Search results for: molecular dynamics simulation.

Authors: Tai-Young Park, Yangjin Park

Abstract:

Introduction: This study analyzed a family therapy case involving a female client in her thirties with panic disorder (PD) in South Korea. We identified five stages of the psychological process in the development of PD and examined external situations, family dynamics, and psychological experiences at each stage. Method: The client, mother, sister, and husband participated in therapy. Researchers analyzed the transcripts, notes, and video recordings of the therapy sessions. A thematic analysis was used to examine the data and display our findings using a network. Results: The developmental process of PD was as follows: (1) formation of anxiety, (2) sheltered life, (3) crisis, (4) loss of safe haven, and (5) inner breakdown. Conclusion: The family dynamics that developed as a result of coping with external situations in each stage contributed to clients’ psychological experiences. These psychological experiences triggered anxiety, which led to the development of PD. Moreover, this study empirically suggests that family dynamics can be associated with a person’s internal experiences that could lead to PD. Our findings highlight the significance of functional family dynamics and coping patterns when facing difficult external situations or crises.

Keywords: developmental process, family therapy, panic disorder, psychological dynamics

Procedia PDF Downloads 95

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

Abstract:

The relationship between antibacterial activity of eighteen different substituted benzimidazole derivatives and their molecular characteristics was studied using chemometric QSAR (Quantitative Structure–Activity Relationships) approach. QSAR analysis has been carried out on inhibitory activity towards Staphylococcus aureus, by using molecular descriptors, as well as minimal inhibitory activity (MIC). Molecular descriptors were calculated from the optimized structures. Principal component analysis (PCA) followed by hierarchical cluster analysis (HCA) and multiple linear regression (MLR) was performed in order to select molecular descriptors that best describe the antibacterial behavior of the compounds investigated, and to determine the similarities between molecules. The HCA grouped the molecules in separated clusters which have the similar inhibitory activity. PCA showed very similar classification of molecules as the HCA, and displayed which descriptors contribute to that classification. MLR equations, that represent MIC as a function of the in silico molecular descriptors were established. The statistical significance of the estimated models was confirmed by standard statistical measures and cross-validation parameters (SD = 0.0816, F = 46.27, R = 0.9791, R2CV = 0.8266, R2adj = 0.9379, PRESS = 0.1116). These parameters indicate the possibility of application of the established chemometric models in prediction of the antibacterial behaviour of studied derivatives and structurally very similar compounds.

Keywords: antibacterial, benzimidazole, molecular descriptors, QSAR

Procedia PDF Downloads 364

Authors: Shigeyuki Haruyama, I Made Gatot Karohika, Akinori Sato, Didik Nurhadiyanto, Ken Kaminishi

Abstract:

Contact width and contact stress are important design parameters for optimizing corrugated metal gasket performance based on elastic and plastic contact stress. In this study, we used a three-layer metal gasket with Al, Cu, Ni as the outer layer, respectively. A finite element method was employed to develop simulation solution. The gasket model was simulated by using two simulation stages which are forming and tightening simulation. The simulation result shows that aluminum with tangent modulus, Ehal = Eal/150 has the highest slope for contact width. The slope of contact width for plastic mode gasket was higher than the elastic mode gasket.

Keywords: contact width, contact stress, layer, metal gasket, corrugated, simulation

Procedia PDF Downloads 527

Authors: Cheng Sheng, Yuemin Zhao, Chenlong Duan

Abstract:

Air dense medium fluidized bed is a typical application of fluidization techniques for coal particle separation in arid areas, where it is costly to implement wet coal preparation technologies. In the last three decades, air dense medium fluidized bed, as an efficient dry coal separation technique, has been studied in many aspects, including energy and mass transfer, hydrodynamics, bubbling behaviors, etc. Despite numerous researches have been published, the fluidization features, especially dual dense medium fluidization features have been rarely reported. In dual dense medium fluidized beds, different combinations of different dense mediums play a significant role in fluidization quality variation, thus influencing coal separation efficiency. Moreover, to what extent different dense mediums mix and to what extent the two-component particulate mixture affects the fluidization performance and quality have been in suspense. The proposed work attempts to reveal underlying mechanisms of generation and evolution of two-component particulate mixture in the fluidization process. Based on computational fluid dynamics methods and discrete particle modelling, movement and evolution of dual dense mediums in air dense medium fluidized bed have been simulated. Dual dense medium fluidization experiments have been conducted. Electrical capacitance tomography was employed to investigate the distribution of two-component mixture in experiments. Underlying mechanisms involving two-component particulate fluidization are projected to be demonstrated with the analysis and comparison of simulation and experimental results.

Keywords: air dense medium fluidized bed, particle separation, computational fluid dynamics, discrete particle modelling

Procedia PDF Downloads 383

Authors: W. Soufi, F. Boukli Hacene, S. Ghalem

Abstract:

Alzheimer's disease (AD) is a neurodegenerative disease that leads to a progressive and permanent deterioration of nerve cells. This disease is progressively accompanied by an intellectual deterioration leading to psychological manifestations and behavioral disorders that lead to a loss of autonomy. It is the most frequent of degenerative dementia. Alzheimer's disease (AD), which affects a growing number of people, has become a major public health problem in a few years. In the context of the study of the mechanisms governing the evolution of AD disease, we have found that natural flavonoids are good acetylcholinesterase inhibitors that reduce the rate of ßA secretion in neurons. This work is to study the inhibition of acetylcholinesterase (AChE) which is an enzyme involved in Alzheimer's disease, by methods of molecular modeling. These results will probably help in the development of an effective therapeutic tool in the fight against the development of Alzheimer's disease. Our goal of the research is to study the inhibition of acetylcholinesterase (AChE) by molecular modeling methods.

Keywords: Alzheimer's disease, acetylcholinesterase, flavonoids, molecular modeling

Procedia PDF Downloads 105

Authors: M. J. Uddin, M. M. Rahman

Abstract:

Transient natural convective flow dynamics of nanofluids in a horizontal homocentric annulus using nonhomogeneous dynamic model has been experimented numerically. The simulation is carried out for four different shapes of the inner wall, which is either cylindrical, elliptical, square or triangular. The outer surface of the annulus is maintained at constant low temperature while the inner wall is maintained at a uniform temperature; higher than the outer one. The enclosure is permeated by a uniform magnetic field having variable orientation. The Brownian motion and thermophoretic deposition phenomena of the nanoparticles are taken into account in model construction. The governing nonlinear momentum, energy, and concentration equations are solved numerically using Galerkin weighted residual finite element method. To find the best performer, the local Nusselt number is demonstrated for different shapes of the inner wall. The heat transfer enhancement for different nanofluids for four different shapes of the inner wall is exhibited.

Keywords: nanofluids, annulus, nonhomogeneous dynamic model, heat transfer

Procedia PDF Downloads 171

Authors: Dmitry V. Fomichev, Vladimir V. Solonin

Abstract:

This paper presents the findings from a numerical simulation of the flow in 37-rod fuel assembly models spaced by a double-wire trapezoidal wrapping as applied to the BREST-OD-300 experimental nuclear reactor. Data on a high static pressure distribution within the models, and equations for determining the fuel bundle flow friction factors have been obtained. Recommendations are provided on using the closing turbulence models available in the ANSYS Fluent. A comparative analysis has been performed against the existing empirical equations for determining the flow friction factors. The calculated and experimental data fit has been shown. An analysis into the experimental data and results of the numerical simulation of the BREST-OD-300 fuel rod assembly hydrodynamic performance are presented.

Keywords: BREST-OD-300, ware-spaces, fuel assembly, computation fluid dynamics

Procedia PDF Downloads 382

Authors: Ciro Moreno-Ramirez, Maria Tomas-Rodriguez, Simos A. Evangelou

Abstract:

A motorcycle's front end links the front wheel to the motorcycle's chassis and has two main functions: the front wheel suspension and the vehicle steering. Up to this date, several suspension systems have been developed in order to achieve the best possible front end behavior, being the telescopic fork the most common one and already subjected to several years of study in terms of its kinematics, dynamics, stability and control. A motorcycle telescopic fork suspension model consists of a couple of outer tubes which contain the suspension components (coil springs and dampers) internally and two inner tubes which slide into the outer ones allowing the suspension travel. The outer tubes are attached to the frame through two triple trees which connect the front end to the main frame through the steering bearings and allow the front wheel to turn about the steering axis. This system keeps the front wheel's displacement in a straight line parallel to the steering axis. However, there exist alternative suspension designs that allow different trajectories of the front wheel with the suspension travel. In this contribution, the authors investigate an alternative front suspension system (Hossack suspension) and its influence on the motorcycle nonlinear dynamics to identify and reduce stability risks that a new suspension systems may introduce in the motorcycle dynamics. Based on an existing high-fidelity motorcycle mathematical model, the front end geometry is modified to accommodate a Hossack suspension system. It is characterized by a double wishbone design that varies the front end geometry on certain maneuverings and, consequently, the machine's behavior/response. It consists of a double wishbone structure directly attached to the chassis. In here, the kinematics of this system and its impact on the motorcycle performance/stability are analyzed and compared to the well known telescopic fork suspension system. The framework of this research is the mathematical modelling and numerical simulation. Full stability analyses are performed in order to understand how the motorcycle dynamics may be affected by the newly introduced front end design. This study is carried out by a combination of nonlinear dynamical simulation and root-loci methods. A modal analysis is performed in order to get a deeper understanding of the different modes of oscillation and how the Hossack suspension system affects them. The results show that different kinematic designs of a double wishbone suspension systems do not modify the general motorcycle's stability. The normal modes properties remain unaffected by the new geometrical configurations. However, these normal modes differ from one suspension system to the other. It is seen that the normal modes behaviour depends on various important dynamic parameters, such as the front frame flexibility, the steering damping coefficient and the centre of mass location.

Keywords: nonlinear mechanical systems, motorcycle dynamics, suspension systems, stability

Procedia PDF Downloads 223

Authors: Young Kwon Yang, In Sung Kang, Jung Ha Hwang, Jin Chul Park

Abstract:

The present study is a foundational study for performance improvements on isolation wards to prevent proliferation of secondary infection of infectious diseases such as SARS, H1N1, and MERS inside hospitals. Accordingly, the present study conducted an analysis of the effect of sealing mechanisms and filling of openings on ensuring air tightness performance in isolation wards as well as simulation on air currents in improved isolation wards. The study method is as follows. First, previous studies on aerial infection type and mechanism were reviewed, and the review results were utilized as basic data of analysis on simulation of air current. Second, national and international legislations and regulations in relation to isolation wards as well as case studies on developed nations were investigated in order to identify the problems in isolation wards in Korea and improvement plans. Third, construction and facility plans were compared and analyzed between general and isolation wards focusing on large general hospitals in Korea, thereby conducting comparison and analysis on the performance and effects of air-tightness of general and isolation wards through CFD simulations. The study results showed that isolation wards had better air-tightness performance than that of general wards.

Keywords: AII Room, air-borne infection, CFD, computational fluid dynamics

Procedia PDF Downloads 287

Authors: Guanyu Jiang, Donghai Xu, Huanteng Liu

Abstract:

After the Fukushima-Daiichi accident, the development of accident tolerant fuel cladding materials to improve reactor safety has become a hot topic in the field of nuclear industry. ZrO₂ has a satisfactory neutron economy and can guarantee the fission chain reaction process, which enables it to be a promising coating for zirconium alloy cladding. Maintaining a good corrosion resistance in primary coolant loop during normal operations of Pressurized Water Reactors is a prerequisite for ZrO₂ as a protective coating on zirconium alloy cladding. Research on the corrosion performance of ZrO₂ coating in nuclear water chemistry is relatively scarce, and existing reports failed to provide an in-depth explanation for the failure causes of ZrO₂ coating. Herein, a detailed corrosion process of ZrO₂ coating in lithiated water at 360 °C and 18.5 MPa was proposed based on experimental research and molecular dynamics simulation. Lithiated water with different LiOH solutions in the present work was deaerated and had a dissolved oxygen concentration of < 10 ppb. The concentration of Li (as LiOH) was determined to be 2.3 ppm, 70 ppm, and 500 ppm, respectively. Corrosion tests were conducted in a static autoclave. Modeling and corresponding calculations were operated on Materials Studio software. The calculation of adsorption energy and dynamics parameters were undertaken by the Energy task and Dynamics task of the Forcite module, respectively. The protective effect and failure mechanism of ZrO₂ coating on Zry-4 under varied LiOH concentrations was further revealed by comparison with the coating corrosion performance in pure water (namely 0 ppm Li). ZrO₂ coating provided a favorable corrosion protection with the occurrence of localized corrosion at low LiOH concentrations. Factors influencing corrosion resistance mainly include pitting corrosion extension, enhanced Li+ permeation, short-circuit diffusion of O²⁻ and ZrO₂ phase transformation. In highly-concentrated LiOH solutions, intergranular corrosion, internal oxidation, and perforation resulted in coating failure. Zr ions were released to coating surface to form flocculent ZrO₂ and ZrO₂ clusters due to the strong diffusion and dissolution tendency of α-Zr in the Zry-4 substrate. Considering that primary water of Pressurized Water Reactors usually includes 2.3 ppm Li, the stability of ZrO₂ make itself a candidate fuel cladding coating material. Under unfavorable conditions with high Li concentrations, more boric acid should be added to alleviate caustic corrosion of ZrO₂ coating once it is used. This work can provide some references to understand the service behavior of nuclear coatings under variable water chemistry conditions and promote the in-pile application of ZrO₂ coating.

Keywords: ZrO₂ coating, Zry-4, corrosion behavior, failure mechanism, LiOH concentration

Procedia PDF Downloads 86

Authors: Aliyu Adamu, Fahrul Huyop, Roswanira Abdul Wahab, Mohd Shahir Shamsir

Abstract:

Halogenated organic compounds occur in huge amount in biosphere. This is attributable to the diverse use of halogen-based compounds in the synthesis of various industrially important products. Halogenated compound is toxic and may persist in the environment, thereby causing serious health and environmental pollution problems. L-2-haloacid dehalogenases (EC 3.8.1.2) catalyse the specific cleavage of carbon-halogen bond in L-isomers of halogenated compounds, which consequently reverse the effects of environmental halogen-associated pollution. To enhance the efficiency and utility of these enzymes, this study investigates the catalytic amino acid residues and the molecular functional mechanism of DehL, by classical molecular dynamic simulations, MM-PBSA and ab initio fragments molecular orbital (FMO) calculations. The results of the study will serve as the basis for the molecular engineering of the enzyme.

Keywords: DehL, Functional mechanism, Catalytic residues, L-2-haloacid dehalogenase

Procedia PDF Downloads 364

Authors: F. Boukli Hacene, W. Soufi, S. Ghalem

Abstract:

Glaucoma disease is a progressive degenerative optic neuropathy, with irreversible visual field deficits and high eye pressure being one of the risk factors. Sulfonamides are carbonic anhydrase-II inhibitors that aim to decrease the secretion of aqueous humor by direct inhibition of this enzyme at the level of the ciliary processes. These drugs present undesirable effects that are difficult to accept by the patient. In our study, we are interested in the inhibition of carbonic anhydrase-II by different natural ligands (curcumin analogues) using molecular modeling methods using molecular operating environment (MOE) software to predict their interaction with this enzyme.

Keywords: carbonic anhydrase-II, curcumin analogues, drug research, molecular modeling

Procedia PDF Downloads 89

Authors: Jin A Ryu, Hee Sun Kim

Abstract:

As the number of fire accidents is gradually raising, many studies have been reported on evacuation. Previous studies have mostly focused on evaluating the safety of evacuation and the risk of fire in particular buildings. However, studies on effects of various parameters on evacuation have not been nearly done. Therefore, this paper aims at observing evacuation time under the effect of fire initiated location. In this study, evacuation simulations are performed on a 5-floor building located in Seoul, South Korea using the commercial program, Fire Dynamics Simulator with Evacuation (FDS+EVAC). Only the fourth and fifth floors are modeled with an assumption that fire starts in a room located on the fourth floor. The parameter for evacuation simulations is location of fire initiation to observe the evacuation time and safety. Results show that the location of fire initiation is closer to exit, the more time is taken to evacuate. The case having the nearest location of fire initiation to exit has the lowest ratio of successful occupants to the total occupants. In addition, for safety evaluation, the evacuation time calculated from computer simulation model is compared with the tolerable evacuation time according to code in Japan. As a result, all cases are completed within the tolerable evacuation time. This study allows predicting evacuation time under various conditions of fire and can be used to evaluate evacuation appropriateness and fire safety of building.

Keywords: fire simulation, evacuation simulation, temperature, evacuation safety

Procedia PDF Downloads 351

Authors: S. Jakšić, B. Žmuk

Abstract:

The paper investigates the key factors of export dynamics for a set of Central and Southeast European (CSEE) countries in the context of current economic and financial crisis. In order to model the export dynamics a Global Vector Auto Regressive (GVAR) model is defined. As opposed to models which model each country separately, the GVAR combines all country models in a global model which enables obtaining important information on spill-over effects in the context of globalization and rising international linkages. The results of the study indicate that for most of the CSEE countries, exports are mainly driven by domestic shocks, both in the short run and in the long run. This study is the first application of the GVAR model to studying the export dynamics in the CSEE countries and therefore the results of the study present an important empirical contribution.

Keywords: export, GFEVD, global VAR, international trade, weak exogeneity

Procedia PDF Downloads 301

Authors: T. J. Jamaleddine

Abstract:

Purge columns or degasser vessels are widely used in the polyolefin process for removing trapped hydrocarbons and in-excess catalyst residues from the polymer particles. A uniform distribution of purged gases coupled with a plug-flow characteristic inside the column system is desirable to obtain optimum desorption characteristics of trapped hydrocarbon and catalyst residues. Computational Fluid Dynamics (CFD) approach is a promising tool for design optimization of these vessels. The success of this approach is profoundly dependent on the solution strategy and the choice of geometrical layout at the vessel outlet. Filling the column with solids and initially solving for the solids flow minimized numerical diffusion substantially. Adopting a cylindrical configuration at the vessel outlet resulted in less numerical instability and resembled the hydrodynamics flow of solids in the hopper segment reasonably well.

Keywords: CFD, degasser vessel, gas-solids flow, gas purging, purge column, species transport

Procedia PDF Downloads 129

Authors: Snigdha Sahai, Devaki Chikkavenkatappa Yellappa

Abstract:

This study outlines approaches for testing and validating stochastic models used in epidemiology, focusing on the integration and functional testing of simulation code. It details methods for combining simple functions into comprehensive simulations, distinguishing between deterministic and stochastic components, and applying tests to ensure robustness. Techniques include isolating stochastic elements, utilizing large sample sizes for validation, and handling special cases. Practical examples are provided using R code to demonstrate integration testing, handling of incorrect inputs, and special cases. The study emphasizes the importance of both functional and defensive programming to enhance code reliability and user-friendliness.

Keywords: computational epidemiology, epidemiology, public health, infectious disease modeling, statistical analysis, health data analysis, disease transmission dynamics, predictive modeling in health, population health modeling, quantitative public health, random sampling simulations, randomized numerical analysis, simulation-based analysis, variance-based simulations, algorithmic disease simulation, computational public health strategies, epidemiological surveillance, disease pattern analysis, epidemic risk assessment, population-based health strategies, preventive healthcare models, infection dynamics in populations, contagion spread prediction models, survival analysis techniques, epidemiological data mining, host-pathogen interaction models, risk assessment algorithms for disease spread, decision-support systems in epidemiology, macro-level health impact simulations, socioeconomic determinants in disease spread, data-driven decision making in public health, quantitative impact assessment of health policies, biostatistical methods in population health, probability-driven health outcome predictions

Procedia PDF Downloads 9

Authors: Loren S. Bernal., Catalina Castillo, Carel E. Carvajal, José F. Ibla

Abstract:

Plastic pollution, specifically microplastics, has become a significant issue in aquatic ecosystems worldwide. The large amount of plastic waste carried by water tributaries has resulted in the accumulation of microplastics in water bodies. The polymer aging process caused by environmental influences such as photodegradation and chemical degradation of additives leads to polymer embrittlement and properties change that require degradation or reduction procedures in rivers. However, there is a lack of such procedures for freshwater entities that develop over extended periods. The aim of this study is evaluate the potential of Pleurotus ostreatus a fungus, in reducing lowdensity polyethylene microplastics present in freshwater samples collected from the middle basin of the Magdalena River in Colombia. The study aims to evaluate this process both in vitro and in silico by identifying the growth capacity of Pleurotus ostreatus in the presence of microplastics and identifying the most likely interactions of Pleurotus ostreatus enzymes and their affinity energies. The study follows an engineering development methodology applied on an experimental basis. The in vitro evaluation protocol applied in this study focused on the growth capacity of Pleurotus ostreatus on microplastics using enzymatic inducers. In terms of in silico evaluation, molecular simulations were conducted using the Autodock 1.5.7 program to calculate interaction energies. The molecular dynamics were evaluated by using the myPresto Portal and GROMACS program to calculate radius of gyration and Energies.The results of the study showed that Pleurotus ostreatus has the potential to degrade low-density polyethylene microplastics. The in vitro evaluation revealed the adherence of Pleurotus ostreatus to LDPE using scanning electron microscopy. The best results were obtained with enzymatic inducers as a MnSO4 generating the activation of laccase or manganese peroxidase enzymes in the degradation process. The in silico modelling demonstrated that Pleurotus ostreatus was able to interact with the microplastics present in LDPE, showing affinity energies in molecular docking and molecular dynamics shown a minimum energy and the representative radius of gyration between each enzyme and its substract. The study contributes to the development of bioremediation processes for the removal of microplastics from freshwater sources using the fungus Pleurotus ostreatus. The in silico study provides insights into the affinity energies of Pleurotus ostreatus microplastic degrading enzymes and their interaction with low-density polyethylene. The study demonstrated that Pleurotus ostreatus can interact with LDPE microplastics, making it a good agent for the development of bioremediation processes that aid in the recovery of freshwater sources. The results of the study suggested that bioremediation could be a promising approach to reduce microplastics in freshwater systems.

Keywords: bioremediation, in silico modelling, microplastics, Pleurotus ostreatus

Procedia PDF Downloads 114

Authors: Ainoa Guinart, Maria Korpidou, Daniel Doellerer, Cornelia Palivan, Ben L. Feringa

Abstract:

Stimuli responsive systems arise from the need to meet unsolved needs of current molecular drugs. Our study presents the design of a delivery system with high spatiotemporal control and tuneable release profiles. We study the incorporation of a hydrophobic synthetic molecular motor into PDMS-b-PMOXA block copolymer vesicles to create a self-assembled system. We prove their successful incorporation and selective activation by low powered visible light (λ 430 nm, 6.9 mW). We trigger the release of a fluorescent dye with high release efficiencies over sequential cycles (up to 75%) with the ability to turn on and off the release behaviour on demand by light irradiation. Low concentrations of photo-responsive units are proven to trigger release down to 1 mol% of molecular motor. Finally, we test our system in relevant physiological conditions using a lung cancer cell line and the encapsulation of an approved drug. Similar levels of cell viability are observed compared to the free-given drugshowing the potential of our platform to deliver functional drugs on demand with the same efficiency and lower toxicity.

Keywords: molecular motor, polymer, drug delivery, light-responsive, cancer, selfassembly

Procedia PDF Downloads 135

Authors: Mateen A Khan, Taj Mohammad, Md. Imtaiyaz Hassan

Abstract:

Alzheimer’s disease is characterized by the accumulation of the processing products of the amyloid beta peptide cleaved by amyloid precursor protein (APP). Iron increases the synthesis of amyloid beta peptides, which is why iron is present in Alzheimer's disease patients' amyloid plaques. Iron misregulation in the brain is linked to the overexpression of APP protein, which is directly related to amyloid-β aggregation in Alzheimer’s disease. The APP 5'-UTR region encodes a functional iron-responsive element (IRE) stem-loop that represents a potential target for modulating amyloid production. Targeted regulation of APP gene expression through the modulation of 5’-UTR sequence function represents a novel approach for the potential treatment of AD because altering APP translation can be used to improve both the protective brain iron balance and provide anti-amyloid efficacy. The molecular docking analysis of APP IRE RNA with eukaryotic translation initiation factors yields several models exhibiting substantial binding affinity. The finding revealed that the interaction involved a set of functionally active residues within the binding sites of eIF4F. Notably, APP IRE RNA and eIF4F interaction were stabilized by multiple hydrogen bonds with residues of APP IRE RNA and eIF4F. It was evident that APP IRE RNA exhibited a structural complementarity that tightly fit within binding pockets of eIF4F. The simulation studies further revealed the stability of the complexes formed between RNA and eIF4F, which is crucial for assessing the strength of these interactions and subsequent roles in the pathophysiology of Alzheimer’s disease. In addition, MD simulations would capture conformational changes in the IRE RNA and protein molecules during their interactions, illustrating the mechanism of interaction, conformational change, and unbinding events and how it may affect aggregation propensity and subsequent therapeutic implications. Our binding studies correlated well with the translation efficiency of APP mRNA. Overall, the outcome of this study suggests that the genomic modification and/or inhibiting the expression of amyloid protein by targeting APP IRE RNA can be a viable strategy to identify potential therapeutic targets for AD and subsequently be exploited for developing novel therapeutic approaches.

Keywords: Alzheimer's disease, Protein-RNA interaction analysis, molecular docking simulations, conformational dynamics, binding stability, binding kinetics, protein synthesis.

Procedia PDF Downloads 66

Authors: Chuanzhi Chen, Wenjing Yu

Abstract:

Parabolic cylindrical deployable antenna has the characteristics of wide cutting width, strong directivity, high gain, and easy automatic beam scanning. While, due to its large size, high flexibility, and strong coupling, the deployment process of parabolic cylindrical deployable antenna presents such problems as unsynchronized deployment speed, large local deformation and discontinuous switching of deployment state. A large deployable parabolic cylindrical antenna is taken as the research object, and the problem of unfolding process instability of cylindrical antenna is studied in the paper, which is caused by multiple factors such as multiple closed loops, elastic deformation, motion friction, and gap collision. Firstly, the multi-flexible system dynamics model of large-scale parabolic cylindrical antenna is established to study the influence of friction and elastic deformation on the stability of large multi-closed loop antenna. Secondly, the evaluation method of antenna expansion stability is studied, and the quantitative index of antenna configuration design is proposed to provide a theoretical basis for improving the overall performance of the antenna. Finally, through simulation analysis and experiment, the development dynamics and stability of large-scale parabolic cylindrical antennas are verified by in-depth analysis, and the principles for improving the stability of antenna deployment are summarized.

Keywords: multibody dynamics, expandable parabolic cylindrical antenna, stability, flexible deformation

Procedia PDF Downloads 147

Authors: Jiří Barta

Abstract:

The paper deals with simulation programs of spread of harmful substances. Air pollution has a direct impact on the quality of human life and environmental protection is currently a very hot topic. Therefore, the paper focuses on the simulation of release of harmful substances. The first part of article deals with perspectives and possibilities of implementation outputs of simulations programs into the system which is education and of practical training of the management staff during emergency events in the frame of critical infrastructure. The last part shows the practical testing and evaluation of simulation programs. Of the tested simulations software been selected Symos97. The tool offers advanced features for setting leakage. Gradually allows the user to model the terrain, location, and method of escape of harmful substances.

Keywords: Computer Simulation, Symos97, Spread, Simulation Software, Harmful Substances

Procedia PDF Downloads 299

Authors: Etsuo Morishita

Abstract:

In this paper, we show shallow water in a tin box as an analogous simulation tool for high-speed aerodynamics education and research. It is customary that we use a water tank to create shallow water flow. While a flow in a water tank is not necessarily uniform and is sometimes wavy, we can visualize a clear supercritical flow even when we move a body manually in stationary water in a simple shallow tin box. We can visualize a blunt shock wave around a moving circular cylinder together with a shock pattern around a diamond airfoil. Another interesting analogous experiment is a hydrodynamic shock tube with water and tea. We observe the contact surface clearly due to color difference of the two liquids those are invisible in the real gas dynamics experiment. We first revisit the similarities between high-speed aerodynamics and shallow water hydraulics. Several educational and research experiments are then introduced for engineering students. Shallow water experiments in a tin box simulate properly the high-speed flows.

Keywords: aerodynamics compressible flow, gas dynamics, hydraulics, shock wave

Procedia PDF Downloads 302

Authors: Katja Ignatieva, Patrick Wong

Abstract:

We investigated the dynamics of high frequency energy prices, including crude oil and electricity prices. The returns of underlying quantities are modelled using various parametric models such as stochastic framework with jumps and stochastic volatility (SVCJ) as well as non-parametric alternatives, which are purely data driven and do not require specification of the drift or the diffusion coefficient function. Using different statistical criteria, we investigate the performance of considered parametric and nonparametric models in their ability to forecast price series and volatilities. Our models incorporate possible seasonalities in the underlying dynamics and utilise advanced estimation techniques for the dynamics of energy prices.

Keywords: stochastic volatility, affine jump-diffusion models, high frequency data, model specification, markov chain monte carlo

Procedia PDF Downloads 104

Authors: Abishek Rajkumar

Abstract:

Antibiotic resistance can occur naturally given the selective pressure placed on antibiotics. Within a large population of bacteria, there is a significant chance that some of those bacteria can develop resistance via mutations or genetic recombination. However, a growing public health concern has arisen over the fact that antibiotic resistance has increased significantly over the past few decades. This is because humans have been over-consuming and producing antibiotics, which has ultimately accelerated the antibiotic resistance seen in these bacteria. The product of all of this is an ongoing race between scientists and the bacteria as bacteria continue to develop resistance, which creates even more demand for an antibiotic that can still terminate the newly resistant strain of bacteria. This paper will focus on a myriad of aspects of antibiotic resistance in bacteria starting with how it occurs on a molecular level and then focusing on the antibiotic concentrations and how they affect the resistance and fitness seen in bacteria.

Keywords: antibiotic, molecular, mutation, resistance

Procedia PDF Downloads 323

Authors: Long Kim Vu

Abstract:

The central processing unit in Electro-Optical devices is a Field-programmable gate array (FPGA) chip package allowing flexible, reconfigurable computing but energy consumption. Because chip package is placed in isolated devices based on IP67 waterproof standard, there is no air circulation and the heat dissipation is a challenge. In this paper, the author successfully modeled a chip package which various interposer materials such as silicon, glass and organics. Computational fluid dynamics (CFD) was utilized to analyze the thermal performance of chip package in the case of considering comprehensive heat transfer modes: conduction, convection and radiation, which proposes equivalent heat dissipation. The logic chip temperature varying with time is compared between the simulation and experiment results showing the excellent correlation, proving the reasonable chip modeling and simulation method.

Keywords: CFD, FPGA, heat transfer, thermal analysis

Procedia PDF Downloads 184

Authors: Alexander Blokhin, Ekaterina Kruglova, Boris Semisalov

Abstract:

Mathematical model based on the mesoscopic theory of polymer dynamics is developed for numerical simulation of the flows of polymeric liquid between two coaxial cylinders. This model is a system of nonlinear partial differential equations written in the cylindrical coordinate system and coupled with the heat conduction equation including a specific dissipation term. The stationary flows similar to classical Poiseuille ones are considered, and the resolving equations for the velocity of flow and for the temperature are obtained. For solving them, a fast pseudospectral method is designed based on Chebyshev approximations, that enables one to simulate the flows through the channels with extremely small relative values of the radius of inner cylinder. The numerical analysis of the dependance of flow on this radius and on the values of dissipation constant is done.

Keywords: dynamics of polymeric liquid, heat dissipation, singularly perturbed problem, pseudospectral method, Chebyshev polynomials, stabilization technique

Procedia PDF Downloads 290

Authors: Nashrawan Naser Taha, Andrew M. Cox

Abstract:

In a multi-cultural learning context, where ties are weak and dynamic, combining qualitative with quantitative research methods may be more effective. Such a combination may also allow us to answer different types of question, such as about people’s perception of the network. In this study the use of observation, interviews and photos were explored as ways of enhancing data from social network questionnaires. Integrating all of these methods was found to enhance the quality of data collected and its accuracy, also providing a richer story of the network dynamics and the factors that shaped these changes over time.

Keywords: mixed methods, social network analysis, multi-cultural learning, social network dynamics

Procedia PDF Downloads 512

Authors: Geetanjali Yadav, Arpit Mishra, Parthsarathi Ghosh, Ramkrishna Sen

Abstract:

The world is facing problems of increasing global CO2 emissions, climate change and fuel crisis. Therefore, several renewable and sustainable energy alternatives should be investigated to replace non-renewable fuels in future. Algae presents itself a versatile feedstock for the production of variety of fuels (biodiesel, bioethanol, bio-hydrogen etc.) and high value compounds for food, fodder, cosmetics and pharmaceuticals. Microalgae are simple microorganisms that require water, light, CO2 and nutrients for growth by the process of photosynthesis and can grow in extreme environments, utilize waste gas (flue gas) and waste waters. Mixing, however, is a crucial parameter within the culture system for the uniform distribution of light, nutrients and gaseous exchange in addition to preventing settling/sedimentation, creation of dark zones etc. The overarching goal of the present study is to improve photobioreactor (PBR) design for enhancing dissolution of CO2 from ambient air (0.039%, v/v), pure CO2 and coal-fired flue gas (10 ± 2%) into microalgal PBRs. Computational fluid dynamics (CFD), a state-of-the-art technique has been used to solve partial differential equations with turbulence closure which represents the dynamics of fluid in a photobioreactor. In this paper, the hydrodynamic performance of the PBR has been characterized and compared with that of the conventional bubble column PBR using CFD. Parameters such as flow rate (Q), mean velocity (u), mean turbulent kinetic energy (TKE) were characterized for each experiment that was tested across different aeration schemes. The results showed that the modified PBR design had superior liquid circulation properties and gas-liquid transfer that resulted in creation of uniform environment inside PBR as compared to conventional bubble column PBR. The CFD technique has shown to be promising to successfully design and paves path for a future research in order to develop PBRs which can be commercially available for scale-up microalgal production.

Keywords: computational fluid dynamics, microalgae, bubble column photbioreactor, flue gas, simulation

Procedia PDF Downloads 231

Authors: Boukli Hacene Faiza, Soufi Wassila, Ghalem Said

Abstract:

The oral antidiabetics drugs such as alpha glucosidase inhibitors present undesirable effects like acarbose. Flavonoids are class of molecules widely distributed in plants, for this reason we are interested in our work to study the inhibition in silico of alpha glucosidase by natural ligands ( flavonoids analogues) using molecular modeling methods using MOE (Molecular Operating Environment) software to predict their interaction with this enzyme with score energy, ADME /T tests and druglikeness properties experiments. Two flavonoids Beicalein and Apigenin have high binding affinity with alpha glucosidase with lower IC50 supposed potent inhibitors.

Keywords: alpha glucosidase, flavonoides analogues, drug research, molecular modeling

Procedia PDF Downloads 107

Authors: Hamza Javar Magnier, Leslie V. Woodcock

Abstract:

It has been reported that at temperatures above the critical there is no “continuity of liquid and gas”, as originally hypothesized by van der Waals. Rather, both gas and liquid phases, with characteristic properties as such, extend to supercritical temperatures. Each phase is bounded by the locus of a percolation transition, i.e. a higher-order thermodynamic phase change associated with percolation of gas clusters in a large void, or liquid interstitial vacancies in a large cluster. Between these two-phase bounds, it is reported there exists a mesophase that resembles an otherwise homogeneous dispersion of gas micro-bubbles in liquid (foam) and a dispersion of liquid micro-droplets in gas (mist). Such a colloidal-like state of a pure one-component fluid represents a hitherto unchartered equilibrium state of matter besides pure solid, liquid or gas. Here we provide compelling evidence, from molecular dynamics (MD) simulations, for the existence of this supercritical mesophase and its colloidal nature. We report preliminary results of computer simulations for a model fluid using a simplistic representation of atoms or molecules, i.e. a hard-core repulsion with an attraction so short that the atoms are referred to as “adhesive spheres”. Molecular clusters, and hence percolation transitions, are unambiguously defined. Graphics of color-coded clusters show colloidal characteristics of the supercritical mesophase.

Keywords: critical phenomena, mesophase, supercritical, square-well, critical parameters

Procedia PDF Downloads 426