Search results for: molecular dynamic

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: Ram V. Mohan, John Rivas-Murillo, Ahmed Mohamed, Wayne D. Hodo

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Cementitious materials, an excellent example of highly complex, heterogeneous material systems, are cement-based systems that include cement paste, mortar, and concrete that are heavily used in civil infrastructure; though commonly used are one of the most complex in terms of the material morphology and structure than most materials, for example, crystalline metals. Processes and features occurring at the nanometer sized morphological structures affect the performance, deformation/failure behavior at larger length scales. In addition, cementitious materials undergo chemical and morphological changes gaining strength during the transient hydration process. Hydration in cement is a very complex process creating complex microstructures and the associated molecular structures that vary with hydration. A fundamental understanding can be gained through multi-scale level modeling for the behavior and properties of cementitious materials starting from the material chemistry level atomistic scale to further explore their role and the manifested effects at larger length and engineering scales. This predictive modeling enables the understanding, and studying the influence of material chemistry level changes and nanomaterial additives on the expected resultant material characteristics and deformation behavior. Atomistic-molecular dynamic level modeling is required to couple material science to engineering mechanics. Starting at the molecular level a comprehensive description of the material’s chemistry is required to understand the fundamental properties that govern behavior occurring across each relevant length scale. Material chemistry level models and molecular dynamics modeling and simulations are employed in our work to describe the molecular-level chemistry features of calcium-silicate-hydrate (CSH), one of the key hydrated constituents of cement paste, their associated deformation and failure. The molecular level atomic structure for CSH can be represented by Jennite mineral structure. Jennite has been widely accepted by researchers and is typically used to represent the molecular structure of the CSH gel formed during the hydration of cement clinkers. This paper will focus on our recent work on the shear and compressive deformation and failure behavior of CSH represented by Jennite mineral structure that has been widely accepted by researchers and is typically used to represent the molecular structure of CSH formed during the hydration of cement clinkers. The deformation and failure behavior under shear and compression loading deformation in traditional hydrated CSH; effect of material chemistry changes on the predicted stress-strain behavior, transition from linear to non-linear behavior and identify the on-set of failure based on material chemistry structures of CSH Jennite and changes in its chemistry structure will be discussed.

Keywords: cementitious materials, deformation, failure, material chemistry modeling

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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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Authors: Aibek Kukpayev, Dhawal Shah

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Combustion of sour fuels containing high amount of sulfur leads to the formation of sulfur oxides, which adversely harm the environment and has a negative impact on human health. Considering this, several legislations have been imposed to bring down the sulfur content in fuel to less than 10 ppm. In recent years, novel deep eutectic solvents (DESs) have been developed to achieve deep desulfurization, particularly to extract thiophenic compounds from liquid fuels. These novel DESs, considered as analogous to ionic liquids are green, eco-friendly, inexpensive, and sustainable. We herein, using molecular dynamic simulation, analyze the interactions of metal-based DESs with model oil consisting of thiophenic compounds. The DES used consists of polyethylene glycol (PEG-200) as a hydrogen bond donor, choline chloride (ChCl) or tetrabutyl ammonium chloride (TBAC) as a hydrogen bond acceptor, and cobalt chloride (CoCl₂) as metal salt. In particular, the combination of ChCl: PEG-200:CoCl₂ at a ratio 1:2:1 and the combination of TBAC:PEG-200:CoCl₂ at a ratio 1:2:0.25 were simulated, separately, with model oil consisting of octane and thiophenes at 25ᵒC and 1 bar. The results of molecular dynamics simulations were analyzed in terms of interaction energies between different components. The simulations revealed a stronger interaction between DESs/thiophenes as compared with octane/thiophenes, suggestive of an efficient desulfurization process. In addition, our analysis suggests that the choice of hydrogen bond acceptor strongly influences the efficiency of the desulfurization process. Taken together, the results also show the importance of the metal ion, although present in small amount, in the process, and the role of the polymer in desulfurization of the model fuel.

Keywords: deep eutectic solvents, desulfurization, molecular dynamics simulations, thiophenes

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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: Bothinah Altaf, Gary Montague, Elaine B. Martin

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This study involves the modeling and monitoring of an ammonia synthesis fixed-bed reactor using partial least squares (PLS) and its variants. The process exhibits complex dynamic behavior due to the presence of heat recycling and feed quench. One limitation of static PLS model in this situation is that it does not take account of the process dynamics and hence dynamic PLS was used. Although it showed, superior performance to static PLS in terms of prediction, the monitoring scheme was inappropriate hence adaptive PLS was considered. A limitation of adaptive PLS is that non-conforming observations also contribute to the model, therefore, a new adaptive approach was developed, robust adaptive dynamic PLS. This approach updates a dynamic PLS model and is robust to non-representative data. The developed methodology showed a clear improvement over existing approaches in terms of the modeling of the reactor and the detection of faults.

Keywords: ammonia synthesis fixed-bed reactor, dynamic partial least squares modeling, recursive partial least squares, robust modeling

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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: Abdelghani Alidra, Mohamed Tahar Kimour

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Genetic algorithm must adapt themselves at design time to cope with the search problem specific requirements and at runtime to balance exploration and convergence objectives. In a previous article, we have shown that modeling and implementing Genetic Algorithms (GA) using the software product line (SPL) paradigm is very appreciable because they constitute a product family sharing a common base of code. In the present article we propose to extend the use of the feature model of the genetic algorithms family to model the potential states of the GA in what is called a Dynamic Software Product Line. The objective of this paper is the systematic generation of a reconfigurable architecture that supports the dynamic of the GA and which is easily deduced from the feature model. The resultant GA is able to perform dynamic reconfiguration autonomously to fasten the convergence process while producing better solutions. Another important advantage of our approach is the exploitation of recent advances in the domain of dynamic SPLs to enhance the performance of the GAs.

Keywords: self-adaptive genetic algorithms, software engineering, dynamic software product lines, reconfigurable architecture

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Authors: Piotr Fiszeder, Marcin Fałdziński, Peter Molnár

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The dynamic conditional correlation model of Engle (2002) is one of the most popular multivariate volatility models. However, this model is based solely on closing prices. It has been documented in the literature that the high and low price of the day can be used in an efficient volatility estimation. We, therefore, suggest a model which incorporates high and low prices into the dynamic conditional correlation framework. Empirical evaluation of this model is conducted on three datasets: currencies, stocks, and commodity exchange-traded funds. The utilisation of realized variances and covariances as proxies for true variances and covariances allows us to reach a strong conclusion that our model outperforms not only the standard dynamic conditional correlation model but also a competing range-based dynamic conditional correlation model.

Keywords: volatility, DCC model, high and low prices, range-based models, covariance forecasting

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Authors: Babak Safaei, A. M. Fattahi

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Polymer/carbon nanotube nanocomposites have a wide range of promising applications Due to their enhanced properties. In this work, free vibration analysis of single-walled carbon nanotube-reinforced composite plates is conducted in which carbon nanotubes are embedded in an amorphous polyethylene. The rule of mixture based on various types of plate model namely classical plate theory (CLPT), first-order shear deformation theory (FSDT), and higher-order shear deformation theory (HSDT) was employed to obtain fundamental frequencies of the nanocomposite plates. Generalized differential quadrature (GDQ) method was used to discretize the governing differential equations along with the simply supported and clamped boundary conditions. The material properties of the nanocomposite plates were evaluated using molecular dynamic (MD) simulation corresponding to both short-(10,10) SWCNT and long-(10,10) SWCNT composites. Then the results obtained directly from MD simulations were fitted with those calculated by the rule of mixture to extract appropriate values of carbon nanotube efficiency parameters accounting for the scale-dependent material properties. The selected numerical results are presented to address the influences of nanotube volume fraction and edge supports on the value of fundamental frequency of carbon nanotube-reinforced composite plates corresponding to both long- and short-nanotube composites.

Keywords: nanocomposites, molecular dynamics simulation, free vibration, generalized, differential quadrature (GDQ) method

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Authors: Catherine Vasnetsov, Victor Vasnetsov

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Context: Thermo-responsive polymers are materials that undergo significant changes in their physical properties in response to temperature changes. These polymers have gained significant attention in research due to their potential applications in various industries and medicine. However, the molecular mechanisms underlying their behavior are not well understood, particularly in relation to cosolvency, which is crucial for practical applications. Research Aim: This study aimed to theoretically investigate the phenomenon of cosolvency in long-chain polymers using the Flory-Huggins statistical-mechanical framework. The main objective was to understand the interactions between the polymer, solvent, and cosolvent under different conditions. Methodology: The research employed a combination of Monte Carlo computer simulations and advanced machine-learning methods. The Flory-Huggins mean field theory was used as the basis for the simulations. Spinodal graphs and ternary plots were utilized to develop an initial computer model for predicting polymer behavior. Molecular dynamic simulations were conducted to mimic real-life polymer systems. Machine learning techniques were incorporated to enhance the accuracy and reliability of the simulations. Findings: The simulations revealed that the addition of very low or very high volumes of cosolvent molecules resulted in smaller radii of gyration for the polymer, indicating poor miscibility. However, intermediate volume fractions of cosolvent led to higher radii of gyration, suggesting improved miscibility. These findings provide a possible microscopic explanation for the cosolvency phenomenon in polymer systems. Theoretical Importance: This research contributes to a better understanding of the behavior of thermo-responsive polymers and the role of cosolvency. The findings provide insights into the molecular mechanisms underlying cosolvency and offer specific predictions for future experimental investigations. The study also presents a more rigorous analysis of the Flory-Huggins free energy theory in the context of polymer systems. Data Collection and Analysis Procedures: The data for this study was collected through Monte Carlo computer simulations and molecular dynamic simulations. The interactions between the polymer, solvent, and cosolvent were analyzed using the Flory-Huggins mean field theory. Machine learning techniques were employed to enhance the accuracy of the simulations. The collected data was then analyzed to determine the impact of cosolvent volume fractions on the radii of gyration of the polymer. Question Addressed: The research addressed the question of how cosolvency affects the behavior of long-chain polymers. Specifically, the study aimed to investigate the interactions between the polymer, solvent, and cosolvent under different volume fractions and understand the resulting changes in the radii of gyration. Conclusion: In conclusion, this study utilized theoretical modeling and computer simulations to investigate the phenomenon of cosolvency in long-chain polymers. The findings suggest that moderate cosolvent volume fractions can lead to improved miscibility, as indicated by higher radii of gyration. These insights contribute to a better understanding of the molecular mechanisms underlying cosolvency in polymer systems and provide predictions for future experimental studies. The research also enhances the theoretical analysis of the Flory-Huggins free energy theory.

Keywords: molecular modelling, flory-huggins, cosolvency, stimuli-responsive polymers

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Authors: H. Bensouilah, H. Boucherit, M. Lahmar

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A theoretical investigation on the effects of both steady-state and dynamic deformations of the foils on the dynamic performance characteristics of a self-acting air foil journal bearing operating under small harmonic vibrations is proposed. To take into account the dynamic deformations of foils, the perturbation method is used for determining the gas-film stiffness and damping coefficients for given values of excitation frequency, compressibility number, and compliance factor of the bump foil. The nonlinear stationary Reynolds’ equation is solved by means of the Galerkins’ finite element formulation while the finite differences method are used to solve the first order complex dynamic equations resulting from the perturbation of the nonlinear transient compressible Reynolds’ equation. The stiffness of a bump is uniformly distributed throughout the bearing surface (generation I bearing). It was found that the dynamic properties of the compliant finite length journal bearing are significantly affected by the compliance of foils especially when the dynamic deformation of foils is considered in addition to the static one by applying the principle of superposition.

Keywords: elasto-aerodynamic lubrication, air foil bearing, steady-state deformation, dynamic deformation, stiffness and damping coefficients, perturbation method, fluid-structure interaction, Galerk infinite element method, finite difference method

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Authors: Abdalla A. Elbashir, Maali Saad Mokhtar, FakhrEldin O. Suliman

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The inclusion complexes of imazapyr (IMA) with 2-hydroxypropyl(β/γ) cyclodextrins (HP β/γ-CD), have been studied in aqueous media and in the solid state. In this work, fluorescence spectroscopy, electrospray-ionization mass spectrometry (ESI-MS), and HNMR were used to investigate and characterize the inclusion complexes of IMA with the cyclodextrins in solutions. The solid-state complexes were obtained by freeze-drying and were characterized by Fourier transform infrared spectroscopy (FTIR), and powder X-ray diffraction (PXRD). The most predominant complexes of IMA with both hosts are the 1:1 guest: host complexes. The association constants of IMA-HP β-CD and IMA-HP γ -CD were 115 and 215 L mol⁻¹, respectively. Molecular dynamic (MD) simulations were used to monitor the mode of inclusion and also to investigate the stability of these complexes in aqueous media at atomistic levels. The results obtained have indicated that these inclusion complexes are highly stable in aqueous media, thereby corroborating the experimental results. Additionally, it has been demonstrated that in addition to hydrophobic interactions and van der Waals interactions the presence of hydrogen bonding interactions of the type H---O and CH---O between the guest and the host have enhanced the stability of these complexes remarkably.

Keywords: imazapyr, inclusion complex, herbicides, 2-hydroxypropyl-β/γ-cyclodextrin

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Authors: Jayanthi Sivaraman

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Claudins are the important components of the tight junctions that play a key role in paracellular permeability. Among various members of Claudin family, Claudin 4 (CLDN4) is found to be overexpressed in ovarian, pancreatic carcinomas and other epithelial malignancies. Therefore, in this study, an attempt has been made to identify potent inhibitors for CLDN4 from the ZINC database using virtual screening, molecular docking and molecular dynamics simulations. A well refined molecular model of CLDN4 was built using Prime of Schrodinger v10.2(Template- PDB ID: 4P79). Approximately, 6 million compounds from ZINC database are subjected to high-throughput virtual screening (HTVS) against the active site of CLDN4. Molecular docking using GLIDE predicted ARG31, ASN142, ASP146 and ARG158 as critically important residues. Furthermore, three compounds from ZINC database (ZINC96331839, ZINC36533519 and ZINC75819394) showed highly promising ADME properties and binding affinity with stable conformation. The therapeutic efficiency of these lead compounds is evaluated and confirmed by in-vitro and in-vivo studies which leads to the development of novel anti-cancer drugs.

Keywords: ADME property, inhibitors, molecular docking, virtual screening

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Authors: B. H. Aitchanov, Sh. K. Aitchanova, O. A. Baimuratov

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This paper is focused on dynamic pulse-frequency modulation (DPFM) control systems. Currently, the control law based on DPFM control signals is widely used in direct digital control subsystems introduced in the automated control systems of technological processes. Statistical analysis of automatic control systems is reduced to its construction of functional relationships between the statistical characteristics of the errors processes and input processes. Structural and dynamic Volterra models of digital pulse-frequency control systems can be used to develop methods for generating the dependencies, differing accuracy, requiring the amount of information about the statistical characteristics of input processes and computing labor intensity of their use.

Keywords: digital dynamic pulse-frequency control systems, dynamic pulse-frequency modulation, control object, discrete filter, impulse device, microcontroller

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Authors: Dhruveshi B. Rana, Nirav P. Vaghela, Jigar N. Mehta

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Objective: To assess the relationships among age, gender, anthropometrics and dynamic balance in 5 to 12 years of children in Anand city. Method: Cross-sectional study was conducted. 150 school going children of 5-12 (75-girls, 75-boys) years were recruited from the school of the Anand city-Shivam English Medium school, Veer Vithalbhai Patel school, Adarsh Primary school. Height, weight, arm length, and foot length were measured in 150 children of 5 to 12 years. Dynamic balance was assessed using Time Up and Go Test, Functional Reach Test, Pediatric Balance Scale. Results: Positive relationship (r = 0.58 and r= 0.77) were found between increasing age and FRT and PBS scores. A negative relationship (r = - 0.46) was observed between age of boys and TUG test. Significant gender by age group difference was observed in FRT. Arm length and height has the strongest influence on FRT, and age, height, foot length; and arm length has the strongest influence on PBS. Conclusions: Age and arm length have the strongest relationship with the dynamic balance (FRT, PBS). Dynamic balance ability is directly related to the age. It helps the pediatric therapists in selecting dynamic balance test according to the age.

Keywords: age, gender, anthropometric, dynamic balance

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Authors: Guohua Cao, Xu Dong

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X-ray Fluorescence Molecular Imaging (XFMI) holds great promise as a low-cost molecular imaging modality for biomedical applications with high chemical sensitivity. However, for in vivo biomedical applications, a key technical bottleneck is the relatively low chemical sensitivity of XFMI, especially at a reasonably low radiation dose. In laboratory x-ray source based XFMI, one of the main factors that limits the chemical sensitivity of XFMI is the scattered x-rays. We will present our latest findings on improving the chemical sensitivity of XFMI using excitation beam spectrum optimization. XFMI imaging experiments on two mouse-sized phantoms were conducted at three different excitation beam spectra. Our results show that the minimum detectable concentration (MDC) of iodine can be readily increased by five times via excitation spectrum optimization. Findings from this investigation could find use for in vivo pre-clinical small-animal XFMI in the future.

Keywords: molecular imaging, X-ray fluorescence, chemical sensitivity, X-ray scattering

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Authors: Begüm Terzi, Özlem Ateş Sönmezoğlu, Ahmet Yildirim

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Drought is the most important factor that limiting the production and productivity of wheat in the world. The yield of wheat, which is one of the most important crop in the world, reduced depend on drought. Researches to minimize effects of drought are one of the most important about breeding of drought resistant varieties. In recent years, benefiting from the drought resistance wild species and rapid advances in molecular biology studies, researches about drought have been accelerated and number of studies were made on molecular plant breeding which included the molecular mechanisms related to drought resistance. The aim of the present study was characterization of some bread wheat lines for drought tolerance which commonly cultivated in different location of Turkey. In this study, registered 9 bread wheat varieties which on the physiological tests about drought tolerance and 10 bread wheat line has been developed by Transitional Zone Agricultural Research Institute were used. SSR, STS, RAPD and SNP markers that associated with drought tolerance were used. The polymorphisms of the markers were determined by screening of two control varieties. For these purpose 40 molecular markers were used and 12 markers of them were polymorphic among the drought tolerance and the drought sensitive varieties. Control varieties were screened using polymorphic markers. All the DNAs on the genotypes will be searched for the presence of QTLs mapped to different chromosomes. Result of the research, the studied genotypes will be grouped according to drought tolerance and will be detected drought tolerance varieties by molecular markers. In addition, the results will be compared also with physiological tests. The drought tolerant wheat genotypes may be used in breeding studies related to drought stress.

Keywords: bread wheat, drought, molecular marker, Triticum aestivum

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Authors: M. Fadlallah, G. Ghibaudo, C. G. Theodorou

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The dynamic variation in memory devices such as the Static Random Access Memory can give errors in read or write operations. In this paper, the effect of low-frequency and random telegraph noise on the dynamic variation of one SRAM cell is detailed. The effect on circuit noise, speed, and length of time of processing is examined, using the Supply Read Retention Voltage and the Read Static Noise Margin. New test run methods are also developed. The obtained results simulation shows the importance of noise caused by dynamic variation, and the impact of Random Telegraph noise on SRAM variability is examined by evaluating the statistical distributions of Random Telegraph noise amplitude in the pull-up, pull-down. The threshold voltage mismatch between neighboring cell transistors due to intrinsic fluctuations typically contributes to larger reductions in static noise margin. Also the contribution of each of the SRAM transistor to total dynamic variation has been identified.

Keywords: low-frequency noise, random telegraph noise, dynamic variation, SRRV

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Authors: M. Khoshab, M. J. Sedigh

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Dynamic systems, which in mathematical point of view are those governed by differential equations, are much more difficult to study and to predict their behavior in comparison with static systems which are governed by algebraic equations. Economical systems such as market are among complicated dynamic systems. This paper tries to adopt a very simple mathematical model for market and to study effect of supply and demand function on behavior of the market while the supply side experiences a lag due to production restrictions.

Keywords: dynamic system, lag on supply demand, market stability, supply demand model

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Authors: Asli Faiza, Khamouli Saida

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With the development of computer tools over the past 20 years. Molecular modeling and, more precisely, molecular docking has very quickly entered field of pharmaceutical research. EGFR enzyme involved in cancer disease.Our work consists of studying the inhibition of EGFR (1M17) with deferent inhibitors derived from quinazoline and quinoline by molecular docking. The values of ligands L148 and L177 are the best ligands for inhibit the activity of 1M17 since it forms a stable complex with this enzyme by better binding to the active site. The results obtained show that the ligands L148 and L177 give weak interactions with the active site residues EGFR (1M17), which stabilize the complexes formed of this ligands, which gives a better binding at the level of the active site, and an RMSD of L148 [1,9563 Å] and of L177 [ 1,2483 Å]. [1, 9563, 1.2483] Å

Keywords: docking, EGFR, quinazoline, quinoliène, MOE

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Authors: Mohamad Mohsen Yavarizadeh

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Polystyrene (PS) and related homopolymers are brittle materials that typically fail in tensile tests at very low strains. These polymers can be toughened by the addition of rubbery particles which initiate a large number of crazes that produce substantial plastic strain at relatively low stresses. Considerable energy is dissipated in the formation of these crazes, producing a relatively tough material that shows an impact toughness of more than 5 times of pure PS. While cross linking of rubbery phase is necessary in aforementioned mechanism of toughening, another mechanism of toughening was also introduced in which low molecular weight liquid rubbers can also toughen PS when dispersed in the form of small pools in the glassy matrix without any cross linking. However, this new mechanism which is based on local plasticization, fails to act properly at high strain rate deformations, i.e. impact tests. In this work, the idea of combination of these two mechanisms was tried. To do so, Polybutadiene rubbers (PB) with bimodal distribution of molecular weight were prepared in which, comparable fractions of very high and very low molecular weight rubbers were mixed. Incorporation of these materials in PS matrix in a reactive process resulted in more significant increases in toughness of PS. In other words, although low molecular weight PB is ineffective in high strain rate impact test by itself, it showed a significant synergistic effect when combined with high molecular weight PB. Surprisingly, incorporation of just 10% of low molecular weight PB doubled the impact toughness of regular high impact PS (HIPS). It was observed that most of rubbery particles could initiate crazes. The effectiveness of low molecular weight PB in impact test was attributed to low strain rate deformation of each individual craze as a result of producing a large number of crazes in this material. In other words, high molecular weight PB chains make it possible to have an appropriate dispersion of rubbery phase in order to create a large number of crazes in the PS matrix and consequently decrease the velocity of each craze. Low molecular weight PB, in turn, would have enough time to locally plasticize craze fibrils and enhance the energy dissipation.

Keywords: molecular weight distribution, polystyrene, toughness, homopolymer

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Authors: Khaled Benyounes, Abderrahmane Mellak

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The rheology of aqueous solutions of polyelectrolyte (polyanionic cellulose, PAC) at high molecular weight was investigated using a controlled stress rheometer. Several rheological measurements; viscosity measurements, creep compliance tests at a constant low shear stress and oscillation experiments have been performed. The concentrations ranged by weight from 0.01 to 2.5% of PAC. It was found that the aqueous solutions of PAC do not exhibit a yield stress, the flow curves of PAC over a wide range of shear rate (0 to 1000 s-1) could be described by the cross model and the Williamson models. The critical concentrations of polymer c* and c** have been estimated. The dynamic moduli, i.e., storage modulus (G’) and loss modulus (G’’) of the polymer have been determined at frequency sweep from 0.01 to 10 Hz. At polymer concentration above 1%, the modulus G’ is superior to G’’. The relationships between the dynamic modulus and concentration of polymer have been established. The creep-recovery experiments demonstrated that polymer solutions show important viscoelastic properties of system water-PAC when the concentration of the polymer increases.

Keywords: polyanionic cellulose, viscosity, creep, oscillation, cross model

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Authors: M. Jathaveda, Joben Leons, G. Vidya

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Reentry from orbit is a critical phase in the entry trajectory. For a non-propulsive ballistic entry, static and dynamic stability play an important role in the trajectory, especially for the safe deployment of parachutes, typically at subsonic Mach numbers. Static stability of flight vehicles are being estimated through CFD techniques routinely. Advances in CFD software as well as computational facilities have enabled the estimation of the dynamic stability derivatives also through CFD techniques. Longitudinal static and dynamic stability of a typical reentry body for subsonic Mach number of 0.6 is predicted using commercial software CFD++ and presented here. Steady state simulations are carried out for α = 2° on an unstructured grid using SST k-ω model. Transient simulation using forced oscillation method is used to compute pitch damping derivatives.

Keywords: stability, typical reentry body, subsonic, static and dynamic

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Authors: Ting (Grace) Lin, Jianhong (Cecilia) Xia, Todd Robinson

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Accessibility analysis, examining people’s ability to access facilities and destinations, is a fundamental assessment for transport planning, policy making, and social exclusion research. Dynamic accessibility which measures accessibility in real-time traffic environment has been an advanced accessibility indicator in transport research. It is also a useful indicator to help travelers to understand travel time daily variability, assists traffic engineers to monitor traffic congestions, and finally develop effective strategies in order to mitigate traffic congestions. This research involved real-time traffic information by collecting travel time data with 15-minute interval via the TomTom^® API. A framework for measuring dynamic accessibility was then developed based on the gravity theory and accessibility dichotomy theory through space and time interpolation. Finally, the dynamic accessibility can be derived at any given time and location under dynamic accessibility spatial analysis framework.

Keywords: dynamic accessibility, hot spot, transport research, TomTom® API

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Authors: Mona Rashidirad, Hamid Salimian

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Dynamic capabilities, as the most considerable capabilities of firms in the current fast-moving economy may not be sufficient for performance improvement, but their contribution to performance is undeniable. While much of the extant literature investigates the impact of dynamic capabilities on organisational performance, little attention has been devoted to understand whether and how dynamic capabilities create value. Dynamic capabilities as the mirror of competitive strategies should enable firms to search and seize new ideas, integrate and coordinate the firm’s resources and capabilities in order to create value. A careful investigation to the existing knowledge base remains us puzzled regarding the relationship among competitive strategies, dynamic capabilities and value creation. This study thus attempts to fill in this gap by empirically investigating the impact of dynamic capabilities on value creation and the mediating impact of competitive strategy on this relationship. We aim to contribute to dynamic capability view (DCV), in both theoretical and empirical senses, by exploring the impact of dynamic capabilities on firms’ value creation and whether competitive strategy can play any role in strengthening/weakening this relationship. Using a sample of 491 firms in the UK telecommunications market, the results demonstrate that dynamic sensing, learning, integrating and coordinating capabilities play a significant role in firm’s value creation, and competitive strategy mediates the impact of dynamic capabilities on value creation. Adopting DCV, this study investigates whether the value generating from dynamic capabilities depends on firms’ competitive strategy. This study argues a firm’s competitive strategy can mediate its ability to derive value from its dynamic capabilities and it explains the extent a firm’s competitive strategy may influence its value generation. The results of the dynamic capabilities-value relationships support our expectations and justify the non-financial value added of the four dynamic capability processes in a highly turbulent market, such as UK telecommunications. Our analytical findings of the relationship among dynamic capabilities, competitive strategy and value creation provide further evidence of the undeniable role of competitive strategy in deriving value from dynamic capabilities. The results reinforce the argument for the need to consider the mediating impact of organisational contextual factors, such as firm’s competitive strategy to examine how they interact with dynamic capabilities to deliver value. The findings of this study provide significant contributions to theory. Unlike some previous studies which conceptualise dynamic capabilities as a unidimensional construct, this study demonstrates the benefits of understanding the details of the link among the four types of dynamic capabilities, competitive strategy and value creation. In terms of contributions to managerial practices, this research draws attention to the importance of competitive strategy in conjunction with development and deployment of dynamic capabilities to create value. Managers are now equipped with solid empirical evidence which explains why DCV has become essential to firms in today’s business world.

Keywords: dynamic capabilities, resource based theory, value creation, competitive strategy

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Authors: C. W. Kwak, I. J. Park, D. I. Jang

Abstract:

The importance of cost-wise effective application and construction is getting increase due to the surge of traffic volume in the metropolitan cities. Accordingly, the necessity of the tunnel has large section becomes more critical. Double deck tunnel can be one of the most appropriate solutions to the necessity. The dynamic stability of double deck tunnel is essential against seismic load since it has large section and connection between perimeter lining and interim slab. In this study, 3-dimensional dynamic numerical analysis was conducted based on the Finite Difference Method to investigate the seismic behavior of double deck tunnel. Seismic joint for dynamic stability and the mitigation of seismic impact on the lining was considered in the modeling and analysis. Consequently, the mitigation of acceleration, lining displacement and stress were verified successfully.

Keywords: double deck tunnel, interim slab, 3-dimensional dynamic numerical analysis, seismic joint

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Authors: T. Abohalkuma, J. Telegdi

Abstract:

Preparation, characterization, and application of self-assembled monolayers (SAM) formed by fluorophosphonic and undecenyl phosphonic acids on carbon steel surfaces as anticorrosive nanocoatings were demonstrated. The anticorrosive efficacy of these SAM layers was followed by atomic force microscopy, as the change in the surface morphology caused by layer deposition and corrosion processes was monitored. The corrosion process was determined by electrochemical potentiodynamic polarization, whereas the surface wettability of the carbon steel samples was tested with the use of static and dynamic contact angle measurements. Results showed that both chemicals produced good protection against corrosion as they performed as anodic inhibitors, especially with increasing the time of layer formation, which results in a more compact molecular film. According to the atomic force microscope (AFM) images, the fluoro-phosphonic acid self-assembled molecular layer can control the general as well as the pitting corrosion, but the SAM layers of the undecenyl-phosphonic acid cannot inhibit the pitting corrosion. The AFM and the contact angle measurements confirmed the results achieved by electrochemical measurements.

Keywords: nanolayers, corrosion, phosphonic acids, coatings

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Authors: Ashkan Forootan, Reza Rashedi

Abstract:

Polyethylene has wide usage areas such as blow molding, pipe, film, cable insulation. However, regardless to its growing applications, it has some constraints such as the limited 70C operating temperature. Polyethylene thermo setting procedure whose molecules are knotted and 3D-molecular-network formed , is developed to conquer the above problem and to raise the applicable temperature of the polymer. This paper reports the cross-linking for two different molecular weight grades of LLDPE by adding 0.5, 1, and 2% of DCP (Dicumyl Peroxide). DCP was chosen for its prevalence among various cross-linking agents. Structural parameters such as molecular weight, melt flow index, comonomer, number of branches,etc. were obtained through the use of relative tests as Gel Permeation Chromatography and Fourier Transform Infra Red spectrometer. After calculating the percentage of gel content, properties of the pure and cross-linked samples were compared by thermal and mechanical analysis with DMTA and FTIR and the effects of cross-linking like viscous and elastic modulus were discussed by using various structural paprameters such as MFI, molecular weight, short chain branches, etc. Studies showed that cross-linked polymer, unlike the pure one, had a solid state with thermal mechanical properties in the range of 110 to 120C and this helped overcome the problem of using polyethylene in temperatures near the melting point.

Keywords: LLDPE, cross-link, structural parameters, DCP, DMTA, GPC

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Authors: Yang Zhong, Mei-Jie Xu

Abstract:

To study the dynamic mechanics response of asphalt pavement under the temperature load and vehicle loading, asphalt pavement was regarded as multilayered elastic half-space system, and theory analysis was conducted by regarding dynamic modulus of asphalt mixture as the parameter. Firstly, based on the dynamic modulus test of asphalt mixture, function relationship between the dynamic modulus of representative asphalt mixture and temperature was obtained. In addition, the analytical solution for thermal stress in the single layer was derived by using Laplace integral transformation and Hankel integral transformation respectively by using thermal equations of equilibrium. The analytical solution of calculation model of thermal stress in asphalt pavement was derived by transfer matrix of thermal stress in multilayer elastic system. Finally, the variation of thermal stress in pavement structure was analyzed. The result shows that there is an obvious difference between the thermal stress based on dynamic modulus and the solution based on static modulus. Therefore, the dynamic change of parameter in asphalt mixture should be taken into consideration when the theoretical analysis is taken out.

Keywords: asphalt pavement, dynamic modulus, integral transformation, transfer matrix, thermal stress

Procedia PDF Downloads 475