Search results for: molecular dynamic simulations

Authors: Hongkui Li, Tongli Lu , Jianwu Zhang

Abstract:

This paper focuses on developing an estimation method of clutch drag torque in wet DCT. The modelling of clutch drag torque is investigated. As the main factor affecting the clutch drag torque, dynamic viscosity of oil is discussed. The paper proposes an estimation method of clutch drag torque based on recursive least squares by utilizing the dynamic equations of gear shifting synchronization process. The results demonstrate that the estimation method has good accuracy and efficiency.

Keywords: clutch drag torque, wet DCT, dynamic viscosity, recursive least squares

Procedia PDF Downloads 315

Authors: Boda Sreenivas, Lyathakula Ravindranath, Kanugula Srishailam, Byru Venkatram Reddy

Abstract:

Extensive research into the optimized structure and molecular properties of 3-Flouro-2-methylbenzoicacid(FMB), 3-Chloro-2-methoxybenzoicacid (CMB), and 3-Bromo-2-methylbenzoicacid (BMB) was carried out using FT-IR, FT-Raman and UV-Visible spectra, as well as theoretically using the DFT approach with B3LYPfunctional in conjunction with 6-311++G(d,p) basis set. The optimized structure was determined by evaluating torsional scans about free rotation bonds. Structure parameters, harmonic vibrational frequencies, potential energy distribution(PED), and infrared and Raman intensities were computed. The computational results from the DFT approach, such asFT-IR, FT-Raman, and UV-Visible spectra, were compared with the experimental results and found good agreement. Observed and calculated frequencies agreed with an rms error of 8.42, 6.60, and 6.95 cm-1 for FMB, CMB, and BMB, respectively. Unambiguous vibrational assignments were made for all fundamentals using PED and eigenvectors. The electronic HOMO-LUMO, H-bonding, and strong conjugative interactions across different molecular entities are discussed using experimental and simulated Ultraviolet-Visible spectra. The title molecules' molecular properties such as dipole moment, mean polarizability, and first-order hyperpolarizability, were calculated to study their non-linear optical (NLO) behavior. The chemical reactivity descriptors and mapped electrostatic surface potential (MESP) were also evaluated. Natural bond orbital (NBO) analysis was used to examine the stability of molecules resulting from hyperconjugative interactions and charge delocalization.

Keywords: ftir/raman spectra, DFT, NLO, homo-lumo, NBO, halogenated benzoic acids

Procedia PDF Downloads 71

Authors: Etienne Bonnaud, David Lindell

Abstract:

Correlations between microstructure, deformation mechanisms, and mechanical properties in additively manufactured 316L steel components have been investigated. Mechanical properties in the vertical direction (building direction) and in the horizontal direction (in plane directions) are markedly different. Vertically built specimens show lower yield stress but higher elongation than their horizontally built counterparts. Microscopic observations by electron back scattered diffraction (EBSD) for both build orientations reveal a strong [110] fiber texture in the build direction but different grain morphologies. These microstructures are used as input in subsequent crystal plasticity numerical simulations to understand their influence on the deformation mechanisms and the mechanical properties. Mean field simulations using a visco plastic self consistent (VPSC) model were carried out first but did not give results consistent with the tensile test experiments. A more detailed full-field model had to be used based on the Visco Plastic Fast Fourier Transform (VPFTT) method. A more accurate microstructure description was then input to the simulation model, where thin vertical regions of smaller grains were also taken into account. It turned out that these small grain clusters were responsible for the discrepancies in yield stress and hardening. Texture and morphology have a strong effect on mechanical properties. The different mechanical behaviors between vertically and horizontally printed specimens could be explained by means of numerical full-field crystal plasticity simulations, and the presence of thin clusters of smaller grains was shown to play a central role in the deformation mechanisms.

Keywords: additive manufacturing, crystal plasticity, full-field simulations, mean-field simulations, texture

Procedia PDF Downloads 68

Authors: F. Rarbi, D. Dzahini, W. Uhring

Abstract:

In this paper, a dynamic and power efficient 8-bit and 100-MSPS Successive Approximation Register (SAR) Analog-to-Digital Converter (ADC) is presented. The circuit uses a non-differential capacitive Digital-to-Analog (DAC) architecture segmented by 2. The prototype is produced in a commercial 65-nm 1P7M CMOS technology with 1.2-V supply voltage. The size of the core ADC is 208.6 x 103.6 µm². The post-layout noise simulation results feature a SNR of 46.9 dB at Nyquist frequency, which means an effective number of bit (ENOB) of 7.5-b. The total power consumption of this SAR ADC is only 1.55 mW at 100-MSPS. It achieves then a figure of merit of 85.6 fJ/step.

Keywords: CMOS analog to digital converter, dynamic comparator, image sensor application, successive approximation register

Procedia PDF Downloads 411

Authors: Cristian F.T. Montenegro, Luís F. N. Lourenço, Maurício B. C. Salles, Renato M. Monaro

Abstract:

More PV systems have been connected to the electrical network each year. As the number of PV systems increases, some issues affecting grid operations have been identified. This paper studied the impacts related to changes in solar irradiance on a distribution/sub-transmission network, considering variations due to moving clouds and daily cycles. Using MATLAB/Simulink software, a solar farm of 30 MWp was built and then implemented to a test network. From simulations, it has been determined that irradiance changes can have a significant impact on the grid by causing voltage fluctuations outside the allowable thresholds. This work discussed some local control strategies and grid reinforcements to mitigate the negative effects of the irradiance changes on the grid.

Keywords: reactive power control, solar irradiance, utility-scale PV systems, voltage fluctuations

Procedia PDF Downloads 453

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

Abstract:

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

Procedia PDF Downloads 283

Authors: Zhuoneng Li, Zeeshan A. Rana, Karl W. Jenkins

Abstract:

In industry, to validate a case, often a multitude of simulation are required and in order to demonstrate confidence in the process where users tend to use a coarser mesh. Therefore, it is imperative to establish the coarsest mesh that could be used while keeping reasonable simulation accuracy. To date, the two most reliable, affordable and broadly used advanced simulations are the hybrid RANS (Reynolds Averaged Navier Stokes)/LES (Large Eddy Simulation) and wall modelled LES. The potentials in these two simulations will still be developed in the next decades mainly because the unaffordable computational cost of a DNS (Direct Numerical Simulation). In the wall modelled LES, the turbulence model is applied as a sub-grid scale model in the most inner layer near the wall. The RANS turbulence models cover the entire boundary layer region in a hybrid RANS/LES (Detached Eddy Simulation) and its variants, therefore, the RANS still has a very important role in the state of art simulations. This research focuses on the turbulence model mesh sensitivity analysis where various turbulence models such as the S-A (Spalart-Allmaras), SSG (Speziale-Sarkar-Gatski), K-Omega transitional SST (Shear Stress Transport), K-kl-Omega, γ-Reθ transitional model, v2f are evaluated within the OpenFOAM. The simulations are conducted on a fully developed turbulent flow over a flat plate where the skin friction coefficient as well as velocity profiles are obtained to compare against experimental values and DNS results. A concrete conclusion is made to clarify the mesh sensitivity for different turbulence models.

Keywords: mesh sensitivity, turbulence models, OpenFOAM, RANS

Procedia PDF Downloads 254

Authors: Sayuri Inoue, Naohiro Nakamura, Tsubasa Hamada

Abstract:

The seismic design method of buildings is classified into two types: static design and dynamic design. The static design is a design method that exerts static force as seismic force and is a relatively simple design method created based on the experience of seismic motion in the past 100 years. At present, static design is used for most of the Japanese buildings. Dynamic design mainly refers to the time history response analysis. It is a comparatively difficult design method that input the earthquake motion assumed in the building model and examine the response. Currently, it is only used for skyscrapers and specific buildings. In the present design standard in Japan, it is good to use either the design method of the static design and the dynamic design in the medium and high-rise buildings. However, when actually designing middle and high-rise buildings by two kinds of design methods, the relatively simple static design method satisfies the criteria, but in the case of a little difficult dynamic design method, the criterion isn't often satisfied. This is because the dynamic design method was built with the intention of designing super high-rise buildings. In short, higher safety is required as compared with general buildings, and criteria become stricter. The authors consider applying the dynamic design method to general buildings designed by the static design method so far. The reason is that application of the dynamic design method is reasonable for buildings that are out of the conventional standard structural form such as emphasizing design. For the purpose, it is important to compare the design results when the criteria of both design methods are arranged side by side. In this study, we performed time history response analysis to medium-rise buildings that were actually designed with allowable stress method. Quantitative comparison between static design and dynamic design was conducted, and characteristics of both design methods were examined.

Keywords: buildings, seismic design, allowable stress design, time history response analysis, Japanese seismic code

Procedia PDF Downloads 152

Authors: G. B. M. Carvalho, V. A. C. Vale, E. T. L. Cöuras Ford

Abstract:

With the aim of increasing the levels of comfort and security structures, the study of dynamic loads on buildings has been one of the focuses in the area of control engineering, civil engineering and architecture. Thus, this work presents a study based on simulation of the dynamics of buildings in the form of portico subjected to wind action, besides presenting an action of passive control, using for this the dynamics of the structure, consequently representing a system appropriated on environmental issues. These control systems are named the dynamic vibration absorbers.

Keywords: dynamic vibration absorber, structure, comfort, safety, wind behavior, structure

Procedia PDF Downloads 400

Authors: M. Dehestani, F. Kamali, M. Klantari Pour, L. Zeidabadi-Nejad

Abstract:

Chemical bonding between polyethylene glycol (PEG) with pharmaceutical proteins called pegylation is one of the most effective methods of improving the pharmacological properties. The covalent attachment of polyethylene glycol (PEG) to proteins will increase their pharmacologic properties. For the formation of a combination of pegylated protein should first be activated PEG and connected to the protein. Interferons(IFNs) are a family of cytokines which show antiviral effects in front of the biological and are responsible for setting safety system. In this study, the nature and properties of the interaction between active positions of IFNs and polyethylene glycol have been investigated using molecular dynamics simulation. The main aspect of this theoretical work focuses on the achievement of valuable data on the reaction pathways of PEG-IFNs and the transition state energy. Our results provide a new perspective on the interactions, chemical properties and reaction pathways between IFNs and PEG.

Keywords: interaction, interferons, molecular dynamics simulation, polyethylene glycol

Procedia PDF Downloads 236

Authors: Jaypee Limueco

Abstract:

This research focused on the impact of Peer Instruction and PhET Simulations on the level of motivation and Physics anxiety of Grade 9 students. Two groups of students were used in the study. The experimental group involved 65 registered students while the control group has 64 registered students. To determine the level of motivation of students in learning physics, the Physics Motivation Questionnaire was administered. On the other hand, to determine the level of Physics anxiety of the students in each group, Physics Anxiety Rating Scale was used. Peer Instruction supplemented with PhET simulations was implemented in the experimental group while the traditional lecture method was used in the control group. Both instruments were again administered after the implementation of the two different teaching approaches. “Wilcoxon Signed Rank test” was used to test the significant difference between pretest and posttest of each group. “Mann Whitney U” was used to test if significant differences exist between each group before and after instruction. Results showed that there is no significant difference between the level of motivation and anxiety of the experimental and control group before the implementation at p<0.05 significance level. It implies that the students have the same level of motivation and physics anxiety before instruction. However, the results of both tests have significant differences between the groups after instruction. It is also found that there is a significant positive change in the responses of the students in the experimental group while no change was evident on the control. The result of the analysis of the Mann Whitney U shows that the change in the attributes of the students is caused by the treatment. Therefore, it is concluded that Peer Instruction and PhET simulation helped in alleviating motivation of students and minimizing their anxiety towards Physics.

Keywords: anxiety, motivation, peer instruction, PhET simulations

Procedia PDF Downloads 348

Authors: B. Moaveni, S. Morovati

Abstract:

In recent years, increasing the usage of railway transportations especially in developing countries caused more attention to control systems railway vehicles. Consequently, designing and implementing the modern control systems to improve the operating performance of trains and locomotives become one of the main concerns of researches. Dynamic braking systems is an important safety system which controls the amount of braking torque generated by traction motors, to keep the adhesion coefficient between the wheel-sets and rail road in optimum bound. Adhesion force has an important role to control the braking distance and prevent the wheels from slipping during the braking process. Cascade control structure is one of the best control methods for the wide range of industrial plants in the presence of disturbances and errors. This paper presents cascade control structure based on two forward simple controllers with two feedback loops to control the slip ratio and braking torque. In this structure, the inner loop controls the angular velocity and the outer loop control the longitudinal velocity of the locomotive that its dynamic is slower than the dynamic of angular velocity. This control structure by controlling the torque of DC traction motors, tries to track the desired velocity profile to access the predefined braking distance and to control the slip ratio. Simulation results are employed to show the effectiveness of the introduced methodology in dynamic braking system.

Keywords: cascade control, dynamic braking system, DC traction motors, slip control

Procedia PDF Downloads 358

Authors: Mumtaz Ipek, Burak Erkayman

Abstract:

Due date is assigned as an input for scheduling problems. At the same time, due date is selected as a decision variable for real time scheduling applications. Correct determination of due dates increases shop floor performance and number of jobs completed on time. This subject has been mentioned widely in the literature. Moreover rules for due date determination have been developed from analytical analysis. When a job arrives to the shop floor, a due date is assigned for delivery. Various due date determination methods are used in the literature. In this study six different due date methods are implemented for a hypothetical dynamic job shop and the performances of the due date methods are compared.

Keywords: scheduling, dynamic job shop, due date assignment, management engineering

Procedia PDF Downloads 547

Authors: A. Kudrev

Abstract:

The duplex Poly(A)-Poly(U) denaturation in an aqueous solutions in mixtures with the tetracationic MeTMPyP4 (Me = 2H, Zn(II); TMPyP4 is 5,10,15,20-tetrakis(N-methylpyridinium-4-yl)porphyrin), was investigated by monitoring the changes in the UV-Vis absorbance spectrum with increasing temperatures from 20°С to 70°С (рН 7.0, I=0.15M). The absorbance data matrices were analyzed with a versatile chemometric procedure that provides the melting profile (distribution of species) and the pure spectrum for each chemical species present along the heating experiment. As revealed by the increase of Tm, the duplex structure was stabilized by these porphyrins. The values of stabilization temperature ΔTm in the presence of these porphyrins are relatively large, 1.2-8.4 °C, indicating that the porphyrins contribute differently in stabilizing the duplex Poly(A)-Poly(U) structure. Remarkable is the fact that the porphyrin TMPyP4 was less effective in the stabilization of the duplex structure than the metalloporphyrin Zn(X)TMPyP4 which suggests that metallization play an important role in porphyrin-RNA binding. Molecular Dynamics Simulations has been used to illustrate melting of the duplex dsRNA bound with a porphyrin molecule.

Keywords: melting, Poly(A)-Poly(U), TMPyP4, Zn(X)TMPyP4

Procedia PDF Downloads 144

Authors: Gülçin Tekin, Fethi Kadıoğlu

Abstract:

In this study, the dynamic analysis of viscoelastic plates with variable thickness is examined. The solutions of dynamic response of viscoelastic thin plates with variable thickness have been obtained by using the functional analysis method in the conjunction with the Gâteaux differential. The four-node serendipity element with four degrees of freedom such as deflection, bending, and twisting moments at each node is used. Additionally, boundary condition terms are included in the functional by using a systematic way. In viscoelastic modeling, Three-parameter Kelvin solid model is employed. The solutions obtained in the Laplace-Carson domain are transformed to the real time domain by using MDOP, Dubner & Abate, and Durbin inverse transform techniques. To test the performance of the proposed mixed finite element formulation, numerical examples are treated.

Keywords: dynamic analysis, inverse laplace transform techniques, mixed finite element formulation, viscoelastic plate with variable thickness

Procedia PDF Downloads 323

Authors: Ge Sun, Monika Trzpis, Robbert J. de Haas, Paul M. A. Broens

Abstract:

Introduction: Dynamic magnetic resonance defecography is frequently used to assess defecation disorders. We aimed to investigate the usefulness of dynamic magnetic resonance defecography for assessing the severity of defecation disorder. Methods: We included patients retrospectively from our tertiary referral hospital who had undergone dynamic magnetic resonance defecography, anorectal manometry, and anal electrical sensitivity tests to assess defecation disorders between 2014 and 2020. The primary outcome was the association between the dynamic magnetic resonance defecography variables and the severity of defecation disorders. We assessed the severity of fecal incontinence and constipation with the Wexner incontinence and Agachan constipation scores. Results: Out of the 32 patients included, 24 completed the defecation questionnaire. During defecation, the M line length at magnetic resonance correlated with the Agachan score (r = 0.45, p = 0.03) and was associated with anal sphincter pressure (r=0.39, p=0.03) just before defecation. During rest and squeezing, the H line length at imaging correlated with the Wexner incontinence score (r=0.49, p=0.01 and r=0.69, p< 0.001, respectively). H line length also correlated positively with the anal electrical sensation threshold during squeezing (r=0.50, p=0.004) and during rest (r= 0.42, p=0.02). Conclusions: The M and H line lengths at dynamic magnetic resonance defecography can be used to assess the severity of constipation and fecal incontinence respectively and reflect anatomic changes of the pelvic floor. However, as these anatomic changes are generally late-stage and irreversible, anal manometry seems a better diagnostic approach to assess early and potentially reversible changes in patients with defecation disorders.

Keywords: defecation disorders, dynamic magnetic resonance defecography, anorectal manometry, anal electrical sensitivity tests, H line, M line

Procedia PDF Downloads 100

Authors: Annarita Zarrillo

Abstract:

This research is part of adaptive architecture, reflecting the evolution that the world of architectural design is going through. Today's architecture is no longer seen as a static system but, conversely, as a dynamic system that changes in response to the environment and the needs of users. One of the major forms of adaptivity is represented by kinetic structures. This study aims to underline the importance of experimentation on physical scale models for the study of dynamic structures and to present the case study of a modular kinetic structure designed through the use of parametric design software and created as a prototype in the laboratories of the Royal Danish Academy in Copenhagen.

Keywords: adaptive architecture, architectural application, kinetic structures, modular prototype

Procedia PDF Downloads 127

Authors: Mahdi Asghari

Abstract:

The cavitation phenomenon is the formation and production of micro-bubbles and eventually the bursting of the micro-bubbles inside the liquid fluid, which results in localized high pressure and temperature, causing physical and chemical fluid changes. This pressure and temperature are predicted to be 2000 atmospheres and 5000 °C, respectively. As a result of small bubbles bursting from this process, temperature and pressure increase momentarily and locally, so that the intensity and magnitude of these temperatures and pressures provide the energy needed to break the molecular bonds of heavy compounds such as fuel oil. In this paper, we study the theory of cavitation and the methods of cavitation production by acoustic and hydrodynamic methods and the necessary mechanical equipment and reactors for industrial application of the hydrodynamic cavitation method to break down the molecular bonds of the fuel oil and convert it into useful and economical products.

Keywords: Cavitation, Hydrodynamic Cavitation, Cavitation Reactor, Fuel Oil

Procedia PDF Downloads 115

Authors: I. Algul, G. Akgun, H. Kurtaran

Abstract:

Dynamic analysis of composite doubly curved panels with variable thickness subjected to different pulse types using Generalized Differential Quadrature method (GDQ) is presented in this study. Panels with variable thickness are used in the construction of aerospace and marine industry. Giving variable thickness to panels can allow the designer to get optimum structural efficiency. For this reason, estimating the response of variable thickness panels is very important to design more reliable structures under dynamic loads. Dynamic equations for composite panels with variable thickness are obtained using virtual work principle. Partial derivatives in the equation of motion are expressed with GDQ and Newmark average acceleration scheme is used for temporal discretization. Several examples are used to highlight the effectiveness of the proposed method. Results are compared with finite element method. Effects of taper ratios, boundary conditions and loading type on the response of composite panel are investigated.

Keywords: differential quadrature method, doubly curved panels, laminated composite materials, small displacement

Procedia PDF Downloads 352

Authors: A. Rezaei, M. Huisman, W. Van Paepegem

Abstract:

Atomic interactions in molecular systems are mainly studied by particle mechanics. Nevertheless, researches have also put on considerable effort to simulate them using continuum methods. In early 2000, simple equivalent finite element models have been developed to study the mechanical properties of carbon nanotubes and graphene in composite materials. Afterward, many researchers have employed similar structural simulation approaches to obtain mechanical properties of nanostructured materials, to simplify interface behavior of fiber-reinforced composites, and to simulate defects in carbon nanotubes or graphene sheets, etc. These structural approaches, however, are limited to small deformations due to complicated local rotational coordinates. This article proposes a method for the finite element simulation of molecular mechanics. For ease in addressing the approach, here it is called Structural Finite Element Molecular Modeling (SFEMM). SFEMM method improves the available structural approaches for large deformations, without using any rotational degrees of freedom. Moreover, the method simulates molecular conformation, which is a big advantage over the previous approaches. Technically, this method uses nonlinear multipoint constraints to simulate kinematics of the atomic multibody interactions. Only truss elements are employed, and the bond potentials are implemented through constitutive material models. Because the equilibrium bond- length, bond angles, and bond-torsion potential energies are intrinsic material parameters, the model is independent of initial strains or stresses. In this paper, the SFEMM method has been implemented in ABAQUS finite element software. The constraints and material behaviors are modeled through two Fortran subroutines. The method is verified for the bond-stretch, bond-angle and bond-torsion of carbon atoms. Furthermore, the capability of the method in the conformation simulation of molecular structures is demonstrated via a case study of a graphene sheet. Briefly, SFEMM builds up a framework that offers more flexible features over the conventional molecular finite element models, serving the structural relaxation modeling and large deformations without incorporating local rotational degrees of freedom. Potentially, the method is a big step towards comprehensive molecular modeling with finite element technique, and thereby concurrently coupling an atomistic domain to a solid continuum domain within a single finite element platform.

Keywords: finite element, large deformation, molecular mechanics, structural method

Procedia PDF Downloads 145

Authors: Sajith Sajeev, Brenton McLaury, Siamack Shirazi

Abstract:

In the petroleum industry, solid particles are often present along with the produced fluids. It is imperative to keep particles from accumulating in flow lines. In this study, various experiments are conducted to study sand particle transport, where critical velocity is defined as the average fluid velocity to keep particles continuously moving. Many parameters related to the fluid, particles and pipe affect the transport process. Experimental results are presented varying the particle concentration. Additionally, CFD simulations using a discrete element modeling (DEM) approach are presented to compare with experimental result.

Keywords: particle transport, critical velocity, CFD, DEM

Procedia PDF Downloads 301

Authors: Bakhtishod Matmuratov, Sakhiba Madraximova, Rakhmat Esanov, Alimjan Matchanov

Abstract:

Studies have been performed to obtain complexes of glycyrrhizic acid and kinetins in a 2:1 ratio. The complex of glycyrrhizic acid and kinetins in a 2:1 ratio was considered evidence of the formation of a molecular complex by determining the molecular masses using chromato-mass spectroscopy and analyzing the IR spectra.

Keywords: monoammonium salt of glycyrrhizic acid, glycyrrhizic acid, supramolecular complex, isomolar series, IR spectroscopy

Procedia PDF Downloads 169

Authors: M. Shahina, K. Fakruddin, C. M. Subhan, S. Rangappa

Abstract:

In this work, two mixtures with equal concentrations of 1) 4ꞌ-(6-(4-(pentylamino) methyl)-3-hydroxyphenoxy) hexyloxy) biphenyl-4-carbonitrile+-4-((4-(hexyloxy) benzylidene) amino) phenyl 4-butoxy benzoate and 2) 4ꞌ - (6-(4-(hexylamino) methyl)-3-hydroxyphenoxy) hexyloxy) biphenyl-4-carbonitrile+-4-((4-(octyloxy) benzylidene) amino) phenyl 4-butoxy benzoate, have been prepared. The transition temperature and optical texture are observed by using thermal microscopy. Density and birefringence studies are carried out on the above liquid crystalline mixtures. Using density and refractive indices data, the molecular polarizabilities are evaluated by using well-known Vuks and Neugebauer models. The molecular polarizability is also evaluated theoretically by Lippincott δ function model. The results reveal that the polarizability values are same in both experimental and theoretical methods.

Keywords: liquid crystals, optical textures, transition temperature, birefringence, polarizability

Procedia PDF Downloads 282

Authors: Bruno Coelho Lima, Joao F.A. Martos, Paulo G. P. Toro, Israel S. Rego

Abstract:

The shock tube is a ground-facility widely used in aerospace and aeronautics science and technology for studies on gas dynamic and chemical-physical processes in gases at high-temperature, explosions and dynamic calibration of pressure sensors. A shock tube in its simplest form is comprised of two separate tubes of equal cross-section by a diaphragm. The diaphragm function is to separate the two reservoirs at different pressures. The reservoir containing high pressure is called the Driver, the low pressure reservoir is called Driven. When the diaphragm is broken by pressure difference, a normal shock wave and non-stationary (named Incident Shock Wave) will be formed in the same place of diaphragm and will get around toward the closed end of Driven. When this shock wave reaches the closer end of the Driven section will be completely reflected. Now, the shock wave will interact with the boundary layer that was created by the induced flow by incident shock wave passage. The interaction between boundary layer and shock wave force the separation of the boundary layer. The aim of this paper is to make an analysis of influences of separation of the boundary layer in the reservoir pressure in the shock tube. A comparison among CDF (Computational Fluids Dynamics), experiments test and analytical analysis were performed. For the analytical analysis, some routines in Python was created, in the numerical simulations (Computational Fluids Dynamics) was used the Ansys Fluent, and the experimental tests were used T1 shock tube located in IEAv (Institute of Advanced Studies).

Keywords: boundary layer separation, moving shock wave, shock tube, transient simulation

Procedia PDF Downloads 310

Authors: Noureddine Benharkat, Abdelkader Chouaih, Nourdine Boukabcha

Abstract:

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

Procedia PDF Downloads 50

Authors: Sunghyun Kim, Hong-Gun Park

Abstract:

In the performance-based design (PBD), by using the nonlinear dynamic analysis (NDA), the actual performance of the structure is evaluated. Unlike frame structures, in the wall structures, base shear force which is resulted from the NDA, is greatly amplified than that from the elastic analysis. This shear amplifying effect causes repeated designs which make designer difficult to apply the PBD. Therefore, in this paper, factors which affect shear amplification were studied. For the 20-story wall model, the NDA was performed. From the analysis results, the base shear amplification factor was proposed.

Keywords: performance based design, shear amplification factor, nonlinear dynamic analysis, RC shear wall

Procedia PDF Downloads 375

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

Abstract:

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

Procedia PDF Downloads 479

Authors: I. A. Farhat

Abstract:

The dynamic economic dispatch (DED) problem is one of the complex, constrained optimization problems that have nonlinear, con-convex and non-smooth objective functions. The purpose of the DED is to determine the optimal economic operation of the committed units while meeting the load demand. Associated to this constrained problem there exist highly nonlinear and non-convex practical constraints to be satisfied. Therefore, classical and derivative-based methods are likely not to converge to an optimal or near optimal solution to such a dynamic and large-scale problem. In this paper, an Artificial Immune System technique (AIS) is implemented and applied to solve the DED problem considering the transmission power losses and the valve-point effects in addition to the other operational constraints. To demonstrate the effectiveness of the proposed technique, two case studies are considered. The results obtained using the AIS are compared to those obtained by other methods reported in the literature and found better.

Keywords: artificial immune system, dynamic economic dispatch, optimal economic operation, large-scale problem

Procedia PDF Downloads 232

Authors: Vrushali Guhe, Shailza Singh

Abstract:

Cutaneous leishmaniasis is neglected tropical disease present worldwide caused by the protozoan parasite Leishmania major, the therapeutic armamentarium for leishmaniasis are showing several limitations as drugs are showing toxic effects with increasing resistance by a parasite. Thus identification of novel therapeutic targets is of paramount importance. Previous studies have shown that autophagy, a cellular process, can either facilitate infection or aid in the elimination of the parasite, depending on the specific parasite species and host background in leishmaniasis. In the present study, our objective was to target the essential autophagy protein ATG8, which plays a crucial role in the survival, infection dynamics, and differentiation of the Leishmania parasite. ATG8 in Leishmania major and its homologue, LC3, in Homo sapiens, act as autophagic markers. Present study manifested the crucial role of ATG8 protein as a potential target for combating Leishmania major infection. Through bioinformatics analysis, we identified non-conserved motifs within the ATG8 protein of Leishmania major, which are not present in LC3 of Homo sapiens. Against these two non-conserved motifs, we generated a peptide library of 60 peptides on the basis of physicochemical properties. These peptides underwent a filtering process based on various parameters, including feasibility of synthesis and purification, compatibility with Selective Reaction Monitoring (SRM)/Multiple reaction monitoring (MRM), hydrophobicity, hydropathy index, average molecular weight (Mw average), monoisotopic molecular weight (Mw monoisotopic), theoretical isoelectric point (pI), and half-life. Further filtering criterion shortlisted three peptides by using molecular docking and molecular dynamics simulations. The direct interaction between ATG8 and the shortlisted peptides was confirmed through Surface Plasmon Resonance (SPR) experiments. Notably, these peptides exhibited the remarkable ability to penetrate the parasite membrane and exert profound effects on Leishmania major. The treatment with these peptides significantly impacted parasite survival, leading to alterations in the cell cycle and morphology. Furthermore, the peptides were found to modulate autophagosome formation, particularly under starved conditions, suggesting their involvement in disrupting the regulation of autophagy within Leishmania major. In vitro, studies demonstrated that the selected peptides effectively reduced the parasite load within infected host cells. Encouragingly, these findings were corroborated by in vivo experiments, which showed a reduction in parasite burden upon peptide administration. Additionally, the peptides were observed to affect the levels of LC3II within host cells. In conclusion, our findings highlight the efficacy of these novel peptides in targeting Leishmania major’s ATG8 and disrupting parasite survival. These results provide valuable insights into the development of innovative therapeutic strategies against leishmaniasis via targeting autophagy protein ATG8 of Leishmania major.

Keywords: ATG8, leishmaniasis, surface plasmon resonance, MD simulation, molecular docking, peptide designing, therapeutics

Procedia PDF Downloads 75

Authors: Aaron Aboshio, Jianqiao Ye

Abstract:

In this study, static and dynamic responses of a typical reinforced concrete flat slab, designed to British Standard (BS 8110, 1997) and under self and live loadings for dance halls are reported. Linear perturbation analysis using finite element method was employed for modal, impulse loading and frequency response analyses of the slab under the aforementioned loading condition. Results from the static and dynamic analyses, comprising of the slab fundamental frequencies and mode shapes, dynamic amplification factor, maximum deflection, stress distributions among other valuable outcomes are presented and discussed. These were gauged with the limiting provisions in the design code with a view to optimise the structure and ensure both adequate strength and economical section for large clear span slabs. This is necessary owing to the continued increase in cost of erecting building structures and the squeeze on public finance globally.

Keywords: economical design, finite element method, modal dynamics, reinforced concrete, slab

Procedia PDF Downloads 316