Search results for: molecular dynamic simulation

Authors: T. A. Shahul Hameed, P. Predeep, Anju Iqbal, M. R. Baiju

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Research and development in organic photovoltaic cells and Organic Light Emitting Diodes have gained wider acceptance due to the advent of many advanced techniques to enhance the efficiency and operational hours. Here we report our work on design, simulation and characterizationracterize the bulk heterojunction organic photo cell and polymer light emitting diodes in different layer configurations using ATLAS, a licensed device simulation tool. Bulk heterojuction and multilayer devices were simulated for comparing their performance parameters.

Keywords: HOMO, LUMO, PLED, OPV

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Authors: Mergim Gasia, Bojan Milovanovica, Sanjin Gumbarevic

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Better energy performance of the building envelope is one of the most important aspects of energy savings if the goals set by the European Union are to be achieved in the future. Dynamic heat transfer simulations are being used for the calculation of building energy consumption because they give more realistic energy demands compared to the stationary calculations that do not take the building’s thermal mass into account. Software used for these dynamic simulation use methods that are based on the analytical models since numerical models are insufficient for longer periods. The analytical models used in this research fall in the category of the conduction transfer functions (CTFs). Two methods for calculating the CTFs covered by this research are the Laplace method and the State-Space method. The literature review showed that the main disadvantage of these methods is that they are inadequate for heavyweight façade elements and shorter time periods used for the calculation. The algorithms for both the Laplace and State-Space methods are implemented in Mathematica, and the results are compared to the results from EnergyPlus and TRNSYS since these software use similar algorithms for the calculation of the building’s energy demand. This research aims to check the efficiency of the Laplace and the State-Space method for calculating the building’s energy demand for heavyweight building elements and shorter sampling time, and it also gives the means for the improvement of the algorithms used by these methods. As the reference point for the boundary heat flux density, the finite difference method (FDM) is used. Even though the dynamic heat transfer simulations are superior to the calculation based on the stationary boundary conditions, they have their limitations and will give unsatisfactory results if not properly used.

Keywords: Laplace method, state-space method, conduction transfer functions, finite difference method

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Authors: Seyed Sadegh Naseralavi, Sadegh Balaghi, Ehsan Khojastehfar

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Time history dynamic analysis of structures is considered as an exact method while being computationally intensive. Filtration of earthquake strong ground motions applying wavelet transform is an approach towards reduction of computational efforts, particularly in optimization of structures against seismic effects. Wavelet transforms are categorized into continuum and discrete transforms. Since earthquake strong ground motion is a discrete function, the discrete wavelet transform is applied in the present paper. Wavelet transform reduces analysis time by filtration of non-effective frequencies of strong ground motion. Filtration process may be repeated several times while the approximation induces more errors. In this paper, strong ground motion of earthquake has been filtered once applying each wavelet. Strong ground motion of Northridge earthquake is filtered applying various wavelets and dynamic analysis of sampled shear and moment frames is implemented. The error, regarding application of each wavelet, is computed based on comparison of dynamic response of sampled structures with exact responses. Exact responses are computed by dynamic analysis of structures applying non-filtered strong ground motion.

Keywords: wavelet transform, computational error, computational duration, strong ground motion data

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Authors: Tzu-Hsuan Lei, Shu-Chien Wu, Kuang-Che Lo, Shu-Chi Liu, Yu-Cheng Liu

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The focus of this study was on the effects of air propagation associated with vented holes on acoustic resistance properties. A cylindrical hole with diameter and depth of 0.7 mm and 1.0 mm, respectively, was the research target. By constructing a finite element analytical model of its sound field properties, the acoustic-specific airflow resistance relationships were obtained for the differences in sound pressure and flow velocity at the two ends of this vented hole. In addition, the acoustic properties of this vented hole were included in the in-ear earphone simulation model to complete the sound pressure curve simulation analysis of the in-ear earphone system with a vented hole of corresponding size. Then, the simulation results were compared with actual measurements obtained from the standard system. Based on the results, when the in-ear earphone vented hole simulation model considered the simulated specific airflow resistance values of this cylindrical hole, the overall simulated sound pressure performance was highly consistent with that of measured values. The difference in the first peak values of sound pressure at mid-to-low frequencies was reduced from 5.64% when the simulation model did not consider the specific airflow resistance of the cylindrical hole to 1.18%, and the accuracy of the overall simulation was around 70%. This indicates the importance of the acoustic resistance properties of vented holes. Moreover, as specific airflow resistance values were able to be further quantified, the accuracy of the entire in-ear earphone simulation was ultimately and effectively elevated.

Keywords: specific airflow resistance, vented holes, in-ear earphone, finite element method

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Authors: Igor B. Sivaev

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Design of molecular machines is an extraordinary growing and very important area of research that it was recognized by awarding Sauvage, Stoddart and Feringa the Nobel Prize in Chemistry in 2016 'for the design and synthesis of molecular machines'. Based on the type of motion being performed, molecular machines can be divided into two main types: molecular motors and molecular switches. Molecular switches are molecules or supramolecular complexes having bistability, i.e., the ability to exist in two or more stable forms, among which may be reversible transitions under external influence (heating, lighting, changing the medium acidity, the action of chemicals, exposure to magnetic or electric field). Molecular switches are the main structural element of any molecular electronics devices. Therefore, the design and the study of molecules and supramolecular systems capable of performing mechanical movement is an important and urgent problem of modern chemistry. There is growing interest in molecular switches and other devices of molecular electronics based on transition metal complexes; therefore choice of suitable stable organometallic unit is of great importance. An example of such unit is bis(dicarbollide) complexes of transition metals [3,3’-M(1,2-C₂B₉H₁₁)₂]ⁿ⁻. The control on the ligand rotation in such complexes can be reached by introducing substituents which could provide stabilization of certain rotamers due to specific interactions between the ligands, on the one hand, and which can participate as Lewis bases in complex formation with external metals resulting in a change in the rotation angle of the ligands, on the other hand. A series of isomeric methyl sulfide derivatives of cobalt bis(dicarbollide) complexes containing methyl sulfide substituents at boron atoms in different positions of the pentagonal face of the dicarbollide ligands [8,8’-(MeS)₂-3,3’-Co(1,2-C₂B₉H₁₀)₂]⁻, rac-[4,4’-(MeS)₂-3,3’-Co(1,2-C₂B₉H₁₀)₂]⁻ and meso-[4,7’-(MeS)₂-3,3’-Co(1,2-C₂B₉H₁₀)₂]⁻ were synthesized by the reaction of CoCl₂ with the corresponding methyl sulfide carborane derivatives [10-MeS-7,8-C₂B₉H₁₁)₂]⁻ and [10-MeS-7,8-C₂B₉H₁₁)₂]⁻. In the case of asymmetrically substituted cobalt bis(dicarbollide) complexes the corresponding rac- and meso-isomers were successfully separated by column chromatography as the tetrabutylammonium salts. The compounds obtained were studied by the methods of ¹H, ¹³C, and ¹¹B NMR spectroscopy, single crystal X-ray diffraction, cyclic voltammetry, controlled potential coulometry and quantum chemical calculations. It was found that in the solid state, the transoid- and gauche-conformations of the 8,8’- and 4,4’-isomers are stabilized by four intramolecular CH···S(Me)B hydrogen bonds each one (2.683-2.712 Å and 2.709-2.752 Å, respectively), whereas gauche-conformation of the 4,7’-isomer is stabilized by two intramolecular CH···S hydrogen bonds (2.699-2.711 Å). The existence of the intramolecular CH·S(Me)B hydrogen bonding in solutions was supported by the 1H NMR spectroscopy. These data are in a good agreement with results of the quantum chemical calculations. The corresponding iron and nickel complexes were synthesized as well. The reaction of the methyl sulfide derivatives of cobalt bis(dicarbollide) with various labile transition metal complexes results in rupture of intramolecular hydrogen bonds and complexation of the methyl sulfide groups with external metal. This results in stabilization of other rotational conformation of cobalt bis(dicarbollide) and can be used in design of molecular switches. This work was supported by the Russian Science Foundation (16-13-10331).

Keywords: molecular switches, NMR spectroscopy, single crystal X-ray diffraction, transition metal bis(dicarbollide) complexes, quantum chemical calculations

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Authors: Young June Yoon

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We will present four different topics in estimating the mechanical properties of biological tissues. First we elucidate the viscoelastic behavior of collagen molecules whose diameter is a couple of nanometers. By using the molecular dynamics simulation, we observed the viscoelastic behavior in different pulling velocity. Second, the protein layer, so called ‘sheath’ in enamel microstructure reduces the stress concentration in enamel minerals. We examined the result by using the finite element methods. Third, the anisotropic elastic constants of dentin are estimated by micromechanical analysis and estimated results are close to the experimentally measured data. Last, new formulation between the fabric tensor and the wave velocity is established for calcaneus by employing the poroelasticity. This formulation can be simply used for future experiments.

Keywords: tissues, mechanics, mechanical properties, wave propagation

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Authors: Ali M. EL-Soll

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Physical properties of Sarir waxy crude oil was investigated, pour-point was determined using ASTM D-79 procedure, paraffin content and carbon number distribution of the paraffin was determined using gas liquid Chromatography(GLC), polymeric additives were prepared and their structures were confirmed using IR spectrophotometer. The molecular weight and molecular weigh distribution of these additives were determined by gel permeation chromatography (GPC). the performance of the synthesized additives as pour-point depressants was evaluated, for the mentioned crude oil.

Keywords: sarir, waxy, crude, pour point, depressants

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Authors: A. Didaoui, N. Benhalima, M. Elkeurti, A. Chouaih, F. Hamzaoui

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The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G(d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G(d,p) method show good agreement with experimental X-ray data. The polarizability and first order hyperpolarizability of the title molecule were calculated and interpreted. The intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 03 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that N-(2-Methylphenyl)-2-nitrobenzenesulfonamide molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, Gaussian 03, NLO, N-(2-Methylphenyl)-2-nitrobenzenesulfonamide, polarizability

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Authors: Strahinja Kovačević, Sanja Podunavac-Kuzmanović, Lidija Jevrić, Milica Karadžić

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The present study is based on the quantitative structure-activity relationship (QSAR) analysis of eighteen compounds with anti-prion activity. The structures and anti-prion activities (expressed in response units, RU%) of the analyzed compounds are taken from CHEMBL database. In the first step of analysis 85 molecular descriptors were calculated and based on them the hierarchical cluster analysis (HCA) and principal component analysis (PCA) were carried out in order to detect potential significant similarities or dissimilarities among the studied compounds. The calculated molecular descriptors were physicochemical, lipophilicity and ADMET (absorption, distribution, metabolism, excretion and toxicity) descriptors. The first stage of the QSAR analysis was simple linear regression modeling. It resulted in one acceptable model that correlates Henry's law constant with RU% units. The obtained 2D-QSAR model was validated by cross-validation as an internal validation method. The validation procedure confirmed the model’s quality and therefore it can be used for prediction of anti-prion activity. The next stage of the analysis of anti-prion activity will include 3D-QSAR and molecular docking approaches in order to select the most promising compounds in treatment of prion diseases. These results are the part of the project No. 114-451-268/2016-02 financially supported by the Provincial Secretariat for Science and Technological Development of AP Vojvodina.

Keywords: anti-prion activity, chemometrics, molecular modeling, QSAR

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Authors: Paul Rowley, Adam Thirkill, Nick Doylend, Philip Leicester, Becky Gough

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The dynamic performance of all energy generation technologies is impacted to varying degrees by the stochastic properties of the wider system within which the generation technology is located. This stochasticity can include the varying nature of ambient renewable energy resources such as wind or solar radiation, or unpredicted changes in energy demand which impact upon the operational behaviour of thermal generation technologies. An understanding of these stochastic impacts are especially important in contexts such as highly distributed (or embedded) generation, where an understanding of issues affecting the individual or aggregated performance of high numbers of relatively small generators is especially important, such as in ESCO projects. Probabilistic evaluation of monitored or simulated performance data is one technique which can provide an insight into the dynamic performance characteristics of generating systems, both in a prognostic sense (such as the prediction of future performance at the project’s design stage) as well as in a diagnostic sense (such as in the real-time analysis of underperforming systems). In this work, we describe the development, application and outcomes of a new approach to the acquisition of datasets suitable for use in the subsequent performance and impact analysis (including the use of Bayesian approaches) for a number of distributed generation technologies. The application of the approach is illustrated using a number of case studies involving domestic and small commercial scale photovoltaic, solar thermal and natural gas boiler installations, and the results as presented show that the methodology offers significant advantages in terms of plant efficiency prediction or diagnosis, along with allied environmental and social impacts such as greenhouse gas emission reduction or fuel affordability.

Keywords: renewable energy, dynamic performance simulation, Bayesian analysis, distributed generation

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Authors: Sahba Paktinat, Afshin Salajeghe, Mir Ali Seyyedi, Yousef Rastegari

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Service Oriented Architecture (SOA) allows modeling of dynamic interaction between incongruous providers, which enables governing the development of complex applications. However, implementation of SOA comes with some challenges, including its adaptability and robustness. Dynamism is inherent to the nature of service-based applications and of their running environment. These factors lead to necessity for dynamic adaptation. In this paper, we try to describe basics and main structure of SOA adaptation process with a conceptual view to this issue. In this survey, we will review the relevant adaptation approaches. This paper allows studying how different approaches deal with service oriented architecture adaptation life-cycle and provides basic guidelines for their analysis, evaluation and comparison.

Keywords: context-aware, dynamic adaptation, quality of services, service oriented architecture, service based application

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Authors: Atiwat Khatpibunchai, Taweesak Kritjaroen

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A social enterprise is the innovative hybrid organizations where its ultimate goal is to generate revenue and use it as a fund to solve the social and environmental problem. Although the evidence shows the clear value of economic, social and environmental aspects, the limitations of most of the social enterprises are the expanding impact of social and environmental aspects through the normal market mechanism. This is because the major sources of revenues of social enterprises derive from the business advocates who merely wish to support society and environment by using products and services of social enterprises rather than expect the satisfaction and the distinctive advantage of products and services. Thus, social enterprises cannot reach the achievement as other businesses do. The relevant concepts from the literature review revealed that dynamic capability is the ability to sense, integrate and reconfigure internal resources and utilize external resources to adapt to changing environments, create innovation and achieve competitive advantage. The objective of this research is to study the influence of dynamic capability that affects competitive advantage and sustainable performance, as well as to determine important elements of dynamic capability. The researchers developed a conceptual model from the related concepts and theories of dynamic capability. A conceptual model will support and show the influence of dynamic capability on competitive advantage and sustainable performance of social enterprises. The 230 organizations in South-East Asia served as participants in this study. The results of the study were analyzed by the structural equation model (SEM) and it was indicated that research model is consistent with empirical research. The results also demonstrated that dynamic capability has a direct and indirect influence on competitive advantage and sustainable performance. Moreover, it can be summarized that dynamic capability consists of the five elements: 1) the ability to sense an opportunity; 2) the ability to seize an opportunity; 3) the ability to integrate resources; 4) the ability to absorb resources; 5) the ability to create innovation. The study recommends that related sectors can use this study as a guideline to support and promote social enterprises. The focus should be pointed to the important elements of dynamic capability that are the development of the ability to transform existing resources in the organization and the ability to seize opportunity from changing market.

Keywords: dynamic capability, social enterprise, sustainable competitive advantage, sustainable performance

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Authors: Mohammad H. Almomani

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In this paper, we argue the effect of the initial sample size, and the increment in simulation samples on the performance of a sequential approach that used in selecting the top m designs when the number of alternative designs is very large. The sequential approach consists of two stages. In the first stage the ordinal optimization is used to select a subset that overlaps with the set of actual best k% designs with high probability. Then in the second stage the optimal computing budget is used to select the top m designs from the selected subset. We apply the selection approach on a generic example under some parameter settings, with a different choice of initial sample size and the increment in simulation samples, to explore the impacts on the performance of this approach. The results show that the choice of initial sample size and the increment in simulation samples does affect the performance of a selection approach.

Keywords: Large Scale Problems, Optimal Computing Budget Allocation, ordinal optimization, simulation optimization

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Authors: Chuan-Wen Liu, Min-Hsien Liu, Chung-Chieh Tai, Bing-Cheng Kuo, Cheng-Lung Chen, Huazhen Shen

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A recent surge in research on magnetic radar absorbing materials (RAMs) has presented researchers with new opportunities and challenges. This study was performed to gain a better understanding of the wave-absorbing phenomenon of magnetic RAMs. First, we hypothesized that the absorbing phenomenon is dependent on the particle shape. Using the Material Studio program and the micro-dot magnetic dipoles (MDMD) method, we obtained results from magnetic RAMs to support this hypothesis. The total MDMD energy of disk-like iron particles was greater than that of spherical iron particles. In addition, the particulate aggregation phenomenon decreases the wave-absorbance, according to both experiments and computational data. To conclude, this study may be of importance in terms of explaining the wave- absorbing characteristic of magnetic RAMs. Combining molecular dynamics simulation results and the theory of magnetization of magnetic dots, we investigated the magnetic properties of iron materials with different particle shapes and degrees of aggregation under external magnetic fields. The MDMD of the materials under magnetic fields of various strengths were simulated. Our results suggested that disk-like iron particles had a better magnetization than spherical iron particles. This result could be correlated with the magnetic wave- absorbing property of iron material.

Keywords: wave-absorbing property, magnetic material, micro-dot magnetic dipole, particulate aggregation

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Authors: Hasibe Berfu Demi̇r, Şakir Esnaf

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In the past decade, extensive improvements have been done in electrical grid infrastructures. It is very important to make plans on supply, demand, transmission, distribution and pricing for the development of the electricity energy sector. Based on this perspective, in this study, Stackelberg game approach is proposed for demand participation management (DRM), which has become an important component in the smart grid to effectively reduce power generation costs and user bills. The purpose of this study is to examine electricity consumption from a dynamic pricing perspective. The results obtained were compared with the current situation and the results were interpreted.

Keywords: lectricity, stackelberg, smart grid, demand response managment, dynamic pricing

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Authors: Mohamed Khiatine, Ramdane Bahar

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The research performed during the last years has revealed that the seismic response of the soilis significantly non linear and hysteresis to the deformationsitundergoes during earthquakes and notably during violent shaking. This nonlinear behavior of soils can be characterized by curves showing the evolution of shearmodulus and damping versus distortion. Also, in this context, geotechnical seismic engineering problems often require the characterization of dynamic soil properties over a wide range of deformation. This determination of dynamic soil properties is key to predict the seismic response of soils for important civil engineering structures. This communication discusses a numerical analysis method for evaluating the nonlinear dynamic properties of soils in Algeriausing the FLAC2D software and the database resulting from geophysical and geotechnical studies when laboratory dynamic tests are not available. The nonlinear model proposed by Ramberg-Osgood and limited by the Mohr-coulomb criterion is used.

Keywords: degradation, shear modulus, damping, ramberg-osgood, numerical analysis.

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Authors: Luiz Carlos Wrobel, Matjaz Hribersek, Jure Marn, Jurij Iljaz

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Dynamic thermography has been clinically proven to be a valuable diagnostic technique for skin tumor detection as well as for other medical applications such as breast cancer diagnostics, diagnostics of vascular diseases, fever screening, dermatological and other applications. Thermography for medical screening can be done in two different ways, observing the temperature response under steady-state conditions (passive or static thermography), and by inducing thermal stresses by cooling or heating the observed tissue and measuring the thermal response during the recovery phase (active or dynamic thermography). The numerical modelling of heat transfer phenomena in biological tissue during dynamic thermography can aid the technique by improving process parameters or by estimating unknown tissue parameters based on measured data. This paper presents a nonlinear numerical model of multilayer skin tissue containing a skin tumor, together with the thermoregulation response of the tissue during the cooling-rewarming processes of dynamic thermography. The model is based on the Pennes bioheat equation and solved numerically by using a subdomain boundary element method which treats the problem as axisymmetric. The paper includes computational tests and numerical results for Clark II and Clark IV tumors, comparing the models using constant and temperature-dependent thermophysical properties, which showed noticeable differences and highlighted the importance of using a local thermoregulation model.

Keywords: boundary element method, dynamic thermography, static thermography, skin tumor diagnostic

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Authors: Sheam-Chyun Lin, Wei-Kai Chen, Hung-Cheng Yen, Yung-Jen Cheng, Yu-Cheng Chen

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Result from the constant dwindle in natural resources, the alternative way to reduce the costs in our daily life would be urgent to be found in the near future. As the ancient technique based on the theory of solar chimney since roman times, the double-skin façade are simply composed of two large glass panels in purpose of daylighting and also natural ventilation in the daytime. Double-skin façade is generally installed on the exterior side of buildings as function as the window, so there’s always a huge amount of passive solar energy the façade would receive to induce the airflow every sunny day. Therefore this article imposes a domestic double-skin window for residential usage and attempts to improve the volume flow rate inside the cavity between the panels by the frame geometry design, the installation of outlet guide plate and the solar energy collection system. Note that the numerical analyses are applied to investigate the characteristics of flow field, and the boundary conditions in the simulation are totally based on the practical experiment of the original prototype. Then we redesign the prototype from the knowledge of the numerical results and fluid dynamic theory, and later the experiments of modified prototype will be conducted to verify the simulation results. The velocities at the inlet of each case are increase by 5%, 45% and 15% from the experimental data, and also the numerical simulation results reported 20% improvement in volume flow rate both for the frame geometry design and installation of outlet guide plate.

Keywords: solar energy, double-skin façades, thermal buoyancy, fluid machinery

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Authors: M. F. Elzarei, A. M. Alseaf

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Hundred uncorrelated animal and thirty six markers were used in this study to study the molecular characterization of Saudi native Ardi goat (BM18189, ILSTS030, INRA005, OarFCB48, BM2113, ILSTS033, INRA023, RM088, CSRD247, ILSTS034, INRA063, SRCRSP1, ILSTS002, ILSTS044, INRA172, SRCRSP5, ILSTS005, ILSTS049, MAF70, SRCRSP8, ILSTS011, ILSTS058, OarAE54, SRCRSP9, ILSTS019, ILSTS059, OARCP34, TGLA53, ILSTS022, ILSTS082, OARE129, TGLA73, ILSTS029, ILSTS087, OARE193, and RM004). Ardi goat showed high variability. The mean number of alleles per locus ranged from 5 in SRCRSP1 locus to 13.5 in CSRD247 locus. Gene diversities varied within a wide range, from 0.53 in ILSTS002 locus to 0.86 in RM088 locus. Hardy-Weinberg equilibrium was tested in order to evaluate the significance of inbreeding occurring in each locus in Ardi population. Only SRCRSP9, INRA005, ILSTS030 loci showed significance in this way.

Keywords: molecular characterization, microsatellite markers, Ardi goats, Hardy-Weinberg equilibrium

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Authors: Sinethemba Yakobi, Lindiwe Zuma, Ofentse Pooe

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Gonococcal infections present a notable public health issue, and the major approach for treatment involves using β-lactam antibiotics that specifically target penicillin-binding protein 2 (PBP2) in Neisseria gonorrhoeae. This study examines the influence of flavonoids, namely rutin, on the structural changes of PBP2 in both penicillin-resistant (FA6140) and penicillin-susceptible (FA19) strains. The research clarifies the structural effects of particular mutations, such as inserting an aspartate residue at position 345 (Asp-345a) in the PBP2 protein. The strain FA6140, which is resistant to penicillin, shows specific changes that lead to a decrease in penicillin binding. These mutations, namely P551S and F504L, significantly impact the pace at which acylation occurs and the stability of the strain under high temperatures. Molecular docking analyses investigate the antibacterial activities of rutin and other phytocompounds, emphasizing its exceptional binding affinity and potential as an inhibitor of PBP2. Quercetin and protocatechuic acid have encouraging antibacterial effectiveness, with quercetin displaying characteristics similar to those of drugs. Molecular dynamics simulations offer a detailed comprehension of the interactions between flavonoids and PBP2, highlighting rutin's exceptional antioxidant effects and strong affinity for the substrate binding site. The study's wider ramifications pertain to the pressing requirement for antiviral treatments in the context of the ongoing COVID-19 epidemic. Flavonoids have a strong affinity for binding to PBP2, indicating their potential as inhibitors to impair cell wall formation in N. gonorrhoeae. Ultimately, this study provides extensive knowledge on the interactions between proteins and ligands, the dynamics of the structure, and the ability of flavonoids to combat penicillin-resistant N. gonorrhoeae bacteria. The verified simulation outcomes establish a basis for creating potent inhibitors and medicinal therapies to combat infectious illnesses.

Keywords: phytochemicals, penicillin-binding protein 2, gonococcal infection, ligand-protein interaction, binding energy, neisseria gonorrhoeae FA19, neisseria gonorrhoeae FA6140, flavonoids

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Authors: Wenjing Ding, Weiwei Shan, Zijuan, Wang, Chao He

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Liquid spray heat exchanger is the critical equipment of temperature regulating system by gaseous nitrogen which realizes the environment temperature in the range of -180 ℃~+180 ℃. Liquid nitrogen is atomized into smaller liquid drops through liquid nitrogen sprayer and then contacts with gaseous nitrogen to be cooled. By adjusting the pressure of liquid nitrogen and gaseous nitrogen, the flowrate of liquid nitrogen is changed to realize the required outlet temperature of heat exchanger. The temperature accuracy of shrouds is ±1 ℃. Liquid nitrogen spray heat exchanger is simulated by CATIA, and the numerical simulation is performed by FLUENT. The comparison between the tests and numerical simulation is conducted. Moreover, the results help to improve the design of liquid nitrogen spray heat exchanger.

Keywords: liquid nitrogen spray, temperature regulating system, heat exchanger, numerical simulation

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Authors: Asma Ahmed Aljohani, Mohammed Orif

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The concentration of polycyclic aromatic hydrocarbons (PAH) in clam (A. glabrata) was examined in samples collected from Alseef Beach, 30 km south of Jeddah city. Gas chromatography-mass spectrometry (GC-MS) was used to analyse the 14 PAHs. The concentration of total PAHs was found to range from 11.521 to 40.149 ng/gdw with a mean concentration of 21.857 ng/gdw, which is lower compared to similar studies. The lower molecular weight PAHs with three rings comprised 18.14% of the total PAH concentrations in the clams, while the high molecular weight PAHs with four rings, five rings, and six rings account for 81.86%. Diagnostic ratios for PAH source distinction suggested pyrogenic or anthropogenic sources.

Keywords: bivalves, biomonitoring, hydrocarbons, PAHs

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Authors: Jawid Ahmad Baktash, Tadashi Shiroma, Tomokazu Nagata, Yuji Taniguchi, Morikazu Nakamura

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The goal of this paper is to explore the use of formal methods for Dynamic Routing, The purpose of network communication with dynamic routing is sending a massage from one node to others by using pacific protocols. In dynamic routing connections are possible based on protocols of Distance vector (Routing Information Protocol, Border Gateway protocol), Link State (Open Shortest Path First, Intermediate system Intermediate System), Hybrid (Enhanced Interior Gateway Routing Protocol). The responsibility for proper verification becomes crucial with Dynamic Routing. Formal methods can play an essential role in the Routing, development of Networks and testing of distributed systems. Event-B is a formal technique consists of describing rigorously the problem; introduce solutions or details in the refinement steps to obtain more concrete specification, and verifying that proposed solutions are correct. The system is modeled in terms of an abstract state space using variables with set theoretic types and the events that modify state variables. Event-B is a variant of B, was designed for developing distributed systems. In Event-B, the events consist of guarded actions occurring spontaneously rather than being invoked. The invariant state properties must be satisfied by the variables and maintained by the activation of the events.

Keywords: dynamic rout RIP, formal method, event-B, pro-B

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Authors: Ning Chang, Zelong Yuan, Yunpeng Wang, Jianchun Wang

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The utilization of Large Eddy Simulation (LES) has been extensive in turbulence research. LES concentrates on resolving the significant grid-scale motions while representing smaller scales through subfilter-scale (SFS) models. The deconvolution model, among the available SFS models, has proven successful in LES of engineering and geophysical flows. Nevertheless, the thorough investigation of how sub-filter scale dynamics and filter anisotropy affect SFS modeling accuracy remains lacking. The outcomes of LES are significantly influenced by filter selection and grid anisotropy, factors that have not been adequately addressed in earlier studies. This study examines two crucial aspects of LES: Firstly, the accuracy of direct deconvolution models (DDM) is evaluated concerning sub-filter scale (SFS) dynamics across varying filter-to-grid ratios (FGR) in isotropic turbulence. Various invertible filters are employed, including Gaussian, Helmholtz I and II, Butterworth, Chebyshev I and II, Cauchy, Pao, and rapidly decaying filters. The importance of FGR becomes evident as it plays a critical role in controlling errors for precise SFS stress prediction. When FGR is set to 1, the DDM models struggle to faithfully reconstruct SFS stress due to inadequate resolution of SFS dynamics. Notably, prediction accuracy improves when FGR is set to 2, leading to accurate reconstruction of SFS stress, except for cases involving Helmholtz I and II filters. Remarkably high precision, nearly 100%, is achieved at an FGR of 4 for all DDM models. Furthermore, the study extends to filter anisotropy and its impact on SFS dynamics and LES accuracy. By utilizing the dynamic Smagorinsky model (DSM), dynamic mixed model (DMM), and direct deconvolution model (DDM) with anisotropic filters, aspect ratios (AR) ranging from 1 to 16 are examined in LES filters. The results emphasize the DDM’s proficiency in accurately predicting SFS stresses under highly anisotropic filtering conditions. Notably high correlation coefficients exceeding 90% are observed in the a priori study for the DDM’s reconstructed SFS stresses, surpassing those of the DSM and DMM models. However, these correlations tend to decrease as filter anisotropy increases. In the a posteriori analysis, the DDM model consistently outperforms the DSM and DMM models across various turbulence statistics, including velocity spectra, probability density functions related to vorticity, SFS energy flux, velocity increments, strainrate tensors, and SFS stress. It is evident that as filter anisotropy intensifies, the results of DSM and DMM deteriorate, while the DDM consistently delivers satisfactory outcomes across all filter-anisotropy scenarios. These findings underscore the potential of the DDM framework as a valuable tool for advancing the development of sophisticated SFS models for LES in turbulence research.

Keywords: deconvolution model, large eddy simulation, subfilter scale modeling, turbulence

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Authors: Kawser Ahmed, K. Bousson, Milca F. Coelho

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4D flight trajectory optimization is one of the key ingredients to improve flight efficiency and to enhance the air traffic capacity in the current air traffic management (ATM). The present paper explores the iterative dynamic programming (IDP) as a potential numerical optimization method for 4D flight trajectory optimization. IDP is an iterative version of the Dynamic programming (DP) method. Due to the numerical framework, DP is very suitable to deal with nonlinear discrete dynamic systems. The 4D waypoint representation of the flight trajectory is similar to the discretization by a grid system; thus DP is a natural method to deal with the 4D flight trajectory optimization. However, the computational time and space complexity demanded by the DP is enormous due to the immense number of grid points required to find the optimum, which prevents the use of the DP in many practical high dimension problems. On the other hand, the IDP has shown potentials to deal successfully with high dimension optimal control problems even with a few numbers of grid points at each stage, which reduces the computational effort over the traditional DP approach. Although the IDP has been applied successfully in chemical engineering problems, IDP is yet to be validated in 4D flight trajectory optimization problems. In this paper, the IDP has been successfully used to generate minimum length 4D optimal trajectory avoiding any obstacle in its path, such as a no-fly zone or residential areas when flying in low altitude to reduce noise pollution.

Keywords: 4D waypoint navigation, iterative dynamic programming, obstacle avoidance, trajectory optimization

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Authors: Xupin Zhang, Maria Caterina Bramati, Enrest Fokoue

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Understanding the career placement of graduates from the university is crucial for both the qualities of education and ultimate satisfaction of students. In this research, we adapt the capabilities of dynamic Bayesian networks to characterize and predict students’ job placement using data from various universities. We also provide elements of the estimation of the indicator (score) of the strength of the network. The research focuses on overall findings as well as specific student groups including international and STEM students and their insight on the career path and what changes need to be made. The derived Bayesian network has the potential to be used as a tool for simulating the career path for students and ultimately helps universities in both academic advising and career counseling.

Keywords: dynamic bayesian networks, indicator estimation, job placement, social networks

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Authors: A. Douka, S. Vouyiouka, L. M. Papaspyridi, D. Korres, C. Papaspyrides

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A "green" process was studied for the preparation of partially renewable aliphatic polyesters based on 1,4-butanediol and 1,8-octanediol with various diacids and derivatives, namely diethyl succinate, adipic acid, sebacic acid, 1,12-dodecanedioic acid and 1,14-tetradecanedioic acid. A first step of enzymatic prepolymerization was carried out in the presence of two different solvents, toluene and diphenylether, applying molecular sieves and vacuum, respectively, to remove polycondensation by-products. Poly(octylene adipate) (PE 8.6), poly(octylene dodecanate)(PE 8.12) and poly(octylene tetradecanate) (PE 8.14) were firstly enzymatically produced in toluene using molecular sieves giving however, low-molecular-weight products. Thereafter, the synthesis of PE 8.12 and PE 8.14 was examined under optimized conditions using diphenylether as solvent and a more vigorous by-product removal step, such as application of vacuum. Apart from these polyesters, the optimized process was also implemented for the production of another long-chain polyester-poly(octylene sebacate) (PE 8.10) and a short-chain polyester-poly(butylene succinate) (PE 4.4). Subsequently, bulk post-polymerization in the melt or solid state was performed. SSP runs involved absence of biocatalyst and reaction temperatures (T) in the vicinity of the prepolymer melting point (Tm-T varied between 15.5 up to 4oC). Focusing on PE 4.4 and PE 8.12, SSP took place under vacuum or flowing nitrogen leading to increase of the molecular weight and improvement of the end product physical appearance and thermal properties.

Keywords: aliphatic polyester, enzymatic polymerization, solid state polymerization, Novozym 435

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Authors: Rod Davis, Sara Saminfar

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Earthquakes can induce dynamic earth pressures on retaining walls, which are in addition to the static earth pressures. This raises questions about how to effectively combine the seismic lateral earth pressure with other loads on buildings, including static lateral earth pressure. When basement walls retain soil with differing exterior grades on opposite sides, the seismic increment of active earth pressure should be considered. Additionally, buildings situated on sloped sites with stepped retention may experience unique dynamic effects due to soil-structure interactions, potentially amplifying the lateral pressures exerted on the retaining walls and influencing the building's response during seismic events. To account for the dynamic effects of the retained soil on the building's responses, it is essential to interconnect the building structure with the surrounding soil to facilitate their interaction as the embedded structure and the surrounding soil move together during an earthquake. Consequently, a finite element model of the building is developed, with the rigid retaining walls and restrained to the floor diaphragms. This paper aims to explore the dynamic effects of retained soil on the lateral stability of buildings and the sensitivity of the building's responses to differences in the retained heights on opposite sides of the building basement. Furthermore, the results are compared with those from a sloped site to evaluate the impact of stepped retention on dynamic soil pressure. These findings will help establish a minimum threshold for differences in retained heights on opposite sides of a building that necessitates the inclusion of dynamic soil pressure in the building's lateral stability analysis.

Keywords: dynamic earth pressures, soil-structure interaction, stepped retention, building retention

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Authors: Strahinja Kovačević, Sanja Podunavac-Kuzmanović, Lidija Jevrić, Cristina Prandi, Piermichele Kobauri

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The present study is based on molecular modeling of a series of twelve 5-(4-substituent-phenoxy)-3-methylfuran-2(5H)-one derivatives which have potential of strigolactones mimics toward Striga hermonthica. The first step of the analysis included the calculation of molecular descriptors which numerically describe the structures of the analyzed compounds. The descriptors ALOGP (lipophilicity), AClogS (water solubility) and BBB (blood-brain barrier penetration), served as the input variables in multiple linear regression (MLR) modeling of germination activity toward S. hermonthica. Two MLR models were obtained. The first MLR model contains ALOGP and AClogS descriptors, while the second one is based on these two descriptors plus BBB descriptor. Despite the braking Topliss-Costello rule in the second MLR model, it has much better statistical and cross-validation characteristics than the first one. The ALOGP and AClogS descriptors are often very suitable predictors of the biological activity of many compounds. They are very important descriptors of the biological behavior and availability of a compound in any biological system (i.e. the ability to pass through the cell membranes). BBB descriptor defines the ability of a molecule to pass through the blood-brain barrier. Besides the lipophilicity of a compound, this descriptor carries the information of the molecular bulkiness (its value strongly depends on molecular bulkiness). According to the obtained results of MLR modeling, these three descriptors are considered as very good predictors of germination activity of the analyzed compounds toward S. hermonthica seeds. This article is based upon work from COST Action (FA1206), supported by COST (European Cooperation in Science and Technology).

Keywords: chemometrics, germination activity, molecular modeling, QSAR analysis, strigolactones

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Authors: Maria Pintea, Nigel Mason

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Induced chemistry is one of the newest pathways in the nanotechnology field with applications in the focused electron beam induced processes for deposition of nm scale structures. Si(OPr)₄ and Ti(OEt)₄ are two of the precursors that have not been so extensively researched, though highly sought for semiconductor and medical applications fields, the two compounds make good candidates for FEBIP and are the subject of velocity slice map imaging analysis for deposition purposes, offering information on kinetic energies, fragmentation channels, and angular distributions. The velocity slice map imaging technique is a method used for the characterization of molecular dynamics of the molecule and the fragmentation channels as a result of induced chemistry. To support the gas-phase analysis, Meso-Bio-Nano simulations of irradiation dynamics studies are employed with final results on Fe(CO)₅ deposited on various substrates. The software is capable of running large scale simulations for complex biomolecular, nano- and mesoscopic systems with applications to thermos-mechanical DNA damage, complex materials, gases, nanoparticles for cancer research and deposition applications for nanotechnology, using a large library of classical potentials, many-body force fields, molecular force fields involved in the classical molecular dynamics.

Keywords: focused electron beam induced deposition, FEBID, induced chemistry, molecular dynamics, velocity map slice imaging

Procedia PDF Downloads 109