Search results for: molecular dynamic

Authors: Sunatda Arayachukiat, Shogo Nobukawa, Masayuki Yamaguchi

Abstract:

A new self-healing material was developed utilizing molecular entanglements for poly(vinyl butyral) (PVB) containing plasticizers. It was found that PVB shows autonomic self-healing behavior even below the glass transition temperature Tg because of marked molecular motion at surface. Moreover, the plasticizer addition enhances the chain mobility, leading to good healing behavior.

Keywords: Poly(vinyl butyral) (PVB), rheological properties, self-healing behaviour, molecular diffusion

Procedia PDF Downloads 404

Authors: Angana Bhattacharya, Rakesh Sarkar, Gagan Kumar

Abstract:

Toroidal resonances, a new class of electromagnetic excitations, demonstrate exceptional properties as compared to electric and magnetic dipolar resonances. The advantage of narrow linewidth in toroidal resonance is utilized in this proposed work, where a bilayer metamaterial (MM) sensor has been designed in the terahertz frequency regime (THz). A toroidal MM geometry in a single layer is first studied. A second identical MM geometry placed on top of the first layer results in the coupling of toroidal excitations, leading to an increase in the quality factor (Q) of the resonance. The sensing capability of the resonance is studied. Further, the dynamic switching from an 'off' stage to an 'on' stage in the bilayer configuration is explored. The ardent study of such toroidal bilayer MMs could provide significant potential in the development of bio-molecular and chemical sensors, switches, and modulators.

Keywords: toroidal resonance, bilayer, metamaterial, terahertz, sensing, switching

Procedia PDF Downloads 127

Authors: Rajandeep Kaur, Rajeev Gupta

Abstract:

Background: Chronic myeloid leukemia (CML) is the most common leukaemia in India. The annual incidence of chronic myeloid leukemia in India was originally reported to be 0.8 to 2.2 per 1,00,000 population. CML is a clonal disorder that is usually easily diagnosed because the leukemic cells of more than 95% of patients have a distinctive cytogenetic abnormality, the Philadelphia chromosome (Ph1). The approval of tyrosine kinase inhibitors (TKIs), which target BCR-ABL1 kinase activity, has significantly reduced the mortality rate associated with chronic myeloid leukemia (CML) and revolutionized treatment. Material and Methods: 80 diagnosed cases of CML were taken. Investigations were done. Bone marrow and molecular studies were also done and with EUTOS, patients were stratified into low and high-risk groups and then treatment with Imatinib was given to all patients and the molecular response was evaluated at 6 months and 12 months follow up with BCR-ABL by RT-PCR quantitative assay. Results: In the study population, out of 80 patients in the study population, 40 were females and 40 were males, with M: F is 1:1. Out of total 80 patients’ maximum patients (54) were in 31-60 years age group. Our study showed a most common symptom of presentation is abdominal discomfort followed by fever. Out of the total 80 patients, 25 (31.3%) patients had high EUTOS scores and 55 (68.8%) patients had low EUTOS scores. On 6 months follow up 36.3% of patients had Complete Molecular Response, 16.3% of patients had Major Molecular Response and 47.5% of patients had No Molecular Response but on 12 months follow up 71.3% of patients had Complete Molecular Response, 16.25% of patients had Major Molecular Response and 12.5% patients had No Molecular Response. Conclusion: In this study, we found a significant correlation between EUTOS score and Molecular response at 6 months and 12 months follow up after Imatinib therapy.

Keywords: chronic myeloid leukemia, European treatment and outcome study score, hematological response, molecular response, tyrosine kinase inhibitor

Procedia PDF Downloads 75

Authors: Mahsa Fathollahzadeh

Abstract:

The quick advancement of nanotechnology necessitates the creation of innovative theoretical approaches to elucidate complex experimental findings and forecast novel capabilities of nanodevices. Therefore, over the past ten years, a difficult task in quantum chemistry has been comprehending electron and spin transport in molecular devices. This thorough evaluation presents a comprehensive overview of current research and its status in the field of molecular electronics, emphasizing the theoretical applications to various device types and including a brief introduction to theoretical methods and their practical implementation plan. The subject matter includes a variety of molecular mechanisms like molecular cables, diodes, transistors, electrical and visual switches, nano detectors, magnetic valve gadgets, inverse electrical resistance gadgets, and electron tunneling exploration. The text discusses both the constraints of the method presented and the potential strategies to address them, with a total of 183 references.

Keywords: chemistry, nanotechnology, quantum, molecule, spin

Procedia PDF Downloads 14

Authors: Sanja O. Podunavac-Kuzmanović, Lidija R. Jevrić, Strahinja Z. Kovačević

Abstract:

Benzimidazoles are a group of compounds with significant antibacterial, antifungal and anticancer activity. The studied compounds consist of the main benzimidazole structure with different combinations of substituens. This study is based on the two-dimensional and three-dimensional molecular modeling and calculation of molecular descriptors (physicochemical and lipophilicity descriptors) of structurally diverse benzimidazoles. Molecular modeling was carried out by using ChemBio3D Ultra version 14.0 software. The obtained 3D models were subjected to energy minimization using molecular mechanics force field method (MM2). The cutoff for structure optimization was set at a gradient of 0.1 kcal/Åmol. The obtained set of molecular descriptors was used in principal component analysis (PCA) of possible similarities and dissimilarities among the studied derivatives. After the molecular modeling, the quantitative structure-property relationship (QSPR) analysis was applied in order to get the mathematical models which can be used in prediction of pKb values of structurally similar benzimidazoles. The obtained models are based on statistically valid multiple linear regression (MLR) equations. The calculated cross-validation parameters indicate the high prediction ability of the established QSPR models. This study is financially supported by COST action CM1306 and the project No. 114-451-347/2015-02, financially supported by the Provincial Secretariat for Science and Technological Development of Vojvodina.

Keywords: benzimidazoles, chemometrics, molecular modeling, molecular descriptors, QSPR

Procedia PDF Downloads 258

Authors: Yuanhao Chang, Senbo Xiao, Zhiliang Zhang, Jianying He

Abstract:

The role of nanoparticles (NPs) in enhanced oil recovery (EOR) is being increasingly emphasized. In this study, the motion of NPs and local stress distribution of tapped oil droplet/nanofluid in nanochannels are studied with coarse-grained modeling and molecular dynamic simulations. The results illustrate three motion patterns for NPs: hydrophilic NPs are more likely to adsorb on the channel and stay near the three-phase contact areas, hydrophobic NPs move inside the oil droplet as clusters and more mixed NPs are trapped at the oil-water interface. NPs in each pattern affect the flow of fluid and the interfacial thickness to various degrees. Based on the calculation of atomistic stress, the characteristic that the higher value of stress occurs at the place where NPs aggregate can be obtained. Different occurrence patterns correspond to specific local stress distribution. Significantly, in the three-phase contact area for hydrophilic NPs, the local stress distribution close to the pattern of structural disjoining pressure is observed, which proves the existence of structural disjoining pressure in molecular dynamics simulation for the first time. Our results guide the design and screen of NPs for EOR and provide a basic understanding of nanofluid applications.

Keywords: local stress distribution, nanoparticles, enhanced oil recovery, molecular dynamics simulation, trapped oil droplet, structural disjoining pressure

Procedia PDF Downloads 109

Authors: Jannes Quer, Amir Niknejad, Marcus Weber

Abstract:

Computational Drug Design is often based on Molecular Dynamics simulations of molecular systems. Molecular Dynamics can be used to simulate, e.g., the binding and unbinding event of a small drug-like molecule with regard to the active site of an enzyme or a receptor. However, the time-scale of the overall binding event is many orders of magnitude longer than the time-scale of simulation. Thus, there is a need to speed-up molecular simulations. In order to speed up simulations, the molecular dynamics trajectories have to be ”steared” out of local minimizers of the potential energy surface – the so-called metastabilities – of the molecular system. Increasing the kinetic energy (temperature) is one possibility to accelerate simulated processes. However, with temperature the entropy of the molecular system increases, too. But this kind ”stearing” is not directed enough to stear the molecule out of the minimum toward the saddle point. In this article, we give a new mathematical idea, how a potential energy surface can be changed in such a way, that entropy is kept under control while the trajectories are still steared out of the metastabilities. In order to compute the unsteared transition behaviour based on a steared simulation, we propose to use extrapolation methods. In the end we mathematically show, that our method accelerates the simulations along the direction, in which the curvature of the potential energy surface changes the most, i.e., from local minimizers towards saddle points.

Keywords: extrapolation, Eyring-Kramers, metastability, multilevel sampling

Procedia PDF Downloads 300

Authors: A. Azari, S. S. K. Seyyedi

Abstract:

One of the unaddressed and open challenges in the nano-networking is the characteristics of noise. The previous analysis, however, has concentrated on end-to-end communication model with no separate modelings for propagation channel and noise. By considering a separate signal propagation and noise model, the design and implementation of an optimum receiver will be much easier. In this paper, we justify consideration of a separate additive Gaussian noise model of a nano-communication system based on the molecular communication channel for which are applicable for MSK and MOSK modulation schemes. The presented noise analysis is based on the Brownian motion process, and advection molecular statistics, where the received random signal has a probability density function whose mean is equal to the mean number of the received molecules. Finally, the justification of received signal magnitude being uncorrelated with additive non-stationary white noise is provided.

Keywords: molecular, noise, diffusion, channel

Procedia PDF Downloads 254

Authors: Qiming Wang

Abstract:

Dynamic polymer networks (DPNs) crosslinked by dynamic bonds have received intensive attention because of their special crack-healing capability. Diverse DPNs have been synthesized using a number of dynamic bonds, including dynamic covalent bond, hydrogen bond, ionic bond, metal-ligand coordination, hydrophobic interaction, and others. Despite the promising success in the polymer synthesis, the fundamental understanding of their self-healing mechanics is still at the very beginning. Especially, a general analytical model to understand the interfacial self-healing behaviors of DPNs has not been established. Here, we develop polymer-network based analytical theories that can mechanistically model the constitutive behaviors and interfacial self-healing behaviors of DPNs. We consider that the DPN is composed of interpenetrating networks crosslinked by dynamic bonds. bonds obey a force-dependent chemical kinetics. During the self-healing process, we consider the The network chains follow inhomogeneous chain-length distributions and the dynamic polymer chains diffuse across the interface to reform the dynamic bonds, being modeled by a diffusion-reaction theory. The theories can predict the stress-stretch behaviors of original and self-healed DPNs, as well as the healing strength in a function of healing time. We show that the theoretically predicted healing behaviors can consistently match the documented experimental results of DPNs with various dynamic bonds, including dynamic covalent bonds (diarylbibenzofuranone and olefin metathesis), hydrogen bonds, and ionic bonds. We expect our model to be a powerful tool for the self-healing community to invent, design, understand, and optimize self-healing DPNs with various dynamic bonds.

Keywords: self-healing polymers, dynamic covalent bonds, hydrogen bonds, ionic bonds

Procedia PDF Downloads 153

Authors: Monika Kamocka, Radoslaw Mania

Abstract:

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

Procedia PDF Downloads 160

Authors: Paweł Stączek, Tomasz Plech, Aleksandra Strzelczyk, Katarzyna Dzitko, Monika Wujec, Edyta Kuśmierz, Piotr Paneth, Agata Paneth

Abstract:

In this contribution, we will describe the inhibitory potency of nine thiosemicarbazide derivatives against bacterial type IIA topoisomerases, their antibacterial profile, and molecular modeling evaluation. We have found that one of the tested compounds, 4-benzoyl-1-(2-methyl-furan-3-ylcarbonyl) thiosemicarbazide, remarkably inhibits the activity of S. aureus DNA gyrase with the IC50 below 5 μM. Besides, this compound displays antibacterial activity on Staphylococcus spp. and E. faecalis at non-cytotoxic concentrations in mammalian cells, with minimal inhibitory concentrations (MICs) values at 25 μg/mL. Based on the enzymatic and molecular modeling studies we propose two factors, i.e. geometry of molecule and hydrophobic/hydrophilic balance as important molecular properties for developing thiosemicarbazide derivatives as potent Staphylococcus aureus DNA gyrase inhibitors.

Keywords: bioactivity, drug design, topoisomerase, molecular modeling

Procedia PDF Downloads 534

Authors: Candida Petrogalli, Giovanni Incerti, Luigi Solazzi

Abstract:

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

Procedia PDF Downloads 549

Authors: Yuan Xu, Xun Liang, Meina Zhang

Abstract:

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

Procedia PDF Downloads 260

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

Abstract:

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

Procedia PDF Downloads 432

Authors: Shreya Sara Ittycheria, K. C. Sivakumar, Shijulal Nelson Sathi, Priya Srinivas

Abstract:

hCG, a heterodimer composed of α and β subunits, is a peptide hormone having numerous biological functions. Although hCG is expressed by placenta during pregnancy, ectopic β-hCG secretion is observed in many non-trophoblastic tumors including that of breast. In-vitro and in-vivo studies done in the lab, have proved that BRCA1 defective cancers express β-hCG and when β-hCG is expressed or supplemented, it promotes tumor progression and exhibits resistance to carboplatin and ABT888, in such cancers but not in BRCA1 wild type cancers. In cancer cells, instead of binding to its regular receptor, LH-CGR, β-hCG binds with Transforming Growth Factor Receptor 2 (TGFβRII) and phosphorylates it resulting in faster tumor progression through the Smad signaling pathway. Targeting β-hCG could be a potential therapeutic strategy for managing BRCA1 defective cancers. Here, molecular docking and dynamic simulation studies were done to identify potential small molecule inhibitors against β-hCG as there are currently no such inhibitors reported. The binding sites of TGFβRII on β-hCG were identified from the top 10 predicted complexes from Z Dock. Virtual screening of selected commercially available small molecules from various libraries such as ZINC, NCI and Life Chemicals amounting to a total of 50,025 molecules were done. Four potential small molecule inhibitors were identified, RgcbPs-1, RgcbPs-2, RgcbPs-3 and RgcbPs-4 with binding affinities -60.778 kcal/mol, -45.447 kcal/mol, -65.2268 kcal/mol and -82.040 kcal/mol respectively. Further, 100ns Molecular Dynamics (MD) simulation showed that these molecules form stable complexes with β-hCG. RgcbPs-1 maintains hydrogen bonds with Q54, L52, Q46, C100, G36, C57, C38 residues, RgcbPs-2 maintains hydrogen bonds with A83 residue, RgcbPs-3 maintains hydrogen bonds with C57, Y58, R94, G101 residues and RgcbPs-4 maintains hydrogen bonds with G36, C38, T40, C57, D99, C100, G101 and L104 residues of β-hCG all of which coincide with the TGFβRII binding site on β-hCG. These results show that these two inhibitors could be used either singly or in combination for inhibiting β-hCG from binding to TGFβRII and thereby directly inhibiting the tumorigenesis pathway.

Keywords: β-hCG, breast cancer, dynamic simulations, molecular docking, small molecule inhibitors, virtual screening.

Procedia PDF Downloads 72

Authors: Masoud Abedini, Azrul A. Mutalib

Abstract:

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

Procedia PDF Downloads 526

Authors: David Idiata

Abstract:

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

Procedia PDF Downloads 338

Authors: Manel Boulakoud, Abdelkader Chouaih, Fodil Hamzaoui

Abstract:

In the present work we are interested in the determination of the Molecular electrostatic potential (MEP) in Z-3N(2-Ethoxyphenyl), 2-N’(2-Ethoxyphenyl) imino thiazolidin-4-one molecule by ab initio and Density Functional Theory (DFT) in the ground state. The MEP is related to the electronic density and is a very useful descriptor in understanding sites for electrophilic attack and nucleophilic reactions as well as hydrogen bonding interactions. First, geometry optimization was carried out using Hartree–Fock (HF) and DFT methods with 6-311G(d,p) basis set. In order to get more information on the molecule, its stability has been analyzed by natural bond orbital (NBO) analysis. Mulliken population analyses have been calculated. Finally, the molecular electrostatic potential (MEP) and HOMO-LUMO energy levels have been performed. The calculated HOMO and LUMO energies show also the charge transfer within the molecule. The energy gap obtained is about 4 eV which explain the stability of the studied compound. The obtained molecular electrostatic potential from the two methods confirms the nature of the electron charge transfer at the molecular shell and locate the electropositive part and the electronegative part in molecular scale of the title compound.

Keywords: DFT, ab initio, HOMO-LUMO, organic compounds

Procedia PDF Downloads 502

Authors: Efendi Zaenudin, Chien-Hung Huang, Ka-Lok Ng

Abstract:

Essential genes play an important role in the survival of an organism. It has been shown that cancer-associated essential genes are genes necessary for cancer cell proliferation, where these genes are potential therapeutic targets. Also, it was demonstrated that mutations of the cancer-associated essential genes give rise to the resistance of immunotherapy for patients with tumors. In the present study, we focus on studying the biological effects of the essential genes from a network perspective. We hypothesize that one can analyze a biological molecular network by decomposing it into both three-node and four-node digraphs (subgraphs). These network subgraphs encode the regulatory interaction information among the network’s genetic elements. In this study, the frequency of occurrence of the subgraph-associated essential genes in a molecular network was quantified by using the statistical parameter, odds ratio. Biological effects of subgraph-associated essential genes are discussed. In summary, the subgraph approach provides a systematic method for analyzing molecular networks and it can capture useful biological information for biomedical research.

Keywords: biological molecular networks, essential genes, graph theory, network subgraphs

Procedia PDF Downloads 126

Authors: Ahmed Rashad Harb Riad Ismail

Abstract:

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

Procedia PDF Downloads 300

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

Abstract:

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

Procedia PDF Downloads 429

Authors: Shakir Mamedov, Tukezban Hasanova

Abstract:

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

Procedia PDF Downloads 368

Authors: Sakiru Badmos, David R. Cole, Alberto Striolo

Abstract:

It is known that confinement in nm-size pores affects many structural and transport properties of water and co-existing volatile species. Of particular interest for fluids in sub-surface systems, in catalysis, and in separations are reports that confinement can enhance the solubility of gases in water. Equilibrium molecular dynamics simulations were performed for aqueous H₂S confined in slit-shaped silica pores at 313K. The effect of pore width on the H₂S solubility in water was investigated. Other properties of interest include the molecular distribution of the various fluid molecules within the pores, the hydration structure for solvated H₂S molecules, and the dynamical properties of the confined fluids. The simulation results demonstrate that confinement reduces the H₂S solubility in water and that the solubility increases with pore size. Analysis of spatial distribution functions suggests that these results are due to perturbations on the coordination of water molecules around H₂S due to confinement. Confinement is found to dampen the dynamical properties of aqueous H₂S as well. Comparing the results obtained for aqueous H₂S to those reported elsewhere for aqueous CH₄, it can be concluded that H₂S permeates hydrated slit-shaped silica nano-pores faster than CH₄. In addition to contributing to better understanding the behavior of fluids in subsurface formations, these observations could also have important implications for developing new natural gas sweetening technologies.

Keywords: confinement, interfacial properties, molecular dynamic simulation, sub-surface formations

Procedia PDF Downloads 138

Authors: Mohamed Roudane

Abstract:

The objective of this study is to know the dynamic behavior of a multi swirling jet used for air conditioning inside a room. To conduct this study, we designed a facility to ensure proper conditions of confinement in which we placed five air blowing devices with adjustable vanes, providing multiple swirling turbulent jets. The jets were issued in the same direction and the same spacing defined between them. This study concerned the numerical simulation of the dynamic mixing of confined swirling multi-jets, and examined the influence of important parameters of a swirl diffuser system on the dynamic performance characteristics. The CFD investigations are carried out by a hybrid mesh to discretize the computational domain. In this work, the simulations have been performed using the finite volume method and FLUENT solver, in which the standard k-ε RNG turbulence model was used for turbulence computations.

Keywords: simulation, dynamic behavior, swirl, turbulent jet

Procedia PDF Downloads 369

Authors: Zoltan Theisz, Gergely Mezei

Abstract:

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

Procedia PDF Downloads 333

Authors: R. Ziaie Moayed, M. Alibolandi

Abstract:

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

Procedia PDF Downloads 210

Authors: Changwon Kwak, Innjoon Park, Dongin Jang

Abstract:

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

Procedia PDF Downloads 228

Authors: I-Ling Chang, Jer-An Chen

Abstract:

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

Procedia PDF Downloads 374

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

Abstract:

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

Procedia PDF Downloads 50

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

Abstract:

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

Procedia PDF Downloads 113