Search results for: molecular dynamic simulations

Authors: Monika Kamocka, Radoslaw Mania

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The design of Fiber Metal Laminates - combining thin aluminum sheets and prepreg layers, allows creating a hybrid structure with high strength to weight ratio. This feature makes FMLs very attractive for aerospace industry, where thin-walled structures are commonly used. Nevertheless, those structures are prone to buckling phenomenon. Buckling could occur also under static load as well as dynamic pulse loads. In this paper, the problem of dynamic buckling of open cross-section FML profiles under axial dynamic compression in the form of pulse load of finite duration is investigated. In the numerical model, material properties of FML constituents were assumed as nonlinear elastic-plastic aluminum and linear-elastic glass-fiber-reinforced composite. The influence of pulse shape was investigated. Sinusoidal and rectangular pulse loads of finite duration were compared in two ways, i.e. with respect to magnitude and force pulse. The dynamic critical buckling load was determined based on Budiansky-Hutchinson, Ari Gur, and Simonetta dynamic buckling criteria.

Keywords: dynamic buckling, dynamic stability, Fiber Metal Laminate, Finite Element Method

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Authors: Abas Mohsenzadeh, Tariq Bashir, Waseen Tahir, Ulf Stigh, Mikael Skrifvars, Kim Bolton

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The area of artificial muscles has received significant attention from many research domains including soft robotics, biomechanics and smart textiles in recent years. Poly(vinylidene fluoride) (PVDF) has been used to form artificial muscles since it contracts upon heating when under load. In this study, PVDF fibers were produced by melt spinning technique at different solid state draw ratios and then actuation mechanism for PVDF tie molecules within the semicrystalline region of PVDF polymer has been investigated using molecular dynamics simulations. Tie molecules are polymer chains that link two (or more) crystalline regions in semicrystalline polymers. The changes in fiber length upon heating have been investigated using a novel simulation technique. The results show that conformational changes of the tie molecules from the longer all-trans conformation at low temperature (β structure) to the shorter conformation (α structure) at higher temperature accrue by increasing the temperature. These results may be applied to understand the actuation observed for PVDF upon heating.

Keywords: poly(vinylidene fluoride), molecular dynamics, simulation, actuators, tie molecules, semicrystalline

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Authors: Sirilak Kongkaew, Pathumwadee Yodmanee, Nopporn Kaiyawet, Arthitaya Meeprasert, Thanyada Rungrotmongkol, Toshikatsu Kaburaki, Hiroshi Noguchi, Fujio Takeuch, Nawee Kungwan, Supot Hannongbua

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Behçet’s disease (BD) is a genetic autoimmune expressed by multisystemic inflammatory disorder mostly occurred at the skin, joints, gastrointestinal tract, and genitalia, including ocular, oral, genital, and central nervous systems. Most BD patients in Japan and Korea were strongly indicated by the genetic factor namely HLA-B*51 (especially, HLA-B*51:01) marker in HMC class I, while HLA-A*26:01 allele has been detected from the BD patients in Greek, Japan, and Taiwan. To understand the selective binding of the MICA-TM peptide towards the HLAs associated with BD, the molecular dynamics simulations were applied on the four HLA alleles (B*51:01, B*35:01, A*26:01, and A*11:01) in complex with such peptide. As a result, the key residues in the binding groove of HLA protein which play an important role in the MICA-TM peptide binding and stabilization were revealed. The Van der Waals force was found to be the main protein-protein interaction. Based on the binding free energy prediction by MM/PBSA method, the MICA-TM peptide interacted stronger to the HLA alleles associated to BD in the identical class by 7-12 kcal/mol. The obtained results from the present study could help to differentiate the HLA alleles and explain a source of Behçet’s disease.

Keywords: Behçet’s disease, MD simulations, HMC class I, autoimmune

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Authors: Candida Petrogalli, Giovanni Incerti, Luigi Solazzi

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This paper describes three lumped parameters models for the study of the dynamic behaviour of a boom crane. The models proposed here allow evaluating the fluctuations of the load arising from the rope and structure elasticity and from the type of the motion command imposed by the winch. A calculation software was developed in order to determine the actual acceleration of the lifted mass and the dynamic overload during the lifting phase. Some application examples are presented, with the aim of showing the correlation between the magnitude of the stress and the type of the employed motion command.

Keywords: crane, dynamic model, overloading condition, vibration

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Authors: Yuan Xu, Xun Liang, Meina Zhang

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The rise and attenuation of the public opinion broadcast of an emergent accident, in the social network, has a close relationship with the dynamic development of its subevents cluster. In this article, we take Tianjin Port explosion's subevents as an example to research the dynamic propagation discipline of Internet public opinion in a sudden accident, and analyze the overall structure of dynamic propagation to propose four different routes for subevents clusters propagation. We also generate network diagrams for the dynamic public opinion propagation, analyze each propagation type specifically. Based on this, suggestions on the supervision and guidance of Internet public opinion broadcast can be made.

Keywords: network dynamic transmission modes, emergent subevents clusters, Tianjin Port explosion, public opinion supervision

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Authors: Y. Megrous, A. Chouaih, F. Hamzaoui

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The crystal structure of 4-Methyl-7-(salicylideneamino)coumarin C17H13NO3has been determined using X-ray diffraction to establish the configuration and stereochemistry of the molecule. This crystal is characterized by its nolinear activity. The molecular electron charge density distribution of the title compound is described accurately using the multipolar model of Hansen and Coppens. The net atomic charge and the molecular dipole moment in-crystal have been determined in order to understand the nature of inter-and intramolecular charge transfer. The study present the thermal motion and the structural analysis obtained from the least-square refinement on F2,this study has also allowed us to determine the electrostatic potential and therefore locate the electropositive part and the electronegative part in molecular scale of the title compound.

Keywords: electron charge density, net atomic charge, molecular dipole moment, X-ray diffraction

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Authors: Sun Li-Ping, Zhu Jian-Xun, Liu Sheng-Nan

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In order to study the performance of dynamic positioning system during S-lay operations, dynamic positioning system is simulated with the hull-stinger-pipe coupling effect. The roller of stinger is simulated by the generalized elastic contact theory. The stinger is composed of Morrison members. Force on pipe is calculated by lumped mass method. Time domain of fully coupled barge model is analyzed combining with PID controller, Kalman filter and allocation of thrust using Sequential Quadratic Programming method. It is also analyzed that the effect of hull wave frequency motion on pipe-stinger coupling force and dynamic positioning system. Besides, it is studied that how S-lay operations affect the dynamic positioning accuracy. The simulation results are proved to be available by checking pipe stress with API criterion. The effect of heave and yaw motion cannot be ignored on hull-stinger-pipe coupling force and dynamic positioning system. It is important to decrease the barge’s pitch motion and lay pipe in head sea in order to improve safety of the S-lay installation and dynamic positioning.

Keywords: S-lay operation, dynamic positioning, coupling motion, time domain, allocation of thrust

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Authors: Fakhreldin O. Suliman, Alia H. Al-Battashi

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This work explored the interaction of three different imidazoline drugs, naphazoline nitrate (NPH), oxymetazoline hydrochloride (OXY) and xylometazoline hydrochloride (XYL) with two different synthesized cucurbit[n]urils CB[n], cucurbit[7]uril (CB[7]) and cucuribit[8]uril (CB[8]). Three binary inclusion complexes have been investigated in solution and in the solid state. The solid complexes were obtained by lyophilization, whereas the physical mixtures of guests and hosts at a stoichiometric ratio of 1:1 were obtained for each drug. 1HNMR, electrospray ionization mass spectrometry (ESI-MS), and matrix-assisted laser desorption-ionization time-of-flight (MALDI-TOF) mass spectrometry was used to study the complexes prepared in aqueous media. The lyophilized solid complexes were characterized by Fourier transform-infrared spectroscopy (FT-IR), powder X-ray diffractometry (PXRD), thermogravimetric analysis (TGA), and differential scanning calorimetry (DSC). MS, FT-IR and PXRD experimental results established in this work reveal that NPH, OXY and XYL molecules form stable inclusion complexes with the two hosts. The TGA and DSC confirmed the enhancement of the thermal stability of each drug and the production of a thermally stable solid complex. The 1HNMR has shown that the protons of the guests faced shifting in ppm and broadening of their peaks upon the formation of inclusion complexes with the selected CB[n]. The aromatic protons of the guest exhibited the highest changes in the chemical shifts and shape of the NMR peaks, suggesting their inclusion into the cavity of the CB[n]. The diffusion coefficients (D), developed from the diffusion-controlled NMR Spectroscopy (DOSY) measurements, for the complexation of the selected imidazoline drugs with CB[7] and CB[8], were decreased in the presence of hosts compared to the free guests indicating the formation of the guest-host adduct. Furthermore, we conducted molecular dynamic simulations and quantum mechanics calculations on these complexes. The results of the theoretical study corroborate the experimental findings and have also shed light on the mechanism of inclusion of the guests into the two hosts. This study generates initial data for potential drug delivery or drug formulation systems for these three selected imidazoline drug compounds based on their inclusion into the CB[n] cavities.

Keywords: cucurbit[n]urils, imidazoline, inclusion complexes, molecular dynamics, DFT calculations, mass spectrometry

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Authors: Masoud Abedini, Azrul A. Mutalib

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A study of the used of additives which mixed with concrete in order to increase the strength and durability of concrete was examined to improve the quality of many aspects in the concrete. This paper presents a polypropylene (PP) fibre was added into concrete to study the dynamic response under impact load. References related to dynamic impact test for sample polypropylene fibre reinforced concrete (PPFRC) is very limited and there is no specific research and information related to this research. Therefore, the study on the dynamic impact of PPFRC using a Split Hopkinson Pressure Bar (SHPB) was done in this study. Provided samples for this study was composed of 1.0 kg/m³ PP fibres, 2.0 kg/m³ PP fibres and plain concrete as a control samples. This PP fibre contains twisted bundle non-fibrillating monofilament and fibrillating network fibres. Samples were prepared by cylindrical mould with three samples of each mix proportion, 28 days curing period and concrete grade 35 Mpa. These samples are then tested for dynamic impact by SHPB at 2 Mpa pressure under the strain rate of 10 s-1. Dynamic compressive strength results showed an increase of SC1 and SC2 samples than the control sample which is 13.22 % and 76.9 % respectively with the dynamic compressive strength of 74.5 MPa and 116.4 MPa compared to 65.8 MPa. Dynamic increased factor (DIF) shows that, sample SC2 gives higher value with 4.15 than others samples SC1 and SC3 that gives the value of 2.14 and 1.97 respectively.

Keywords: polypropylene fiber, Split Hopkinson Pressure Bar, impact load, dynamic compressive strength

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Authors: David Idiata

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This paper is directed at using the UKCP09 climate change projection tool to predict the effect of climate change on the dynamic modulus of asphalt concrete is Southern England knowing that there is a pressing challenge directly facing infrastructure in the urban cities in the world today due to climate change. Climate change causes change in the environment which in turn impacts on the long-term structural performance of structures. From the projection values obtained, it was discovered that as the temperature increases, the dynamic modulus reduces and this effect was more on the South West which have temperature range of 36.8 oC to 48.3 oC and dynamic modulus range of 2,212 MPa to 1256 MPa.

Keywords: dynamic modulus, asphalt concrete, UKCP09, Southern England

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Authors: I-Ling Chang, Jer-An Chen

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The elastic properties and fracture of two-dimensional graphene were calculated purely from the atomic bonding (stretching and bending) based on molecular mechanics method. Considering the representative unit cell of graphene under various loading conditions, the deformations of carbon bonds and the variations of the interlayer distance could be realized numerically under the geometry constraints and minimum energy assumption. In elastic region, it was found that graphene was in-plane isotropic. Meanwhile, the in-plane deformation of the representative unit cell is not uniform along armchair direction due to the discrete and non-uniform distributions of the atoms. The fracture of graphene could be predicted using fracture criteria based on the critical bond length, over which the bond would break. It was noticed that the fracture behavior were directional dependent, which was consistent with molecular dynamics simulation results.

Keywords: energy minimization, fracture, graphene, molecular mechanics

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Authors: Jing Zhao, Yongqing Bai, Qiaofang Shi, Huaihao Zhang

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Advances in software technology enable computational chemistry to be commonly applied in various research fields, especially in pedagogy. Thus, in order to expand and improve experimental instructions of computational chemistry for undergraduates, we designed an introductory experiment—research on acrylamide molecular structure and physicochemical properties. Initially, students construct molecular models of acrylamide and polyacrylamide in Gaussian and Materials Studio software respectively. Then, the infrared spectral data, atomic charge and molecular orbitals of acrylamide as well as solvation effect of polyacrylamide are calculated to predict their physicochemical performance. At last, rheological experiments are used to validate these predictions. Through the combination of molecular simulation (performed on Gaussian, Materials Studio) with experimental verification (rheology experiment), learners have deeply comprehended the chemical nature of acrylamide and polyacrylamide, achieving good learning outcomes.

Keywords: upper-division undergraduate, computer-based learning, laboratory instruction, molecular modeling

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Authors: Ren Zuo Wang

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In this paper, in order to investigate the behavior of the wood structure, the non-linearity of wood material model in LS-DYNA is adopted. It is difficult and less efficient to conduct the experiment of the ancient wood structure, hence LS-DYNA software can be used to simulate nonlinear responses of ancient wood structure. In LS-DYNA software, there is material model called *MAT_WOOD or *MAT_143. This model is to simulate a single-element response of the wood subjected to tension and compression under the parallel and the perpendicular material directions. Comparing with the exact solution and numerical simulations results using LS-DYNA, it demonstrates the accuracy and the efficiency of the proposed simulation method.

Keywords: LS-DYNA, wood structure, single-element simulations, MAT_143

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Authors: Muhammed Ashiq Villanthenkodath, Shreya Pal

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Purpose: This study scrutinizes the impact of economic globalization on ecological footprint while endogenizing economic growth and energy consumption from 1990 to 2018 in India. Design/methodology/approach: The standard unit root test has been employed for time series analysis to unveil the integration order. Then, the cointegration was confirmed using autoregressive distributed lag (ARDL) analysis. Further, the study executed the dynamic ARDL simulation model to estimate long-run and short-run results along with simulation and robotic prediction. Findings: The cointegration analysis confirms the existence of a long-run association among variables. Further, economic globalization reduces the ecological footprint in the long run. Similarly, energy consumption decreases the ecological footprint. In contrast, economic growth spurs the ecological footprint in India. Originality/value: This study contributes to the literature in many ways. First, unlike studies that employ CO2 emissions and globalization nexus, this study employs ecological footprint for measuring environmental quality; since it is the broader measure of environmental quality, it can offer a wide range of climate change mitigation policies for India. Second, the study executes a multivariate framework with updated series from 1990 to 2018 in India to explore the link between EF, economic globalization, energy consumption, and economic growth. Third, the dynamic autoregressive distributed lag (ARDL) model has been used to explore the short and long-run association between the series. Finally, to our limited knowledge, this is the first study that uses economic globalization in the EF function of India amid facing a trade-off between sustainable economic growth and the environment in the era of globalization.

Keywords: economic globalization, ecological footprint, India, dynamic ARDL simulation model

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Authors: Ahmed Rashad Harb Riad Ismail

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The purpose of this research is to study the potential of Dynamic Pricing if deployed by mobile operators and analyse its effects from both operators and consumers side. Furthermore, to conclude, throughout the research study, the recommended conditions for successful Dynamic Pricing deployment, recommended factors identifying the type of markets where Dynamic Pricing can be effective, and proposal for a Dynamic Pricing stakeholders’ framework were presented. Currently, the mobile telecommunications industry is witnessing a dramatic growth rate in the data consumption, being fostered mainly by higher data speed technology as the 4G LTE and by the smart devices penetration rates. However, operators’ revenue from data services lags behind and is decupled from this data consumption growth. Pricing strategy is a key factor affecting this ecosystem. Since the introduction of the 4G LTE technology will increase the pace of data growth in multiples, consequently, if pricing strategies remain constant, then the revenue and usage gap will grow wider, risking the sustainability of the ecosystem. Therefore, this research study is focused on Dynamic Pricing for 4G LTE data services, researching the drivers, benefits and challenges of 4G LTE Dynamic Pricing and the feasibility of its deployment in practice from different perspectives including operators, regulators, consumers, and telecommunications equipment manufacturers point of views.

Keywords: LTE, dynamic pricing, EPC, research

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

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

Keywords: hybrid, modeling, fast simulation, lumbar spine

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Authors: Salem El-Tohami Ashoor

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Here we show that the reduction of [Cr(ArN(CH2)3NAr)2Cl2] (1) where (Ar = 2,6-Pri2C6H3) and in presence of NaCp (2) (Cp= C5H5 = cyclopentadien), with a center coordination η5 interaction between Cp as co-ligand and chromium metal center, this was optimization by using density functional theory (DFT) and then was comparing with experimental data, also other possibility of Cp interacted with ion metal were tested like η1 ,η2 ,η3 and η4 under optimization system. These were carried out under investigation of density functional theory (DFT) calculation, and comparing together. Other methods, explicitly including electron correlation, are necessary for more accurate calculations; MB3LYP ( Becke)( Lee–Yang–Parr ) level of theory often being used to obtain more exact results. These complexes were estimated of electronic energy for molecular system, because it accounts for all electron correlation interactions. The optimised of [Cr(ArN(CH2)3NAr)2(η5-Cp)] (Ar = 2,6-Pri2C6H3 and Cp= C5H5) was found to be thermally more stable than others of chromium cyclopentadienyl. By using Dewar-Chatt-Duncanson model, as a basis of the molecular orbital (MO) analysis and showed the highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital LUMO.

Keywords: Chromium(III) cyclopentadienyl complexes, DFT, MO, HOMO, LUMO

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Authors: Shakir Mamedov, Tukezban Hasanova

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Research of dynamic properties of various materials and elements of structures at shock affecting and on the waves so many scientific works of the Azerbaijani scientists are devoted. However, Experimental definition of dynamic parameters of fluctuations of constructions and buildings while carries estimated character. The purpose of the present experimental researches is definition of parameters of fluctuations of installation of observations. In this case, a mockup of four floor buildings and sixteen floor skeleton-type buildings built in the Baku with the stiffening diaphragm at natural vibrating seismic affectings.

Keywords: fluctuations, seismoreceivers, dynamic experiments, acceleration

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Authors: Anuraj Singh

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The complex dynamics is explored in a prey predator system with multiple delays. The predator dynamics is governed by Leslie-Gower scheme. The existence of periodic solutions via Hopf bifurcation with respect to delay parameters is established. To substantiate analytical findings, numerical simulations are performed. The system shows rich dynamic behavior including chaos and limit cycles.

Keywords: chaos, Hopf bifurcation, stability, time delay

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Authors: Zoltan Theisz, Gergely Mezei

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Modern industrial automation relies on service oriented concepts of Internet of Things (IoT) device modeling in order to provide a flexible and extendable environment for service meta-repository. However, state-of-the-art meta-modeling techniques prefer design-time modeling, which results in a heavy usage of class sometimes unnecessary static subtyping. Although this approach benefits from clear-cut object-oriented design principles, it also seals the model repository for further dynamic extensions. In this paper, a dynamic multi-level modeling approach is introduced that enables dynamic subtyping through a more relaxed partial instantiation mechanism. The approach is demonstrated on a simple sensor network example.

Keywords: meta-modeling, dynamic subtyping, DMLA, industrial automation, arrowhead

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Authors: Manuel A. Guzman, Davide Forcellini, Ricardo Moreno, Diego H. Giraldo

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Elastomeric bearings (EB) are used in many applications, such as base isolation of bridges, seismic protection and vibration control of other structures and machinery. Their versatility is due to their particular behavior since they have different stiffness in the vertical and horizontal directions, allowing to sustain vertical loads and at the same time horizontal displacements. Therefore, vertical, horizontal and bending stiffnesses are important parameters to take into account in the design of EB. In order to acquire a proper design methodology of EB all three, theoretical, finite element analysis and experimental, approaches should be taken into account to assess stability due to different loading states, predict their behavior and consequently their effects on the dynamic response of structures, and understand complex behavior and properties of rubber-like materials respectively. In particular, the recent large-displacement theory on the stability of EB formulated by Forcellini and Kelly is validated with both numerical simulations using the finite element method, and experimental results set at the University of Antioquia in Medellin, Colombia. In this regard, this study reproduces the behavior of EB under compression loads and investigates the stability behavior with the three mentioned points of view.

Keywords: elastomeric bearings, experimental tests, numerical simulations, stability, large-displacement theory

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Authors: An-Shik Yang, Chiang-Ho Cheng, Jen-Hao Wu, Yu-Hsuan Juan

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Natural ventilation has played an important role for many low energy-building designs. It has been also noticed as a essential subject to persistently bring the fresh cool air from the outside into a building. This study carried out the computational fluid dynamics (CFD)-based simulations to examine the natural ventilation development of a work area in a public building. The simulated results can be useful to better understand the indoor microclimate and the interaction of wind with buildings. Besides, this CFD simulation procedure can serve as an effective analysis tool to characterize the airing performance, and thereby optimize the building ventilation for strengthening the architects, planners and other decision makers on improving the natural ventilation design of public buildings.

Keywords: CFD simulations, natural ventilation, microclimate, wind environment

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Authors: Shoji Katagiri

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This paper is to clarify the relationship between ICT and income inequality. To do so, we develop the general equilibrium model with ICT investment, obtain the equilibrium solutions, and then simulate the model with these solutions for some OECD countries. As a result, generally, during the corresponding periods we confirm that the relationship between ICT investment and income inequality is positive. In this mode, the increment of the ratio of ICT investment to the aggregated investment in stock enhances the capital’s share of income, and finally leads to income inequality such as the increase of the share of the top decile income. Although we confirm the positive relationship between ICT investment and income inequality, the upward trend for that relationship depends on the values of parameters for the making use of the simulations and these parameters are not deterministic in the magnitudes on the calculated results for the simulations.

Keywords: ICT, inequality, capital accumulation, technology

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Authors: Justine Kiiza, Xu Jiafang

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The world’s demand for energy is increasing rapidly due to population growth and a reduction in shallow conventional oil and gas reservoirs, resorting to deeper and mostly unconventional reserves like shale oil and gas. Most shale formations contain a large amount of expansive sodium montmorillonite (Na-Mnt), due to high water adsorption, hydration, and when the drilling fluid filtrate enters the formation with high Mnt content, the wellbore wall can be unstable due to hydration and swelling, resulting to shrinkage, sticking, balling, time wasting etc., and well collapse in extreme cases causing complex downhole accidents and high well costs. Recently, polyamines like 1, 6 – hexane diamine (HEDA) have been used as typical drilling fluid shale inhibitors to minimize and/or cab clay mineral swelling and maintain the wellbore stability. However, their application is limited to shallow drilling due to their sensitivity to elevated temperature and pressure. Inorganic potassium salts i.e., KCl, have long been applied for restriction of shale formation hydration expansion in deep wells, but their use is limited due to toxicity. Understanding the adsorption behaviour of HEDA on Na-Mnt surfaces in present of organo-salts, organic K-salts e.g., HCO₂K - main component of organo-salt drilling fluid, is of great significance in explaining the inhibitory performance of polyamine inhibitors. Molecular dynamic simulations (MD) were applied to investigate the influence of HCO₂K and KCl on the adsorption mechanism of HEDA on the Na-Mnt surface. Simulation results showed that adsorption configurations of HEDA are mainly by terminal amine groups with a flat-lying alkyl hydrophobic chain. Its interaction with the clay surface decreased the H-bond number between H₂O-clay and neutralized the negative charge of the Mnt surface, thus weakening the surface hydration ability of Na-Mnt. The introduction of HCO₂K greatly improved inhibition ability, coordination of interlayer ions with H₂O as they were replaced by K+, and H₂O-HCOO- coordination reduced H₂O-Mnt interactions, mobility and transport capability of H₂O molecules were more decreased. While KCl showed little ability and also caused more hydration with time, HCO₂K can be used as an alternative for offshore drilling instead of toxic KCl, with a maximum concentration noted in this study as 1.65 wt%. This study provides a theoretical elucidation for the inhibition mechanism and adsorption characteristics of HEDA inhibitor on Na-Mnt surfaces in the presence of K+-salts and may provide more insight into the evaluation, selection, and molecular design of new clay-swelling high-performance WBDF systems used in oil and gas complex offshore drilling well sections.

Keywords: shale, hydration, inhibition, polyamines, organo-salts, simulation

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Authors: R. Ziaie Moayed, M. Alibolandi

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Dynamic behavior of soil are evaluated relative to a number of factors including: strain level, density, number of cycles, material type, fine content, geosynthetic inclusion, saturation, and effective stress. This paper investigate the dynamic behavior of saturated reinforced sand under cyclic stress condition. The cyclic triaxial tests are conducted on remolded specimens under various CSR which reinforced by different arrangement of non-woven geotextile. Aforementioned tests simulate field reinforced saturated deposits during earthquake or other cyclic loadings. This analysis revealed that the geotextile arrangement played dominant role on dynamic soil behavior and as geotextile close to top of specimen, the liquefaction resistance increased.

Keywords: dynamic behavior, reinforced sand, triaxial test, non-woven geotextile

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Authors: Changwon Kwak, Innjoon Park, Dongin Jang

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Seismic load affects the behavior of underground structure like tunnel broadly. Seismic soil-structure interaction can play an important role in the dynamic behavior of tunnel. In this research, twin tunnel with flexible joint was physically modeled and the dynamic centrifuge test was performed to investigate seismic behavior of twin tunnel. Seismic waves have different frequency were exerted and the characteristics of response were obtained from the test. Test results demonstrated the amplification of peak acceleration in the longitudinal direction in seismic waves. The effect of the flexible joint was also verified. Additionally, 3-dimensional finite difference dynamic analysis was conducted and the analysis results exhibited good agreement with the test results.

Keywords: 3-dimensional finite difference dynamic analysis, dynamic centrifuge test, flexible joint, seismic soil-structure interaction

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Authors: Josua K. Junias, Fillemon N. Nangolo, Petrina T. Johaness

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The deterioration of pavement can lead to the formation of potholes, which cause the wheels of a vehicle to experience unusual and uneven movement. In addition, improper loading practices of heavy vehicles can result in dynamic loading of the pavement due to the vehicle's response to the irregular movement caused by the potholes. Previous studies have only focused on the effects of either the road's uneven surface or the asymmetrical loading of the vehicle, but not both. This study aimed to model the pavement's dynamic response to heavy vehicles under different loading configurations and wheel movements. A sample of 225 cases with symmetrical and asymmetrical loading and kinematic movements was used, and 27 validated 3D pavement-vehicle interactive models were developed using SIMWISE 4D. The study found that the type of kinematic movement experienced by the heavy vehicle affects the pavement's dynamic loading, with eccentrically loaded, asymmetrically kinematic heavy vehicles having a statistically significant impact. The study also suggests that the mass of the vehicle's suspension system plays a role in the pavement's dynamic loading.

Keywords: eccentricities, pavement dynamic loading, vertical displacement dynamic response, heavy vehicles

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Authors: W. Badla

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A numerical investigation has been carried out to examine the behaviour of reinforced concrete slabs to uniform blast loading. The aim of this work is to determine the effects of various parameters on the results. Finite element simulations were performed in the non linear dynamic range using an elasto-plastic damage model. The main parameters considered are: the negative phase of blast loading, time duration, equivalent weight of TNT, distance of the explosive and slab dimensions. Numerical modelling has been performed using ABAQUS/Explicit. The results obtained in terms of displacements and propagation of damage show that the above parameters influence considerably the nonlinear dynamic behaviour of reinforced concrete slabs under uniform blast loading.

Keywords: blast loading, reinforced concrete slabs, elasto-plastic damage model, negative phase, time duration, equivalent weight of TNT, explosive distance, slab dimensions

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Authors: Milica Karadzic, Lidija Jevric, Sanja Podunavac-Kuzmanovic, Strahinja Kovacevic, Sinisa Markov, Aleksandar Okljesa, Andrea Nikolic, Marija Sakac, Katarina Penov Gasi

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This study considered the microbiological activity determination and molecular docking study for selected steroid derivatives of biomedical importance. Minimal inhibitory concentration (MIC) was determined for steroid derivatives against Staphylococcus aureus using macrodilution method. Some of the investigated steroid derivatives express bacteriostatic effect against Staphylococcus aureus. Molecular docking approaches are the most widely used techniques for predicting the binding mode of a ligand. Molecular docking study was done for steroid derivatives for androgen receptor negative prostate cancer cell line (PC-3) toward Human Cytochrome P450 CYP17A1. The molecules that had the smallest experimental IC50 values confirmed their ability to dock into active place using suitable molecular docking procedure. The binding disposition of those molecules was thoroughly investigated. Microbiological analysis and molecular docking study were conducted with aim to additionally characterize selected steroid derivatives for future investigation regarding their biological activity and to estimate the binding-affinities of investigated derivatives. This article is based upon work from COST Action (TD1305), supported by COST (European Cooperation and Science and Technology).

Keywords: binding affinity, minimal inhibitory concentration, molecular docking, pc-3 cell line, staphylococcus aureus, steroids

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Authors: Dinesh Gundavaram

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This paper presents an investigation on bridge damage detection based on the dynamic responses estimated from a passing vehicle. A numerical simulation of steel truss bridge for railway was used in this investigation. The bridge response at different locations is measured using CSI-Bridge software. Several damage scenarios are considered including different locations and severities. The possibilities of dynamic properties of global modes in the identification of structural changes in truss bridges were discussed based on the results of measurement.

Keywords: bridge, damage, dynamic responses, detection

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