Search results for: computational chemistry

Authors: Sebastian Gerber, Julian Fesel, Christian Zimmer, Pauline Yzombard, Daniel Comparat, Michael Doser

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Molecular anions play a central role in a wide range of fields: from atmospheric and interstellar science, anionic superhalogens to the chemistry of highly correlated systems. However, up to now the synthesis of negative ions in a controlled manner at ultracold temperatures, relevant for the processes in which they are involved, is currently limited to a few Kelvin by supersonic beam expansion followed by resistive, buffer gas or electron cooling in cryogenic environments. We present a realistic scheme for laser cooling of C2- molecules to sub-Kelvin temperatures, which has so far only been achieved for a few neutral diatomic molecules. The generation of a pulsed source of C2- and subsequent laser cooling techniques of C2- molecules confined in a Penning trap are reviewed. Further, laser cooling of one anionic species would allow to sympathetically cool other molecular anions, electrons and antiprotons that are confined in the same trapping potential. In this presentation the status of the experiment and the feasibility of C2- sympathetic Doppler laser cooling, photo-detachment cooling and AC-Stark Sisyphus cooling will be reviewed.

Keywords: antiprotons, anions, cooling of ions and molecules, Doppler cooling, photo-detachment, penning trap, Sisyphus cooling, sympathetic cooling

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Authors: Sharfi Dirar, Shihab Elhaj, Ahmed El Fatih

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Computational fluid dynamics were used to simulate and study the heated water boiler tube for both normal and rifled tube with a refinement of the mesh to check the convergence. The operation condition was taken from GARRI power station and used in a boundary condition accordingly. The result indicates the rifled tube has higher heat transfer efficiency than the normal tube.

Keywords: boiler tube, convergence check, normal tube, rifled tube

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Authors: Aniketh Ravukutam, Rajath Rao M., Pradyumna S. A.

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In the past few decades there has been great advancement in use of aerodynamics in cars. Now its use has been evident from commercial cars to race cars for achieving higher speeds, stability and efficiency. This paper focusses on studying the effects of aerodynamics in Formula Student car. These cars weigh around 200kgs with an average speed of 60kmph. With increasing competition every year, developing a competitive car is a herculean task. The race track comprises mostly of tight corners and little or no straights thus testing the car’s cornering capabilities. Higher cornering speeds can be achieved by increasing traction at the tires. Studying the aerodynamics helps in achieving higher traction without much addition in overall weight of car. The main focus is to develop an aerodynamic package involving front wing, under tray and body to obtain an optimum value of down force. The initial process involves the detail study of geometrical constraints mentioned in the rule book and calculating the limiting value of drag as per the engine specifications. The successive steps involve conduction of various iterations in ANSYS for selection of airfoils, deciding the number of elements, designing the nose for low drag, channelizing the flow under the body and obtain an optimum value of down force within the limits defined in the initial process. The final step involves design of model using these results in Virtual environment called OptimumLap® for detailed study of performance with and without the presence of aerodynamics. The CFD analysis results showed an overall down force of 377.44N with a drag of 164.08N. The corresponding parameters of the last model were applied in OptimumLap® and an improvement of 3.5 seconds in lap times was observed.

Keywords: aerodynamics, formula student, traction, front wing, undertray, body, rule book, drag, down force, virtual environment, computational fluid dynamics (CFD)

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Authors: Princess Stephanie P. Llanos, Rinlee Butch M. Cervera

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Lithium iron phosphate (LiFePO4) is a potential cathode material for lithium-ion batteries due to its promising characteristics. In this study, carbon-coated nanograined LiFePO4 is synthesized via wet chemistry method at a low temperature of 400 °C and investigated its performance as a cathode in Lithium battery. The X-ray diffraction pattern of the synthesized samples can be indexed to an orthorhombic LiFePO4 structure. Agglomerated particles that range from 200 nm to 300 nm are observed from scanning electron microscopy images. Transmission electron microscopy images confirm the crystalline structure of LiFePO4 and coating of amorphous carbon layer. Elemental mapping using Energy dispersive spectroscopy analysis revealed the homogeneous dispersion of Fe, P, O, and C elements. On the other hand, the electrochemical performances of the synthesized cathodes were investigated using cyclic voltammetry, galvanostatic charge/discharge tests with different C-rates, and cycling performances. Galvanostatic charge and discharge measurements revealed that the sample sintered at 400 °C for 3 hours with carbon coating demonstrated the highest capacity among the samples which reaches up to 160 mAhg⁻¹ at 0.1C rate.

Keywords: cathode, charge-discharge, electrochemical, lithium batteries

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Authors: Hassan Nour, Nouh Mounadi, Oussama Abchir, Belaidi Salah, Samir Chtita

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Cholinesterase enzymes are biological catalysts essential for the transformation of acetylcholine, which is a neurotransmitter implicated in memory and learning, into acetic acid and choline, altering the neurotransmission process in Alzheimer’s disease patients. Therefore, inhibition of cholinesterase enzymes is a relevant strategy for the symptomatic treatment of Alzheimer’s disease. The current investigation aims to explore potential Cholinesterase (ChE) inhibitors through a comprehensive computational approach. Forty-nine phytoconstituents extracted from Cannabis sativa L were in-silico screened using molecular docking, pharmacokinetic and toxicological analysis to evaluate their possible inhibitory effect towards the cholinesterase enzymes. Two phytoconstituents belonging to cannabinoid derivatives were revealed to be promising candidates for Alzheimer therapy by acting as cholinesterase inhibitors. They have exhibited high binding affinities towards the cholinesterase enzymes and showed their ability to interact with key residues involved in cholinesterase enzymatic activity. In addition, they presented good ADMET profiles allowing them to be promising oral drug candidates. Furthermore, molecular dynamics (MD) simulations were executed to explore their interactions stability under mimetic biological conditions and thus support our findings. To corroborate the docking results, the binding free energy corresponding to the more stable ligand-ChE complexes was re-estimated by applying the MM-PBSA method. MD and MM-PBSA studies affirmed that the ligand-ChE recognition is spontaneous reaction leading to stable complexes. The conducted investigations have led to great findings that would strongly guide the pharmaceutical industries towards the rational development of potent anti-Alzheimer agents.

Keywords: alzheimer’s disease, molecular docking, cannabis sativa l, cholinesterase inhibitors

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Authors: Radoslaw Pytlak, Damian Suski

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The aim of the paper is to provide a computational tool for planning a haemodialysis process. It is shown that optimization methods can be used to obtain the most effective treatment focused on removing both urea and phosphorus during the process. In order to achieve that, the IV–compartment model of phosphorus kinetics is applied. This kinetics model takes into account a rebound phenomenon that can occur during haemodialysis and results in a hybrid model of the process. Furthermore, vector fields associated with the model equations are such that it is very likely that using the most intuitive objective functions in the planning problem could lead to solutions which include sliding motions. Therefore, building computational tools for solving the problem of planning a haemodialysis process has required constructing numerical algorithms for solving optimal control problems with hybrid systems. The paper concentrates on minimum time control of hybrid systems since this control objective is the most suitable for the haemodialysis process considered in the paper. The presented approach to optimal control problems with hybrid systems is different from the others in several aspects. First of all, it is assumed that a hybrid system can exhibit sliding modes. Secondly, the system’s motion on the switching surface is described by index 2 differential–algebraic equations, and that guarantees accurate tracking of the sliding motion surface. Thirdly, the gradients of the problem’s functionals are evaluated with the help of adjoint equations. The adjoint equations presented in the paper take into account sliding motion and exhibit jump conditions at transition times. The optimality conditions in the form of the weak maximum principle for optimal control problems with hybrid systems exhibiting sliding modes and with piecewise constant controls are stated. The presented sensitivity analysis can be used to construct globally convergent algorithms for solving considered problems. The paper presents numerical results of solving the haemodialysis planning problem.

Keywords: haemodialysis planning process, hybrid systems, optimal control, sliding motion

Procedia PDF Downloads 187

Authors: Ali S. Gargoum

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Graphical modeling plays an important role in providing efficient probability calculations in high dimensional problems (computational efficiency). In this paper, we address one of such problems where we discuss fragmenting puff models and some distributional assumptions concerning models for the instantaneous, emission readings and for the fragmenting process. A graphical representation in terms of a junction tree of the conditional probability breakdown of puffs and puff fragments is proposed.

Keywords: graphical models, influence diagrams, junction trees, Bayesian nets

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Authors: Abdelhadi Adam Salih Denei

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Silver nanoparticles (AgNPs) have been used in cancer therapy, and the area of nanomedicine has made unheard-of strides in recent years. A thorough summary of the development and assessment of AgNPs for their possible use in the fight against cancer is the goal of this review. Targeted delivery methods have been designed to optimise therapeutic efficacy by using AgNPs' distinct physicochemical features, such as their size, shape, and surface chemistry. Firstly, the study provides an overview of the several synthesis routes—both chemical and green—that are used to create AgNPs. Natural extracts and biomolecules are used in green synthesis techniques, which are becoming more and more popular since they are biocompatible and environmentally benign. It is next described how synthesis factors affect the physicochemical properties of AgNPs, emphasising how crucial it is to modify these parameters for particular therapeutic uses. An extensive analysis is conducted on the anticancer potential of AgNPs, emphasising their capacity to trigger apoptosis, impede angiogenesis, and alter cellular signalling pathways. The analysis also investigates the potential benefits of combining AgNPs with currently used cancer treatment techniques, including radiation and chemotherapy. AgNPs' safety profile for use in clinical settings is clarified by a comprehensive evaluation of their cytotoxicity and biocompatibility.

Keywords: silver nanoparticles, cancer, nanocarrier system, targeted delivery

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Authors: Shankaran Sitarama

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New Product Development (NPD) is invariably a team effort and involves effective teamwork. NPD team has members from different disciplines coming together and working through the different phases all the way from conceptual design phase till the production and product roll out. Creativity and Innovation are some of the key factors of successful NPD. Team members going through the different phases of NPD interact and work closely yet challenge each other during the design phases to brainstorm on ideas and later converge to work together. These two traits require the teams to have a divergent and a convergent thinking simultaneously. There needs to be a good balance. The team dynamics invariably result in conflicts among team members. While some amount of conflict (ideational conflict) is desirable in NPD teams to be creative as a group, relational conflicts (or discords among members) could be detrimental to teamwork. Team communication truly reflect these tensions and team dynamics. In this research, team communication (emails) between the members of the NPD teams is considered for analysis. The email communication is processed through a semantic analysis algorithm (LSA) to analyze the content of communication and a semantic similarity analysis to arrive at a social network graph that depicts the communication amongst team members based on the content of communication. The amount of communication (content and not frequency of communication) defines the interaction strength between the members. Social network adjacency matrix is thus obtained for the team. Standard social network analysis techniques based on the Adjacency Matrix (AM) and Dichotomized Adjacency Matrix (DAM) based on network density yield network graphs and network metrics like centrality. The social network graphs are then rendered for visual representation using a Metric Multi-Dimensional Scaling (MMDS) algorithm for node placements and arcs connecting the nodes (representing team members) are drawn. The distance of the nodes in the placement represents the tie-strength between the members. Stronger tie-strengths render nodes closer. Overall visual representation of the social network graph provides a clear picture of the team’s interactions. This research reveals four distinct patterns of team interaction that are clearly identifiable in the visual representation of the social network graph and have a clearly defined computational scheme. The four computational patterns of team interaction defined are Central Member Pattern (CMP), Subgroup and Aloof member Pattern (SAP), Isolate Member Pattern (IMP), and Pendant Member Pattern (PMP). Each of these patterns has a team dynamics implication in terms of the conflict level in the team. For instance, Isolate member pattern, clearly points to a near break-down in communication with the member and hence a possible high conflict level, whereas the subgroup or aloof member pattern points to a non-uniform information flow in the team and some moderate level of conflict. These pattern classifications of teams are then compared and correlated to the real level of conflict in the teams as indicated by the team members through an elaborate self-evaluation, team reflection, feedback form and results show a good correlation.

Keywords: team dynamics, team communication, team interactions, social network analysis, sna, new product development, latent semantic analysis, LSA, NPD teams

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Authors: Khairil I. Othman, Mahfuzah Mahayaddin, Zarina Bibi Ibrahim

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We develop and demonstrate a computationally efficient numerical technique to solve first order stiff differential equations. This technique is based on block method whereby three approximate points are calculated. The Cholistani of varied step sizes are presented in divided difference form. Stability regions of the formulae are briefly discussed in this paper. Numerical results show that this block method perform very well compared to existing methods.

Keywords: block method, divided difference, stiff, computational

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Authors: Sung-Jun Yoo, Kazuhide Ito

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In this study, a comprehensive computer simulated person (CSP) that integrates computational human model (virtual manikin) and respiratory tract model (virtual airway), was applied for estimation of indoor environmental quality. Moreover, an inclusive prediction method was established by integrating computational fluid dynamics (CFD) analysis with advanced CSP which is combined with physiologically-based pharmacokinetic (PBPK) model, unsteady thermoregulation model for analysis targeting micro-climate around human body and respiratory area with high accuracy. This comprehensive method can estimate not only the contaminant inhalation but also constant interaction in the contaminant transfer between indoor spaces, i.e., a target area for indoor air quality (IAQ) assessment, and respiratory zone for health risk assessment. This study focused on the usage of the CSP as an air/thermal quality sensor in indoors, which means the application of comprehensive model for assessment of IAQ and thermal environmental quality. Demonstrative analysis was performed in order to examine the applicability of the comprehensive model to the heating, ventilation, air conditioning (HVAC) control scheme. CSP was located at the center of the simple model room which has dimension of 3m×3m×3m. Formaldehyde which is generated from floor material was assumed as a target contaminant, and flow field, sensible/latent heat and contaminant transfer analysis in indoor space were conducted by using CFD simulation coupled with CSP. In this analysis, thermal comfort was evaluated by thermoregulatory analysis, and respiratory exposure risks represented by adsorption flux/concentration at airway wall surface were estimated by PBPK-CFD hybrid analysis. These Analysis results concerning IAQ and thermal comfort will be fed back to the HVAC control and could be used to find a suitable ventilation rate and energy requirement for air conditioning system.

Keywords: CFD simulation, computer simulated person, HVAC control, indoor environmental quality

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Authors: Ramandeep Kaur, Ashok Kumar Malik

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Fabric Phase Sorptive Extraction (FPSE) combined with Gas chromatography Mass Spectrometry (GCMS) has been developed for the determination of nineteen organochlorine pesticides in various aqueous samples. The method consolidates the features of sol-gel derived microextraction sorbents with rich surface chemistry of cellulose fabric substrate which could directly extract sample from complex sample matrices and incredibly improve the operation with decreased pretreatment time. Some vital parameters such as kind and volume of extraction solvent and extraction time were examinedand optimized. Calibration curves were obtained in the concentration range 0.5-500 ng/mL. Under the optimum conditions, the limits of detection (LODs) were in the range 0.033 ng/mL to 0.136 ng/mL. The relative standard deviations (RSDs) for extraction of 10 ng/mL 0f OCPs were less than 10%. The developed method has been applied for the quantification of these compounds in aqueous and fruit juice samples. The results obtained proved the present method to be rapid and feasible for the determination of organochlorine pesticides in aqueous samples.

Keywords: fabric phase sorptive extraction, gas chromatography-mass spectrometry, organochlorine pesticides, sample pretreatment

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Authors: Deboraj Muchahary, Amlan Deep Borah Abir J. Mondal, Alak Majumder

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A discrete cosine transform (DCT) is described and a technique to compute it using fast Fourier transform (FFT) is developed. In this work, DCT of a finite length sequence is obtained by incorporating CORDIC methodology in radix-2 FFT algorithm. The proposed methodology is simple to comprehend and maintains a regular structure, thereby reducing computational complexity. DCTs are used extensively in the area of digital processing for the purpose of pattern recognition. So the efficient computation of DCT maintaining a transparent design flow is highly solicited.

Keywords: DCT, DFT, CORDIC, FFT

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Authors: Julia Zimmerman, Gaurav Savant

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This study aims to evaluate the efficacy of the U.S. Army Corp of Engineers’ River Analysis System (HEC-RAS) application to modeling the hydraulics of estuaries. HEC-RAS has been broadly used for a variety of riverine applications. However, it has not been widely applied to the study of circulation in estuaries. This report details the model development and validation of a combined 1D/2D unsteady flow hydraulic model using HEC-RAS for estuaries and they are associated with tidally influenced rivers. Two estuaries, Galveston Bay and Delaware Bay, were used as case studies. Galveston Bay, a bar-built, vertically mixed estuary, was modeled for the 2005 calendar year. Delaware Bay, a drowned river valley estuary, was modeled from October 22, 2019, to November 5, 2019. Water surface elevation was used to validate both models by comparing simulation results to NOAA’s Center for Operational Oceanographic Products and Services (CO-OPS) gauge data. Simulations were run using the Diffusion Wave Equations (DW), the Shallow Water Equations, Eulerian-Lagrangian Method (SWE-ELM), and the Shallow Water Equations Eulerian Method (SWE-EM) and compared for both accuracy and computational resources required. In general, the Diffusion Wave Equations results were found to be comparable to the two Shallow Water equations sets while requiring less computational power. The 1D/2D combined approach was valid for study areas within the 2D flow area, with the 1D flow serving mainly as an inflow boundary condition. Within the Delaware Bay estuary, the HEC-RAS DW model ran in 22 minutes and had an average R² value of 0.94 within the 2-D mesh. The Galveston Bay HEC-RAS DW ran in 6 hours and 47 minutes and had an average R² value of 0.83 within the 2-D mesh. The longer run time and lower R² for Galveston Bay can be attributed to the increased length of the time frame modeled and the greater complexity of the estuarine system. The models did not accurately capture tidal effects within the 1D flow area.

Keywords: Delaware bay, estuarine hydraulics, Galveston bay, HEC-RAS, one-dimensional modeling, two-dimensional modeling

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Authors: A. Achour L. Chekour, A. Mekroud

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Tribology, the science of lubrication, friction and wear, plays an important role in science "crossroads" initiated by the recent developments in the industry. Its multidisciplinary nature reinforces its scientific interest. It covers all the sciences that deal with the contact between two solids loaded and relative motion. It is thus one of the many intersections more clearly established disciplines such as solid mechanics and the fluids, rheological, thermal, materials science and chemistry. As for his experimental approach, it is based on the physical and processing signals and images. The optimization of operating conditions by cutting tool must contribute significantly to the development and productivity of advanced automation of machining techniques because their implementation requires sufficient knowledge of how the process and in particular the evolution of tool wear. In addition, technological advances have developed the use of very hard materials, refractory difficult machinability, requiring highly resistant materials tools. In this study, we present the behavior wear a machining tool during the roughing operation according to the cutting parameters. The interpretation of the experimental results is based mainly on observations and analyzes of sharp edges e tool using the latest techniques: scanning electron microscopy (SEM) and optical rugosimetry laser beam.

Keywords: friction, wear, tool, cutting

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Authors: M.Ayazi, N. Golshan Ebrahimi

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The development of antibacterial surface has devoted extensive researches and important field due to the growing antimicrobial resistance strains. The superhydrophobic surface has raised attention because of reducing bacteria adhesion in the absence of antibiotic agents. Evaluating the current development antibacterial surface has to be investigating to consider the potential of applying superhydrophobic surface to reduce bacterial adhesion or role of patterned surfaces on it. In this study, we present different samples with bio-inspired hierarchical and microstructures to consider their ability in reducing bacterial adhesion. The structures have inspired from rice-like pattern and lotus-leaf that developed on the polydimethylsiloxane (PDMS) and polypropylene (PP). The results of the attachment behaviors have considered on two bacteria strains of gram-negative Escherichia coli (E. coli) bacteria and gram-positive Staphylococcus aureus (S. aureus). The reduction of bacteria adhesion on these roughness surfaces demonstrated the effectiveness of rinsing ability on removing bacterial cells on structured plastic surfaces. Results have also offered the important role of bacterial species, material chemistry and hierarchical structure to prevent bacterial adhesion.

Keywords: hierarchical structure, self-cleaning, lotus-effect, bactericidal

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

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The complexes of transition metals with various organic ligands have been extensively studied as models of some important pharmaceutical molecules. It was found that biological properties of different substituted organic molecules are improved when they are complexed by different metals. Therefore, it is of great importance for the development of coordination chemistry to explore the assembly of functional organic ligands with metal ion and to investigate the relationship between the structure and property. In the present work, we have bioassayed the antibacterial potency of benzimidazoles and their metal salts (Cu or Zn) against yeast Sarcina lutea. In order to validate our in vitro study, we performed in silico studies using molecular docking software. The investigated compounds and their metal complexes (Cu, Zn) showed good to moderate inhibitory activity against Sarcina lutea. In silico docking studies of the synthesized compounds suggested that complexed benzimidazoles have a greater binding affinity and improved antibacterial activity in comparison with non-complexed ligands. These results are part of the CMST COST Action No. 1105 "Functional metal complexes that bind to biomolecules".

Keywords: organometallic complexes, benzimidazoles, chemometric design, Sarcina lutea

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Authors: Leon Mishnaevsky Jr., Gaoming Dai

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3D numerical simulations of fatigue damage of multiscale fiber reinforced polymer composites with secondary nanoclay reinforcement are carried out. Macro-micro FE models of the multiscale composites are generated automatically using Python based software. The effect of the nanoclay reinforcement (localized in the fiber/matrix interface (fiber sizing) and distributed throughout the matrix) on the crack path, damage mechanisms and fatigue behavior is investigated in numerical experiments.

Keywords: computational mechanics, fatigue, nanocomposites, composites

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Authors: Anupama Sekhar, Preeti Saryan, Vinita Gowda

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Plants, due to their sedentary lifestyle, have evolved mechanisms to synthesize a huge diversity of complex, specialized chemical metabolites, a majority of them being volatile organic compounds (VOCs). These VOCs are heavily involved in their biotic and abiotic interactions. Since chemical composition could be under the same selection processes as other morphological characters, we test if VOCs can be used to taxonomically distinguish species in the well-studied, fragrant ginger genus -Hedychium (Zingiberaceae). We propose that variations in the volatile profiles are suggestive of adaptation to divergent environments, and their presence could be explained by either phylogenetic conservatism or ecological factors. In this study, we investigate the volatile chemistry within Hedychium, which is endemic to Asian palaeotropics. We used an unsupervised clustering approach which clearly distinguished most taxa, and we used ancestral state reconstruction to estimate phylogenetic signals and chemical trait evolution in the genus. We propose that taxonomically, the chemical composition could aid in species identification, especially in species complexes where taxa are not morphologically distinguishable, and extensive, targeted chemical libraries will help in this effort.

Keywords: chemotaxonomy, dynamic headspace sampling, floral fragrance, floral volatile evolution, gingers, Hedychium

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Authors: S. A. Abdellatef, A. Taniguchi, Namiki, Tsukuba, Ibaraki

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The alterations in the physicochemical characteristics of bio-materials are renowned for their impact in cellular behaviors. Surface chemistry and substratum topography are separately considered as mutable characteristics with deep impact on the overall cell behaviors. In our recent work, we examined the manipulation of the physical cues on hepatic cellular behaviors. We have proven that the geometrical or dimensional characteristics of nano features are essential for the optimum hepatocellular functions. While here, the collective impact of both physical and chemical cues on hepatocellular behaviors was investigated. On which RGD peptide was immobilized on a TiO2 nano pattern that imitates the hierarchically extend collagen nano fibrillar structures. The hepatocytes morphological and functional changes induced by simultaneously combining the diversified cues were investigated. TiO2 substrates that integrate nano topography with the adhesive peptide motif (RGD) had showed an increase in the hepatocellular functionality to the maximum extent. While a significant enhancement in expression of these liver specific markers on RGD coated surfaces were observed compared to uncoated substrates regardless of topography. Consequently in depth understanding of the relationship between various kind of cues and hepatocytes behaviors would be a paving step in the application of tissue engineering and bio reactor technology.

Keywords: biomaterial, tiO2, hepG2, RGD

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Authors: H. Daaou Nedjari, O. Guerri, M. Saighi

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A numerical study was conducted to optimize the positioning of wind turbines over complex terrains. Thus, a two-dimensional disk model was used to calculate the flow velocity deficit in wind farms for both flat and complex configurations. The wind turbine wake was assessed using the hybrid methods that combine CFD (Computational Fluid Dynamics) with the actuator disc model. The wind turbine rotor has been defined with a thrust force, coupled with the Navier-Stokes equations that were resolved by an open source computational code (Code_Saturne V3.0 developed by EDF) The simulations were conducted in atmospheric boundary layer condition considering a two-dimensional region located at the north of Algeria at 36.74°N longitude, 02.97°E latitude. The topography elevation values were collected according to a longitudinal direction of 1km downwind. The wind turbine sited over topography was simulated for different elevation variations. The main of this study is to determine the topography effect on the behavior of wind farm wake flow. For this, the wake model applied in complex terrain needs to selects the singularity effects of topography on the vertical wind flow without rotor disc first. This step allows to determine the existence of mixing scales and friction forces zone near the ground. So, according to the ground relief the wind flow waS disturbed by turbulence and a significant speed variation. Thus, the singularities of the velocity field were thoroughly collected and thrust coefficient Ct was calculated using the specific speed. In addition, to evaluate the land effect on the wake shape, the flow field was also simulated considering different rotor hub heights. Indeed, the distance between the ground and the hub height of turbine (Hhub) was tested in a flat terrain for different locations as Hhub=1.125D, Hhub = 1.5D and Hhub=2D (D is rotor diameter) considering a roughness value of z0=0.01m. This study has demonstrated that topographical farm induce a significant effect on wind turbines wakes, compared to that on flat terrain.

Keywords: CFD, wind turbine wake, k-epsilon model, turbulence, complex topography

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Authors: Varun K, Pramod B. Balareddy

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Estimation of wind forces plays a significant role in the in the design of large antenna parabolic reflectors. Reflector surface accuracies are very sensitive to the gain of the antenna system at higher frequencies. Hence accurate estimation of wind forces becomes important, which is primary input for design and analysis of the reflector system. In the present work, numerical simulation of wind flow using Computational Fluid Dynamics (CFD) software is used to investigate the external pressure coefficients. An extensive comparative study has been made between the CFD results and the published wind tunnel data for different wind angle of attacks (α) acting over concave to convex surfaces respectively. Flow simulations using CFD are carried out to estimate the coefficients of Drag, Lift and Moment for the parabolic reflector. Coefficients of pressures (Cp) over the front and the rear face of the reflector are extracted over surface of the reflector to study the net pressure variations. These resultant pressure variations are compared with the published wind tunnel data for different angle of attacks. It was observed from the CFD simulations, both convex and concave face of reflector system experience a band of pressure variations for the positive and negative angle of attacks respectively. In the published wind tunnel data, Pressure variations over convex surfaces are assumed to be uniform and vice versa. Chordwise and spanwise pressure variations were calculated and compared with the published experimental data. In the present work, it was observed that the maximum pressure coefficients for α ranging from +30° to -90° and α=+90° was lower. For α ranging from +45° to +75°, maximum pressure coefficients were higher as compared to wind tunnel data. This variation is due to non-uniform pressure distribution observed over front and back faces of reflector. Variations in Cd, Cl and Cm over α=+90° to α=-90° was in close resemblance with the experimental data.

Keywords: angle of attack, drag coefficient, lift coefficient, pressure coefficient

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Authors: Hassan Nour, Nouh Mounadi, Oussama Abchir, Belaidi Salah, Samir Chtita

Abstract:

Cholinesterase enzymes are biological catalysts essential for the transformation of acetylcholine, which is a neurotransmitter implicated in memory and learning, into acetic acid and choline, altering the neurotransmission process in Alzheimer’s disease patients. Therefore, inhibition of cholinesterase enzymes is a relevant strategy for the symptomatic treatment of Alzheimer’s disease. The current investigation aims to explore potential cholinesterase (ChE) inhibitors through a comprehensive computational approach. Forty-nine phytoconstituents extracted from Cannabis sativa L. were in-silico screened using molecular docking and pharmacokinetic and toxicological analysis to evaluate their possible inhibitory effect on the cholinesterase enzymes. Two phytoconstituents belonging to cannabinoid derivatives were revealed to be promising candidates for Alzheimer's therapy by acting as cholinesterase inhibitors. They have exhibited high binding affinities towards the cholinesterase enzymes and showed their ability to interact with key residues involved in cholinesterase enzymatic activity. In addition, they presented good ADMET profiles allowing them to be promising oral drug candidates. Furthermore, molecular dynamics (MD) simulations were executed to explore their interaction stability under mimetic biological conditions and thus support our findings. To corroborate the docking results, the binding free energy corresponding to the more stable ligand-ChE complexes was re-estimated by applying the MM-PBSA method. MD and MM-PBSA studies affirmed that the ligand-ChE recognition is a spontaneous reaction leading to stable complexes. The conducted investigations have led to great findings that would strongly guide the pharmaceutical industries toward the rational development of potent anti-Alzheimer agents.

Keywords: Alzheimer’s disease, molecular docking, Cannabis sativa L., cholinesterase inhibitors, molecular dynamics, ADMET, MM-PBSA

Procedia PDF Downloads 73

Authors: T. Praveenkumar, Kulpreet Singh, Divy Bhanpuriya, M. Saimurugan

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This study analysed the classification accuracy for gearbox faults using Machine Learning Techniques. Gearboxes are widely used for mechanical power transmission in rotating machines. Its rotating components such as bearings, gears, and shafts tend to wear due to prolonged usage, causing fluctuating vibrations. Increasing the dependability of mechanical components like a gearbox is hampered by their sealed design, which makes visual inspection difficult. One way of detecting impending failure is to detect a change in the vibration signature. The current study proposes various machine learning algorithms, with aid of these vibration signals for obtaining the fault classification accuracy of an automotive 4-Speed synchromesh gearbox. Experimental data in the form of vibration signals were acquired from a 4-Speed synchromesh gearbox using Data Acquisition System (DAQs). Statistical features were extracted from the acquired vibration signal under various operating conditions. Then the extracted features were given as input to the algorithms for fault classification. Supervised Machine Learning algorithms such as Support Vector Machines (SVM) and unsupervised algorithms such as Deep Feed Forward Neural Network (DFFNN), Deep Belief Networks (DBN) algorithms are used for fault classification. The fusion of DBN & DFFNN classifiers were architected to further enhance the classification accuracy and to reduce the computational complexity. The fault classification accuracy for each algorithm was thoroughly studied, tabulated, and graphically analysed for fused and individual algorithms. In conclusion, the fusion of DBN and DFFNN algorithm yielded the better classification accuracy and was selected for fault detection due to its faster computational processing and greater efficiency.

Keywords: deep belief networks, DBN, deep feed forward neural network, DFFNN, fault diagnosis, fusion of algorithm, vibration signal

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Authors: Heval Serhat Uluk, Sam M. Dakka, Kuldeep Singh, Richard Jefferson-Loveday

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The carbon footprint of the aviation sector in total measured 3.8% in 2017, and it is expected to triple by 2050. New combustion approaches and fuel types are necessary to prevent this. This paper will focus on using propane, methane, and hydrogen as fuel replacements for kerosene and implement a trapped vortex combustor design to increase efficiency. Reacting simulations were conducted for axisymmetric trapped vortex combustor to investigate the static pressure drop, combustion efficiency and pattern factor for various cavity aspect ratios for 0.3, 0.6 and 1 and air mass flow rates for 14 m/s, 28 m/s and 42 m/s. Propane, methane and hydrogen are used as alternative fuels. The combustion model was anchored based on swirl flame configuration with an emphasis on high fidelity of boundary conditions with favorable results of eddy dissipation model implementation. Reynolds Averaged Navier Stokes (RANS) k-ε model turbulence model for the validation effort was used for turbulence modelling. A grid independence study was conducted for the three-dimensional model to reduce computational time. Preliminary results for 24 m/s air mass flow rate provided a close temperature profile inside the cavity relative to the experimental study. The investigation will be carried out on the effect of air mass flow rates and cavity aspect ratio on the combustion efficiency, pattern factor and static pressure drop in the combustor. A comparison study among pure methane, propane and hydrogen will be conducted to investigate their suitability for trapped vortex combustors and conclude their advantages and disadvantages as a fuel replacement. Therefore, the study will be one of the milestones to achieving 2050 zero carbon emissions or reducing carbon emissions.

Keywords: computational fluid dynamics, aerodynamic, aerospace, propulsion, trapped vortex combustor

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Authors: Amarjyoti Das Mahapatra, Umesh Kumar, Bhaskar Datta

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A pseudo peptide can mimic the biological or structural properties of natural peptides. They have become an increasing attention in medicinal chemistry because of their interesting advantages like more bioavailability and less biodegradation than compare to the physiologically active native peptides which increase their therapeutic applications. Many biologically active compounds contain urea as functional groups, and they have improved pharmacokinetic properties because of their bioavailability and metabolic stability. Recently we have reported a single-step synthesis of sulfonyl urea and sulfonyltriuret from sulfonyl chloride and sodium cyanate. But the yield of sulfonyltriuret was less around 40-60% because of the formation of other products like sulfonamide and sulfonylureas. In the present work, we mainly focused on the selective synthesis of sulfonyltriuret using tetrabutylammonium cyanate and sulfonyl chloride. More precisely, we are interested in the controlled synthesis of oligomeric urea mainly sulfonyltriuret as a new class of pseudo peptide and their application as protease modulators. The distinctive architecture of these molecules in the form of their pseudo-peptide backbone offers promise as a potential pharmacophore. The synthesized molecules have been screened on trypsin enzyme, and we observed that these molecules are the efficient modulator of trypsin enzyme.

Keywords: pseudo peptide, pharmacophore, sulfonyltriuret, trypsin

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Authors: H. Vahdani

Abstract:

By the adsorption of polar compounds and/or the deposition of organic material, the wettability of originally water-wet reservoir rock can be altered. The degree of alteration is determined by the interaction of the oil constituents, the mineral surface, and the brine chemistry. Recently improving oil recovery by tuning wettability alteration is believed as a new recovery method. Various researchers have demonstrated that low salt water injection has a significant impact on oil recovery. It has been shown, for instance, that additional oil can be produced from reservoir rock by managing the injection water. Large wettability sensitivity has been observed, indicating that the oil/water capillary pressure profiles play a major role during low saline water injection simulation. Although the exact physics on how this alteration occurs is still a research topic; however, it has been reported that some of its effect can be captured by a relative permeability shift from an oil-wet system to a water-wet system. Modeling of low salt water injection mainly is based on the theory of wettability alteration and is hence strongly dependent on the wettability of the reservoir. In this article, combination of different wettabilities has been simulated and it is observed that the highest recoveries were from the cases were the reservoir initially was water-wet, and the lowest recoveries was from the cases were the reservoir initially was considered oil-wet. However for the cases where the reservoir initially was oil-wet, the effect of low-salinity waterflooding was the largest.

Keywords: low salt water injection, wettability alteration, modelling, relative permeability

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Authors: Yasemin Seki, Aysun Akşit

Abstract:

The goal of this research is to modify the surface characterization of jute yarns with different chemical agents to improve the compatibility with a non-polar polymer, polypropylene, when used as reinforcement. A literature review provided no knowledge on surface treatment of jute fibers with sodium perborate trihydrate. This study also aims to compare the efficiency of sodium perborate trihydrate on jute fiber treatment with other commonly used chemical agents. Accordingly, jute yarns were treated with 0.02% potassium dichromate (PD), potassium permanganate (PM) and sodium perborate trihydrate (SP) aqueous solutions in order to enhance interfacial compatibility with polypropylene in this study. The effect of treatments on surface topography, surface chemistry and interfacial shear strength of jute yarns with polypropylene were investigated. XPS results revealed that surface treatments enhanced surface hydrophobicity by increasing C/O ratios of fiber surface. Surface roughness values increased with the treatments. The highest interfacial adhesion with polypropylene was achieved after SP treatment by providing the highest surface roughness values and hydrophobic character of jute fiber.

Keywords: jute, chemical modification, sodium perborate, polypropylene

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Authors: Jana Tchekalarova, Stela Georgieva, Petia Peneva, Petar Todorov

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In the present study, a series of bioconjugates of N-modified hemorphine analogs containing second pharmacophore cinnamic acids (CA) or caffeic acid (KA) were synthesized by a traditional solid-phase Fmoc chemistry method for peptide synthesis. Electrochemical and fluorometric analysis and in vivo anticonvulsant activity in mice were conducted on the compounds. The three CA (H4-CA, H5-CA, and H7-CA) and three KA (H4-KA, H5-KA, and H7-KA)-conjugated hemorphine derivatives showed dose-dependent anticonvulsant activity in the maximal electroshock test (MES) in mice. The KA-conjugated H5-KA derivate was the only compound that suppressed clonic seizures at the lowest dose of 0.5 µg/mouse in the scPTZ test. The activity against the psychomotor seizures in the 6-Hz test was detected only for the H4-CA (0.5 µg) and H4-KA (0.5 µg and 1 µg), respectively. The peptide derivates did not exhibit neurotoxicity in the rotarod test. Our findings suggest that conjugated CA and KA hemorphine peptides can be used as a background for developing hemorphin-related analogs with anticonvulsant activity. Acknowledgments: This study is funded by the European Union-NextGenerationEU, through the National Recovery and Resilience Plan of the Republic of Bulgaria, project № BG-RRP-2.004-0002, "BiOrgaMCT".

Keywords: hemorphins, SPSS, caffeic/cinnamic acid, anticonvulsant activity, electrochemistry, fluorimetry

Procedia PDF Downloads 145

Authors: Ariesny Vera, Rodrigo Montecinos

Abstract:

The rare-earth elements (REEs) or rare-earth metals (REMs), correspond to seventeen chemical elements composed by the fifteen lanthanoids, as well as scandium and yttrium. Lanthanoids corresponds to lanthanum and the f-block elements, from cerium to lutetium. Scandium and yttrium are considered rare-earth elements because they have ionic radii similar to the lighter f-block elements. These elements were called rare earths because they are simply more difficult to extract and separate individually than the most metals and, generally, they do not accumulate in minerals, they are rarely found in easily mined ores and are often unfavorably distributed in common ores/minerals. REEs show unique chemical and physical properties, in comparison to the other metals in the periodic table. Nowadays, these physicochemical properties are utilized in a wide range of synthetic, catalytic, electronic, medicinal, and military applications. Because of their applications, the global demand for rare earth metals is becoming progressively more important in the transition to a self-sustaining society and greener economy. However, due to the difficult separation between lanthanoid ions, the high cost and pollution of these processes, the scientists search the development of a method that combines selectivity and quantitative separation of lanthanoids from the leaching liquor, while being more economical and environmentally friendly processes. This motivation has favored the design and development of more efficient and environmentally friendly cation extractors with the incorporation of compounds as ionic liquids, membrane inclusion polymers (PIM) and supramolecular systems. Supramolecular chemistry focuses on the development of host-guest systems, in which a host molecule can recognize and bind a certain guest molecule or ion. Normally, the formation of a host-guest complex involves non-covalent interactions Additionally, host-guest interactions can be influenced among others effects by the structural nature of host and guests. The different macrocyclic hosts for lanthanoid species that have been studied are crown ethers, cyclodextrins, cucurbituryls, calixarenes and pillararenes.Among all the factors that can influence and affect lanthanoid (III) coordination, perhaps the most basic of them is the systematic control using macrocyclic substituents that promote a selective coordination. In this sense, macrocycles pillar[n]arenes (P[n]As) present a relatively easy functionalization and they have more π-rich cavity than other host molecules. This gives to P[n]As a negative electrostatic potential in the cavity which would be responsible for the selectivity of these compounds towards cations. Furthermore, the cavity size, the linker, and the functional groups of the polar headgroups could be modified in order to control the association of lanthanoid cations. In this sense, different P[n]As systems, specifically derivatives of the pentamer P[5]A functionalized with amide, amine, phosphate and sulfate derivatives, have been designed in terms of experimental synthesis and molecular dynamics, and the interaction between these P[5]As and some lanthanoid ions such as La³+, Eu³+ and Lu³+ has been studied by physicochemical characterization by 1H-NMR, ITC and fluorescence in the case of Eu³+ systems. The molecular dynamics study of these systems was developed in hexane as solvent, also taking into account the lanthanoid ions mentioned above, and the respective comparison studies between the different ions.

Keywords: lanthanoids, macrocycles, pillar[n]arenes, rare-earth metal extraction, supramolecular chemistry, supramolecular complexes.

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