathematical concepts such as limit, derivative, integral, Taylor Series, differential equations and mean-value-theorem are chosen and their applications with graphical representations to real problems are emphasized.

Keywords: applied mathematics, engineering mathematics, mathematical concepts, mathematical modeling

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Authors: M. Bassoui, M. Ferfra, M. Chrayagne

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This paper presents a qualitative modeling for the nonlinear B-H curve of the saturable magnetic materials for a transformer with shunts used in the power supply for the magnetron. This power supply is composed of a single phase leakage flux transformer supplying a cell composed of a capacitor and a diode, which double the voltage and stabilize the current, and a single magnetron at the output of the cell. A procedure consisting of a fuzzy clustering method and a rule processing algorithm is then employed for processing the constructed fuzzy modeling rules to extract the qualitative properties of the curve.

Keywords: B(H) curve, fuzzy clustering, magnetron, power supply

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Authors: M. Kiran Reddy, K. Sreenivasa Rao

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The conventional Hidden Markov Model (HMM)-based speech synthesis system (HTS) uses only a pulse excitation model, which significantly differs from natural excitation signal. Hence, buzziness can be perceived in the speech generated using HTS. This paper proposes an efficient excitation modeling method that can significantly reduce the buzziness, and improve the quality of HMM-based speech synthesis. The proposed approach models the pitch-synchronous residual frames extracted from the residual excitation signal. Each pitch synchronous residual frame is parameterized using 30 wavelet coefficients. These 30 wavelet coefficients are found to accurately capture the perceptually important information present in the residual waveform. In synthesis phase, the residual frames are reconstructed from the generated wavelet coefficients and are pitch-synchronously overlap-added to generate the excitation signal. The proposed excitation modeling method is integrated into HMM-based speech synthesis system. Evaluation results indicate that the speech synthesized by the proposed excitation model is significantly better than the speech generated using state-of-the-art excitation modeling methods.

Keywords: excitation modeling, hidden Markov models, pitch-synchronous frames, speech synthesis, wavelet coefficients

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Authors: Ahmed Elsayed Ahmed, Ashraf Hafez, A. N. Ouda, Hossam Eldin Hussein Ahmed, Hala Mohamed ABD-Elkader

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Unmanned Aircraft Systems (UAS) are playing increasingly prominent roles in defense programs and defense strategies around the world. Technology advancements have enabled the development of it to do many excellent jobs as reconnaissance, surveillance, battle fighters, and communications relays. Simulating a small unmanned aerial vehicle (SUAV) dynamics and analyzing its behavior at the preflight stage is too important and more efficient. The first step in the UAV design is the mathematical modeling of the nonlinear equations of motion. In this paper, a survey with a standard method to obtain the full non-linear equations of motion is utilized,and then the linearization of the equations according to a steady state flight condition (trimming) is derived. This modeling technique is applied to an Ultrastick-25e fixed wing UAV to obtain the valued linear longitudinal and lateral models. At the end, the model is checked by matching between the behavior of the states of the non-linear UAV and the resulted linear model with doublet at the control surfaces.

Keywords: UAV, equations of motion, modeling, linearization

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Authors: Gionata Carmignani, Mario G. C. A. Cimino, Franco Failli

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Business Processes (BPs) are the key instrument to understand how companies operate at an organizational level, taking an as-is view of the workflow, and how to address their issues by identifying a to-be model. In last year’s, the BP Model and Notation (BPMN) has become a de-facto standard for modeling processes. However, this standard does not incorporate explicitly the Problem-Solving (PS) knowledge in the Process Modeling (PM) results. Thus, such knowledge cannot be shared or reused. To narrow this gap is today a challenging research area. In this paper we present a framework able to capture the PS knowledge and to improve a workflow. This framework extends the BPMN specification by incorporating new general-purpose elements. A pilot scenario is also presented and discussed.

Keywords: business process management, BPMN, problem solving, process mapping

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Authors: Hyery Kang, Dong-Yeun Koh, Yun-Ho Ahn, Huen Lee

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Terahertz time-domain spectroscopy (THz-TDS) was used to observe the THF clathrate hydrate system with dosage of polyvinylpyrrolidone (PVP) with three different average molecular weights (10,000 g/mol, 40,000 g/mol, 360,000 g/mol). Distinct footprints of phase transition in the THz region (0.4 - 2.2 THz) were analyzed and absorption coefficients and complex refractive indices are obtained and compared in the temperature range of 253 K to 288 K. Along with the optical properties, ring breathing and stretching modes for different molecular weights of PVP in THF hydrate are analyzed by Raman spectroscopy.

Keywords: clathrate hydrate, terahertz, polyvinylpyrrolidone (PVP), THz-TDS, inhibitor

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Authors: Gary Miller, Andriy Didenko, David Allison

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The boundary of a region in the plane shrinks according to its curvature. A simple algorithm based upon this motion by curvature performed by a spreadsheet simulates the evaporation/dissipation behavior of oil spill boundaries.

Keywords: mathematical modeling, oil, evaporation, dissipation, boundary

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Authors: Masoud Sheidaei, Mohammad-Reza Kordasti, Fahimeh Koohdar

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Calotropis procera (Aiton) W.T.Aiton, (Apocynaceae), is an economically and medicinally important plant species which is an evergreen, perennial shrub growing in arid and semi-arid climates, and can tolerate very low annual rainfall (150 mm) and a dry season. The plant can also tolerate temperature ran off 20 to30°C and is not frost tolerant. This plant species prefers free-draining sandy soils but can grow also in alkaline and saline soils.It is found at a range of altitudes from exposed coastal sites to medium elevations up to 1300 m. Due to morpho-physiological adaptations of C. procera and its ability to tolerate various abiotic stresses. This taxa can compete with desirable pasture species and forms dense thickets that interfere with stock management, particularly mustering activities. Caloteropis procera grows only in southern part of Iran where in comprises a limited number of geographical populations. We used different population genetics and r landscape analysis to produce data on geographical populations of C. procera based on molecular genetic study using SCoT molecular markers. First, we used spatial principal components (sPCA), as it can analyze data in a reduced space and can be used for co-dominant markers as well as presence / absence data as is the case in SCoT molecular markers. This method also carries out Moran I and Mantel tests to reveal spatial autocorrelation and test for the occurrence of Isolation by distance (IBD). We also performed Random Forest analysis to identify the importance of spatial and geographical variables on genetic diversity. Moreover, we used both RDA (Redundency analysis), and LFMM (Latent factor mixed model), to identify the genetic loci significantly associated with geographical variables. A niche modellng analysis was carried our to predict present potential area for distribution of these plants and also the area present by the year 2050. The results obtained will be discussed in this paper.

Keywords: population genetics, landscape genetic, Calotreropis procera, niche modeling, SCoT markers

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Authors: R. Pilafkan, M. Kaffash Irzarahimi, S. F. Asbaghian Namin

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The biaxial buckling behavior of single-layered graphene sheets (SLGSs) is studied in the present work. To consider the size-effects in the analysis, Eringen’s nonlocal elasticity equations are incorporated into classical plate theory (CLPT). A Generalized Differential Quadrature Method (GDQM) approach is utilized and numerical solutions for the critical buckling loads are obtained. Then, molecular dynamics (MD) simulations are performed for a series of zigzag SLGSs with different side-lengths and with various boundary conditions, the results of which are matched with those obtained by the nonlocal plate model to numerical the appropriate values of nonlocal parameter relevant to each type of boundary conditions.

Keywords: biaxial buckling, single-layered graphene sheets, nonlocal elasticity, molecular dynamics simulation, classical plate theory

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Authors: Pierce Radecki, Pulkit Malik, Bharath Ramaswamy, Ben Shapiro

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The ability to effectively design and test magnetic nanoparticles for controlled movement has been an elusive goal in the design of these particles. Magnetic nanoparticles of various characteristics have been created for use towards therapeutic effects, however the challenge of designing for controlled movement remains unmet. A step towards design in this aspect is a first principles model that captures and predicts the behaviors of particles in a magnetic field. The model is governed by four forces acting on the particles, the magnetic gradient, the dipole-dipole forces, the steric forces, and the viscous drag force. The particles are multi-core or single core, and incorporate a preferred magnetization axis. Particles exhibit behaviors, such as chaining, in simulations that are similar to those witnessed through experimentation. Currently, experimental results are being compared to the modeling results for verification of the model, through the analysis of chaining behaviors. This modeling system will be used in designing magnetic nanoparticles for specific chaining and movement behaviors.

Keywords: controlled movement, modeling, magnetic nanoparticles, nanoparticle design

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Authors: Artem Sedov, Aigerim Uyzbayeva, Valeriya Tyo

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The presented article is showing results of dynamic modeling with Mathlab software of optimal automatic room climate control system for two experimental houses in Astana, one of which has circle plan and the other one has square plan. These results are showing that building geometry doesn't influence on climate system PID-controls configuring. This confirms theoretical implication that optimal automatic climate control system parameters configuring should depend on building's internal space volume, envelope heat transfer, number of people inside, supply ventilation air flow and outdoor temperature.

Keywords: climate control system, climate physics, dome-like building, mathematical modeling

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Authors: Nassima Sotehi

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This article presents experimental and numerical results concerning the thermal properties of the porous materials used as heat insulator in the buildings sector. Initially, the thermal conductivity of three types of studied walls (classic concrete, concrete with cork aggregate and polystyrene concrete) was measured in experiments by the method of the boxes. Then a numerical modeling of the heat and mass transfers which occur within porous materials was applied to these walls. This work shows the influence of the presence of water in building materials on their thermophysical properties, as well as influence of the nature of materials and dosage of fibers introduced within these materials on the thermal and mass transfers.

Keywords: modeling, porous media, thermal materials, thermal properties

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Authors: Mahdi Golriz

Abstract:

The aim of this work is to estimate the change in molecular structure of linear low-density polyethylene (LLDPE) during peroxide modification can be detected by a simple rheological method. For this purpose a commercial grade LLDPE (Exxon MobileTM LL4004EL) was reacted with different doses of dicumyl peroxide (DCP). The samples were analyzed by size-exclusion chromatography coupled with a light scattering detector. The dynamic shear oscillatory measurements showed a deviation of the δ-׀G ׀٭curve from that of the linear LLDPE, which can be attributed to the presence of long-chain branching (LCB). By the use of a simple rheological method that utilizes melt rheology, transformations in molecular architecture induced on an originally linear low density polyethylene during the early stages of reactive modification were indicated. Reasonable and consistent estimates are obtained, concerning the degree of LCB, the volume fraction of the various molecular species produced in peroxide modification of LLDPE.

Keywords: linear low-density polyethylene, peroxide modification, long-chain branching, rheological method

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Authors: N. Ibrahim-Rassoul, A. Kessi, E. K. Si-Ahmed, N. Djilali, J. Legrand

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The static and dynamic formation of liquid water bridges is analyzed using a combination of visualization experiments in a microchannel with a mathematical model. This paper presents experimental and theoretical findings of water plug/capillary bridge formation in a 250 μm squared microchannel. The approach combines mathematical and numerical modeling with experimental visualization and measurements. The generality of the model is also illustrated for flow conditions encountered in manipulation of polymeric materials and formation of liquid bridges between patterned surfaces. The predictions of the model agree favorably the observations as well as with the experimental recordings.

Keywords: green energy, mathematical modeling, fuel cell, water plug, gas diffusion layer, surface of revolution

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Authors: Benaliouche Hana, Abdessemed Djamal, Meniai Abdessalem, Lesage Geoffroy, Heran Marc

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This paper presents a dynamic mathematical model of activated sludge which is able to predict the formation and degradation kinetics of SMP (Soluble microbial products) in membrane bioreactor systems. The model is based on a calibrated version of ASM1 with the theory of production and degradation of SMP. The model was calibrated on the experimental data from MBR (Mathematical modeling Membrane bioreactor) pilot plant. Analytical expressions have been developed, describing the concentrations of the main state variables present in the sludge matrix, with the inclusion of only six additional linear differential equations. The objective is to present a new dynamic mathematical model of activated sludge capable of predicting the formation and degradation kinetics of SMP (UAP and BAP) from the submerged membrane bioreactor (BRMI), operating at low organic load (C / N = 3.5), for two sludge retention times (SRT) fixed at 40 days and 60 days, to study their impact on membrane fouling, The modeling study was carried out under the steady-state condition. Analytical expressions were then validated by comparing their results with those obtained by simulations using GPS-X-Hydromantis software. These equations made it possible, by means of modeling approaches (ASM1), to identify the operating and kinetic parameters and help to predict membrane fouling.

Keywords: Activated Sludge Model No. 1 (ASM1), mathematical modeling membrane bioreactor, soluble microbial products, UAP, BAP, Modeling SMP, MBR, heterotrophic biomass

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Authors: Soraya Abtouche, Zeyneb Ghoualem, Syrine Daoudi, Lina Ouldmohamed, Xavier Assfeld

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This work reports density functional theory calculations of the optimized geometries, molecular reactivity, energy gap,and thermodynamic properties of the free base (H2P) and their Zn (II) metallated (ZnP), bearing one, two, or three carboxylic acid groups using the hybrid functional B3LYP, Cam-B3lYP, wb97xd with 6-31G(d,p) basis sets. When donating groups are attached to the molecular dye, the bond lengths are slightly decreased, which is important for the easy transfer of an electron from donating to the accepting group. For all dyes, the highest occupied molecular orbital/lowest occupied molecular orbital analysis results in positive outcomes upon electron injection to the semiconductor and subsequent dye regeneration by the electrolyte. The ionization potential increases with increasing conjugation; therefore, the compound dye attached to one carboxylic acid group has the highest ionization potential. The results show higher efficiencies of those sensitized with ZnP. These results have been explained, taking into account the electronic character of the metal ion, which acts as a mediator in the injection step, and, on the other hand, considering the number of anchoring groups to which it binds to the surface of TiO2.

Keywords: DSSC, porphyrin, TD-DFT, electronic properties, donor-acceptor groups

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Authors: Roham Rafiee, Hadi Hesamsadat

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In this study, a parametric finite element modeling is developed to analyze failure modes of FRP pipes subjected to internal pressure. First-ply failure pressure and functional failure pressure was determined by a progressive damage modeling and then it is validated using experimental observations. The influence of both winding angle and fiber volume fraction is studied on the functional failure of FRP pipes and it corresponding pressure. It is observed that despite the fact that increasing fiber volume fraction will enhance the mechanical properties, it will be resulted in lower values for functional failure pressure. This shortcoming can be compensated by modifying the winding angle in angle plies of pipe wall structure.

Keywords: composite pipe, functional failure, progressive modeling, winding angle

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Authors: Mohamed Moussaoui, Mouna Baassi, Soukayna Baammi, Hatim Soufi, Mohammed Salah, Rachid Daoud, Achraf EL Allali, Mohammed Elalaoui Belghiti, Said Belaaouad

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The present study aims to investigate the quantitative structure-activity relationship (QSAR) of a series of Thiazole derivatives reported as anticancer agents (hepatocellular carcinoma), using principally the electronic descriptors calculated by the density functional theory (DFT) method and by applying the multiple linear regression method. The developed model showed good statistical parameters (R²= 0.725, R²ₐ𝒹ⱼ= 0.653, MSE = 0.060, R²ₜₑₛₜ= 0.827, Q²𝒸ᵥ = 0.536). The energy of the highest occupied molecular orbital (EHOMO) orbital, electronic energy (TE), shape coefficient (I), number of rotatable bonds (NROT), and index of refraction (n) were revealed to be the main descriptors influencing the anti-cancer activity. Additional Thiazole derivatives were then designed and their activities and pharmacokinetic properties were predicted using the validated QSAR model. These designed molecules underwent evaluation through molecular docking (MD) and molecular dynamic (MD) simulations, with binding affinity calculated using the MMPBSA script according to a 100 ns simulation trajectory. This process aimed to study both their affinity and stability towards Cyclin-Dependent Kinase 2 (CDK2), a target protein for cancer disease treatment. The research concluded by identifying four CDK2 inhibitors - A1, A3, A5, and A6 - displaying satisfactory pharmacokinetic properties. MDs results indicated that the designed compound A5 remained stable in the active center of the CDK2 protein, suggesting its potential as an effective inhibitor for the treatment of hepatocellular carcinoma. The findings of this study could contribute significantly to the development of effective CDK2 inhibitors.

Keywords: QSAR, ADMET, Thiazole, anticancer, molecular docking, molecular dynamic simulations, MMPBSA calculation

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Authors: Anwar Jarndal

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In this paper, a genetic-neural-network (GNN) based large-signal model for GaN HEMTs is presented along with its parameters extraction procedure. The model is easy to construct and implement in CAD software and requires only DC and S-parameter measurements. An improved decomposition technique is used to model self-heating effect. Two GNN models are constructed to simulate isothermal drain current and power dissipation, respectively. The two model are then composed to simulate the drain current. The modeling procedure was applied to a packaged GaN-on-Si HEMT and the developed model is validated by comparing its large-signal simulation with measured data. A very good agreement between the simulation and measurement is obtained.

Keywords: GaN HEMT, computer-aided design and modeling, neural networks, genetic optimization

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Authors: Mohamed Arbi Khlifi, Badr M. Alshammari

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This paper discusses the general methods to saturation in the steady-state, two axis (d & q) frame models of synchronous machines. In particular, the important role of the magnetic coupling between the d-q axes (cross-magnetizing phenomenon), is demonstrated. For that purpose, distinct methods of saturation modeling of dumper synchronous machine with cross-saturation are identified, and detailed models synthesis in d-q axes. A number of models are given in the final developed form. The procedure and the novel models are verified by a critical application to prove the validity of the method and the equivalence between all developed models is reported. Advantages of some of the models over the existing ones and their applicability are discussed.

Keywords: cross-magnetizing, models synthesis, synchronous machine, saturated modeling, state-space vectors

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Authors: Y. N. Phang, E. F. Loh

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Many researchers have suggested the use of zero inflated Poisson (ZIP) and zero inflated negative binomial (ZINB) models in modeling over-dispersed medical count data with extra variations caused by extra zeros and unobserved heterogeneity. The studies indicate that ZIP and ZINB always provide better fit than using the normal Poisson and negative binomial models in modeling over-dispersed medical count data. In this study, we proposed the use of Zero Inflated Inverse Trinomial (ZIIT), Zero Inflated Poisson Inverse Gaussian (ZIPIG) and zero inflated strict arcsine models in modeling over-dispersed medical count data. These proposed models are not widely used by many researchers especially in the medical field. The results show that these three suggested models can serve as alternative models in modeling over-dispersed medical count data. This is supported by the application of these suggested models to a real life medical data set. Inverse trinomial, Poisson inverse Gaussian, and strict arcsine are discrete distributions with cubic variance function of mean. Therefore, ZIIT, ZIPIG and ZISA are able to accommodate data with excess zeros and very heavy tailed. They are recommended to be used in modeling over-dispersed medical count data when ZIP and ZINB are inadequate.

Keywords: zero inflated, inverse trinomial distribution, Poisson inverse Gaussian distribution, strict arcsine distribution, Pearson’s goodness of fit

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Authors: P. C. Tewari, Rajiv Kumar, Dinesh Khanduja

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This paper discusses the performance modeling and availability analysis of Yarn Dyeing System of a Textile Industry. The Textile Industry is a complex and repairable engineering system. Yarn Dyeing System of Textile Industry consists of five subsystems arranged in series configuration. For performance modeling and analysis of availability, a performance evaluating model has been developed with the help of mathematical formulation based on Markov-Birth-Death Process. The differential equations have been developed on the basis of Probabilistic Approach using a Transition Diagram. These equations have further been solved using normalizing condition in order to develop the steady state availability, a performance measure of the system concerned. The system performance has been further analyzed with the help of decision matrices. These matrices provide various availability levels for different combinations of failure and repair rates for various subsystems. The findings of this paper are, therefore, considered to be useful for the analysis of availability and determination of the best possible maintenance strategies which can be implemented in future to enhance the system performance.

Keywords: performance modeling, markov process, steady state availability, availability analysis

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