Search results for: molecular simulation

Authors: Gabriel Wainer

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Modeling and Simulation methods have been used to better analyze the behavior of complex physical systems, and it is now common to use simulation as a part of the scientific and technological discovery process. M&S advanced thanks to the improvements in computer technology, which, in many cases, resulted in the development of simulation software using ad-hoc techniques. Formal M&S appeared in order to try to improve the development task of very complex simulation systems. Some of these techniques proved to be successful in providing a sound base for the development of discrete-event simulation models, improving the ease of model definition and enhancing the application development tasks; reducing costs and favoring reuse. The DEVS formalism is one of these techniques, which proved to be successful in providing means for modeling while reducing development complexity and costs. DEVS model development is based on a sound theoretical framework. The independence of M&S tasks made possible to run DEVS models on different environments (personal computers, parallel computers, real-time equipment, and distributed simulators) and middleware. We will present a historical perspective of discrete-event M&S methodologies, showing different modeling techniques. We will introduce DEVS origins and general ideas, and compare it with some of these techniques. We will then show the current status of DEVS M&S, and we will discuss a technological perspective to solve current M&S problems (including real-time simulation, interoperability, and model-centered development techniques). We will show some examples of the current use of DEVS, including applications in different fields. We will finally show current open topics in the area, which include advanced methods for centralized, parallel or distributed simulation, the need for real-time modeling techniques, and our view in these fields.

Keywords: modeling and simulation, discrete-event simulation, hybrid systems modeling, parallel and distributed simulation

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Authors: T. Godwin

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A call-taxi system is a type of taxi service where a taxi could be requested through a phone call or mobile app. A schematic functioning of a call-taxi system is modeled using Petri net, which provides the necessary conditions for a taxi to be assigned by a dispatcher to pick a customer as well as the conditions for the taxi to be released by the customer. A Petri net is a graphical modeling tool used to understand sequences, concurrences, and confluences of activities in the working of discrete event systems. It uses tokens on a directed bipartite multi-graph to simulate the activities of a system. The Petri net model is translated into a simulation model and a call-taxi system is simulated. The simulation model helps in evaluating the operation of a call-taxi system based on the fleet size as well as the operating policies for call-taxi assignment and empty call-taxi repositioning. The developed Petri net based simulation model can be used to decide the fleet size as well as the call-taxi assignment policies for a call-taxi system.

Keywords: call-taxi, discrete event system, petri net, simulation modeling

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Authors: Amina Bouhaouche, Zineb Kaoua, Lila Lahreche, Sid Ali Kaoua, Kamel Daoud

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The objective of this study is to present a novel approach for analyzing the solid dispersion and mixing performance by a numerical simulation method using solid works software of a monodisperse particles for a large span of time reached 20 minutes. To assure the viability of a numerical simulation, an experimental study of a binary mixture of monodiperse particles taken as free flowing material in a V blender was developed on the basis of relative standard deviation curves, and the arrangement of the particles in the vessel. The experimental results were discussed and compared to the numerical simulation results.

Keywords: non-cohesive material, solid mixing, solid works, v-blender

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Authors: Ömer Tamer, Davut Avcı, Yusuf Atalay

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Novel picolinate complex of manganese(II) ion, [Mn(pic)2] [pic: picolinate or 2-pyridinecarboxylate], was prepared and fully characterized by single crystal X-ray structure determination. The manganese(II) complex was characterized by FT-IR, FT-Raman and UV–Vis spectroscopic techniques. The C=O, C=N and C=C stretching vibrations were found to be strong and simultaneously active in IR and spectra. In order to support these experimental techniques, density functional theory (DFT) calculations were performed at Gaussian 09W. Although the supramolecular interactions have some influences on the molecular geometry in solid state phase, the calculated data show that the predicted geometries can reproduce the structural parameters. The molecular modeling and calculations of IR, Raman and UV-vis spectra were performed by using DFT levels. Nonlinear optical (NLO) properties of synthesized complex were evaluated by the determining of dipole moment (µ), polarizability (α) and hyperpolarizability (β). Obtained results demonstrated that the manganese(II) complex is a good candidate for NLO material. Stability of the molecule arising from hyperconjugative interactions and charge delocalization was analyzed using natural bond orbital (NBO) analysis. The highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO) which is also known the frontier molecular orbitals were simulated, and obtained energy gap confirmed that charge transfer occurs within manganese(II) complex. Molecular electrostatic potential (MEP) for synthesized manganese(II) complex displays the electrophilic and nucleophilic regions. From MEP, the the most negative region is located over carboxyl O atoms while positive region is located over H atoms.

Keywords: DFT, picolinate, IR, Raman, nonlinear optic

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

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This study considers the selection of the most suitable in silico molecular descriptors that could be used for s-triazine pesticides characterization. Suitable descriptors among topological, geometrical and physicochemical are used for quantitative structure-retention relationships (QSRR) model establishment. Established models were obtained using linear regression (LR) and multiple linear regression (MLR) analysis. In this paper, MLR models were established avoiding multicollinearity among the selected molecular descriptors. Statistical quality of established models was evaluated by standard and cross-validation statistical parameters. For detection of similarity or dissimilarity among investigated s-triazine pesticides and their classification, principal component analysis (PCA) and hierarchical cluster analysis (HCA) were used and gave similar grouping. This study is financially supported by COST action TD1305.

Keywords: chemometrics, classification analysis, molecular descriptors, pesticides, regression analysis

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Authors: Roberta Gentry

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The presentation will begin with a brief literature review of the use of computer simulation in teacher education programs. This information will be summarized. Additionally, based on the literature review, advantages and disadvantages of using computer simulation in higher education will be shared. Finally, a study in which computer simulations software was used with 50 initial licensure teacher candidates in both an introductory course and a behavior management course will be shared. Candidates reflected on their experiences with using computer simulation. The instructor of the course will also share lessons learned.

Keywords: simulations, teacher education, teacher preparation, educational research

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Authors: Wheyming Tina Song, Chi-Hao Hong, Peisyuan Lin

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An important performance measure for stochastic manufacturing networks is the system reliability, defined as the probability that the production output meets or exceeds a specified demand. The system parameters include the capacity of each workstation and numbers of the conforming parts produced in each workstation. We establish that eighteen archival publications, containing twenty-one examples, provide incorrect values of the system reliability. The author recently published the Song Rule, which provides the correct analytical system-reliability value; it is, however, computationally inefficient for large networks. In this paper, we use Monte Carlo simulation (implemented in C and Flexsim) to provide estimates for the above-mentioned twenty-one examples. The simulation estimates are consistent with the analytical solution for small networks but is computationally efficient for large networks. We argue here for three advantages of Monte Carlo simulation: (1) understanding stochastic systems, (2) validating analytical results, and (3) providing estimates even when analytical and numerical approaches are overly expensive in computation. Monte Carlo simulation could have detected the published analysis errors.

Keywords: Monte Carlo simulation, analytical results, leading digit rule, standard error

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Authors: Jesus Ruano, Asensi Oliva

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The hydrodynamic field generated by a jet expansion is computed via three dimensional compressible Large Eddy Simulation (LES). Finite Volume Method (FVM) will be the discretization used during this simulation as well as hybrid schemes based on Kinetic Energy Preserving (KEP) schemes and up-winding Godunov based schemes with instabilities detectors. Velocity and pressure fields will be stored at different surfaces near the jet, but far enough to enclose all the fluctuations, in order to use them as input for the acoustic solver. The acoustic field is obtained in the far-field region at several locations by means of a hybrid method based on Ffowcs-Williams and Hawkings (FWH) equation. This equation will be formulated in the spectral domain, via Fourier Transform of the acoustic sources, which are modeled from the results of the initial simulation. The obtained results will allow the study of the broadband noise generated as well as sound directivities.

Keywords: far-field noise, Ffowcs-Williams and Hawkings, finite volume method, large eddy simulation, jet noise

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Authors: Changshan Zhang, Zhijin Yu, Shixing Fan

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A comprehensive hazard evaluation for coal self-heating in composite long-wall gobs is heavily dependent on computational simulation. In this study, the spatial distributions of cracks which caused significant air leakage were simulated by universal distinct element code (UDEC) simulation. Based on the main routes of air leakage and characteristics of coal self-heating, a computational fluid dynamics (CFD) modeling was conducted to model the coal spontaneous combustion dangerous area in composite long-wall gobs. The results included the oxygen concentration distributions and temperature profiles showed that the numerical approach is validated by comparison with the test data. Furthermore, under the conditions of specific engineering, the major locations where some techniques for extinguishing and preventing long-wall gob fires need to be put into practice were also examined.

Keywords: computational simulation, UDEC simulation, coal self-heating, CFD modeling, long-wall gobs

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Authors: Md. Alauddin, Md. Ruhul Amin, Md. Omar Faruque, Muhammad Ali Siddiquee, Zakir Hossain Howlader, Mohammad Asaduzzaman

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Diabetes and hypertension are the major lifestyle related diseases. The α-amylase and angiotensin converting enzymes (ACE) are the key enzymes that regulate diabetes and hypertension. The aim was to develop a drug for the treatment of diabetes and hypertension. The Rice Bran (RB) sample (Oryza sativa; BRRI-Dhan-84) was collected from the Bangladesh Rice Research Institute (BRRI), and rice bran proteins were isolated and hydrolyzed by hydrolyzing enzyme alcalase and trypsin. In vivo experiment suggested that rice bran bioactives has an effect on regulating the expression of several key gluconeogenesis and lipogenesis-regulating genes, such as glucose-6-phosphatase, phosphoenolpyruvate carboxykinase, and fatty acid synthase. The above genes have a connection of regulating the glucose level, lipids profile as well as act as an anti-inflammatory agent. A molecular docking, bioinformatics and in vitro experiments were performed. We found rice bran protein hydrolysates significantly (<0.05) influence the peptide concentration in the case of trypsin, alcalase, and (trypsin + alcalase) digestion. The in vitro analysis found that protein hydrolysate significantly (<0.05) reduced diabetic and hypertension as well as oxidative stress. A molecular docking study showed that the YY and IP peptide have a significantly strong binding affinity to the active site of the ACE enzyme and α-amylase with -7.8Kcal/mol and -6.2Kcal/mol, respectively. The Molecular dynamics (MD) simulation and Swiss ADME data analysis showed that less toxicity risk, good physicochemical properties, pharmacokinetics, and drug-likeness with drug scores 0.45 and 0.55 of YY and IP peptides, respectively. Thus, rice bran bioactive could be a good candidate for the treatment of diabetes and hypertension.

Keywords: anti-hypertensive and anti-hyperglycemic, anti-oxidative, bioinformatics, in vitro study, rice bran proteins and peptides

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Authors: Melvin Ballera, Aldrich Olivar, Mary Soriano

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Digital computers nowadays must be able to have a utility that is capable of generating random numbers. Usually, computer-generated random numbers are not random given predefined values such as starting point and end points, making the sequence almost predictable. There are many applications of random numbers such business simulation, manufacturing, services domain, entertainment sector and other equally areas making worthwhile to design a unique method and to allow unpredictable random numbers. Applying stochastic simulation using linear congruential algorithm, it shows that as it increases the numbers of the seed and range the number randomly produced or selected by the computer becomes unique. If this implemented in an environment where random numbers are very much needed, the reliability of the random number is guaranteed.

Keywords: stochastic simulation, random numbers, linear congruential algorithm, pseudorandomness

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Authors: Ali Mustafa Elshawesh, Mohamed Abdulali

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The paper presents an approach to dimension circuit switched networks and find the relationship between the parameters of the circuit switched networks on the condition of specific probability of call blocking. Our work is creating a Simulation code based on Erlang (B) formula to draw graphs which show two curves for each graph; one of simulation and the other of calculated. These curves represent the relationships between average number of calls and average call duration with the probability of call blocking. This simulation code facilitates to select the appropriate parameters for circuit switched networks.

Keywords: Erlang B formula, call blocking, telephone system dimension, Markov model, link capacity

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Authors: Koo-Yeon Kim, Eun-Hye Kim, Tae-Il Son

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Epidermal Growth Factor (EGF, Mw=6,045) has been reported to have high efficiency of wound repair and anti-wrinkle effect. However, the half-life of EGF in the body is too short to exert the biological activity effectively when applied in free form. Growth Factors can be stabilized by immobilization with carbohydrates from thermal and proteolytic degradation. Low molecular weight chitosan (LMCS) and its derivate prepared by hydrogen peroxide has high solubility. LM6A6DC was successfully prepared as a reactive carbohydrate for the stabilization of EGF by the reactions of LMCS with alkalization, tosylation, azidation and reduction. The structure of LM6A6DC was confirmed by FT-IR, 1H NMR and elementary analysis. For enhancing the stability of free EGF, EGF was attached with LM6A6DC by using water-soluble carbodiimide. EGF-LM6A6DC conjugates did not show any cytotoxicity on the Normal Human Dermal Fibroblast(NHDF) 3T3 proliferation at least under 100 ㎍/㎖. In the result, it was considered that LM6A6DC is suitable to immobilize of growth factor.

Keywords: epidermal growth factor (EGF), low-molecular-weight chitosan, immobilization

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Authors: D. S. Malatesh, K. J. Ananda, C. Ansar Kamran, K. Ganesh Udupa

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Dirofilaria repens is a mosquito-borne filarioid nematode of dogs and other carnivores and accidentally affects humans. D. repens is reported in many countries, including India. Subcutaneous dirofilariosis caused by D. repens is a zoonotic disease, widely distributed throughout Europe, Asia, and Africa, with higher prevalence reported in dogs from Sri Lanka (30-60%), Iran (61%) and Italy (21-25%). Dirofilariasis in dogs was diagnosed by detection of microfilariae in blood. Identification of different Dirofilaria species was done by using molecular methods like polymerase chain reaction (PCR). Even though many researchers reported molecular evidence of D. repens across India, to our best knowledge there is no data available on molecular diagnosis of D. repens in dogs and its zoonotic implication in Karnataka state a southern state in India. The aim of the present study was to identify the Dirofilaria species occurring in dogs from Karnataka, India. Out of 310 samples screened for the presence of microfilariae using traditional diagnostic methods, 99 (31.93%) were positive for the presence of microfilariae. Based on the morphometry, the microfilariae were identified as D. repens. For confirmation of species, the samples were subjected to PCR using pan filarial primers (DIDR-F1, DIDR-R1) for amplification of internal transcribed spacer region 2 (ITS2) of the ribosomal DNA. The PCR product of 484 base pairs on agarose gel was indicative of D. repens. Hence, a single PCR reaction using pan filarial primers can be used to differentiate filarial species found in dogs. The present study confirms that dirofilarial species occurring in dogs from Karnataka is D. repens and further sequencing studies are needed for genotypic characterization of D. repens.

Keywords: Dirofilaria repens, molecular characterization, polymerase chain reaction, Karnataka, India

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Authors: Kirti Gosavi, Anita Bhole

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The paper demonstrates simulation and steady-state performance of three phase squirrel cage induction motor and detection of rotor broken bar fault using MATLAB. This simulation model is successfully used in the fault detection of rotor broken bar for the induction machines. A dynamic model using PWM inverter and mathematical modelling of the motor is developed. The dynamic simulation of the small power induction motor is one of the key steps in the validation of the design process of the motor drive system and it is needed for eliminating advertent design errors and the resulting error in the prototype construction and testing. The simulation model will be helpful in detecting the faults in three phase induction motor using Motor current signature analysis.

Keywords: squirrel cage induction motor, pulse width modulation (PWM), fault diagnosis, induction motor

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Authors: Asghar Ebrahimi, Elyas Lakzian

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For the analysis of flow inside micro geometries, classical CFD methods can not accurately predict the behavior of flow. Alternatively, the gas flow through micro geometries can be investigated precisely using the direct simulation Monte Carlo (DSMC) method. In the present paper, a pressure boundary condition is utilized to simulate a gaseous flow inside a micro channel using the DSMC method. Accuracy of simulation is guaranteed by choosing proper cell dimension and number of particle per cell analysis. Also, results of simulation are compared with the results of reliable references. Good agreement with results certifies the correctness of new boundary condition implemented on the micro channel.

Keywords: pressure boundary condition, DSMC, micro channel, cell dimension, particle per cell

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Authors: T. Kritsana, P. Sawitri, P. Teeratas

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This article aims to study the effect of pressure on rocket motor case by Finite Element Method simulation to select optimal material in rocket motor manufacturing process. In this study, cylindrical tubes with outside diameter of 122 mm and thickness of 3 mm are used for simulation. Defined rocket motor case materials are AISI4130, AISI1026, AISI1045, AL2024 and AL7075. Internal pressure used for the simulation is 22 MPa. The result from Finite Element Method shows that at a pressure of 22 MPa rocket motor case produced by AISI4130, AISI1045 and AL7075 can be used. A comparison of the result between AISI4130, AISI1045 and AL7075 shows that AISI4130 has minimum principal stress and confirm the results of Finite Element Method by the used of calculation method found that, the results from Finite Element Method has good reliability.

Keywords: rocket motor case, finite element method, principal stress, simulation

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Authors: Boda Sreenivas, Lyathakula Ravindranath, Kanugula Srishailam, Byru Venkatram Reddy

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Extensive research into the optimized structure and molecular properties of 3-Flouro-2-methylbenzoicacid(FMB), 3-Chloro-2-methoxybenzoicacid (CMB), and 3-Bromo-2-methylbenzoicacid (BMB) was carried out using FT-IR, FT-Raman and UV-Visible spectra, as well as theoretically using the DFT approach with B3LYPfunctional in conjunction with 6-311++G(d,p) basis set. The optimized structure was determined by evaluating torsional scans about free rotation bonds. Structure parameters, harmonic vibrational frequencies, potential energy distribution(PED), and infrared and Raman intensities were computed. The computational results from the DFT approach, such asFT-IR, FT-Raman, and UV-Visible spectra, were compared with the experimental results and found good agreement. Observed and calculated frequencies agreed with an rms error of 8.42, 6.60, and 6.95 cm-1 for FMB, CMB, and BMB, respectively. Unambiguous vibrational assignments were made for all fundamentals using PED and eigenvectors. The electronic HOMO-LUMO, H-bonding, and strong conjugative interactions across different molecular entities are discussed using experimental and simulated Ultraviolet-Visible spectra. The title molecules' molecular properties such as dipole moment, mean polarizability, and first-order hyperpolarizability, were calculated to study their non-linear optical (NLO) behavior. The chemical reactivity descriptors and mapped electrostatic surface potential (MESP) were also evaluated. Natural bond orbital (NBO) analysis was used to examine the stability of molecules resulting from hyperconjugative interactions and charge delocalization.

Keywords: ftir/raman spectra, DFT, NLO, homo-lumo, NBO, halogenated benzoic acids

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Authors: Bina Kumari, Subir K. Sarkar, Pradipta Bandyopadhyay

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The autocorrelation function of the density fluctuation is studied in each of the two phases in a Gibbs Ensemble Monte Carlo (GEMC) simulation of the problem of phase separation for a square well potential with various values of its range. We find that the normalized autocorrelation function is described very well as a linear combination of an exponential function with a time scale τ₂ and a stretched exponential function with a time scale τ₁ and an exponent α. Dependence of (α, τ₁, τ₂) on the parameters of the GEMC algorithm and the range of the square well potential is investigated and interpreted. We also analyse the issue of how to choose the parameters of the GEMC simulation optimally.

Keywords: autocorrelation function, density fluctuation, GEMC, simulation

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Authors: Muthana Saleh Alalaki, Michael Opoku Agyeman

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The growth in the number of Intellectual Properties (IPs) or the number of cores on the same chip becomes a critical issue in System-on-Chip (SoC) due to the intra-communication problem between the chip elements. As a result, Network-on-Chip (NoC) has emerged as a system architecture to overcome intra-communication issues. This paper presents a study of recent contributions on simulation tools for NoC. Furthermore, an overview of NoC is covered as well as a comparison between some NoC simulators to help facilitate research in on-chip communication.

Keywords: WiNoC, simulation tool, network-on-chip, SoC

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Authors: Ankur Chaudhuri, Sibani Sen Chakraborty

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In human, glutaminyl cyclase activity is highly abundant in neuronal and secretory tissues and is preferentially restricted to hypothalamus and pituitary. The N-terminal modification of β-amyloids (Aβs) peptides by the generation of a pyro-glutamyl (pGlu) modified Aβs (pE-Aβs) is an important process in the initiation of the formation of neurotoxic plaques in Alzheimer’s disease (AD). This process is catalyzed by glutaminyl cyclase (QC). The expression of QC is characteristically up-regulated in the early stage of AD, and the hallmark of the inhibition of QC is the prevention of the formation of pE-Aβs and plaques. A computer-aided drug design (CADD) process was employed to give an idea for the designing of potentially active compounds to understand the inhibitory potency against human glutaminyl cyclase (QC). This work elaborates the ligand-based and structure-based pharmacophore exploration of glutaminyl cyclase (QC) by using the known inhibitors. Three dimensional (3D) quantitative structure-activity relationship (QSAR) methods were applied to 154 compounds with known IC50 values. All the inhibitors were divided into two sets, training-set, and test-sets. Generally, training-set was used to build the quantitative pharmacophore model based on the principle of structural diversity, whereas the test-set was employed to evaluate the predictive ability of the pharmacophore hypotheses. A chemical feature-based pharmacophore model was generated from the known 92 training-set compounds by HypoGen module implemented in Discovery Studio 2017 R2 software package. The best hypothesis was selected (Hypo1) based upon the highest correlation coefficient (0.8906), lowest total cost (463.72), and the lowest root mean square deviation (2.24Å) values. The highest correlation coefficient value indicates greater predictive activity of the hypothesis, whereas the lower root mean square deviation signifies a small deviation of experimental activity from the predicted one. The best pharmacophore model (Hypo1) of the candidate inhibitors predicted comprised four features: two hydrogen bond acceptor, one hydrogen bond donor, and one hydrophobic feature. The Hypo1 was validated by several parameters such as test set activity prediction, cost analysis, Fischer's randomization test, leave-one-out method, and heat map of ligand profiler. The predicted features were then used for virtual screening of potential compounds from NCI, ASINEX, Maybridge and Chembridge databases. More than seven million compounds were used for this purpose. The hit compounds were filtered by drug-likeness and pharmacokinetics properties. The selective hits were docked to the high-resolution three-dimensional structure of the target protein glutaminyl cyclase (PDB ID: 2AFU/2AFW) to filter these hits further. To validate the molecular docking results, the most active compound from the dataset was selected as a reference molecule. From the density functional theory (DFT) study, ten molecules were selected based on their highest HOMO (highest occupied molecular orbitals) energy and the lowest bandgap values. Molecular dynamics simulations with explicit solvation systems of the final ten hit compounds revealed that a large number of non-covalent interactions were formed with the binding site of the human glutaminyl cyclase. It was suggested that the hit compounds reported in this study could help in future designing of potent inhibitors as leads against human glutaminyl cyclase.

Keywords: glutaminyl cyclase, hit lead, pharmacophore model, simulation

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Authors: Mahdi Asghari

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The cavitation phenomenon is the formation and production of micro-bubbles and eventually the bursting of the micro-bubbles inside the liquid fluid, which results in localized high pressure and temperature, causing physical and chemical fluid changes. This pressure and temperature are predicted to be 2000 atmospheres and 5000 °C, respectively. As a result of small bubbles bursting from this process, temperature and pressure increase momentarily and locally, so that the intensity and magnitude of these temperatures and pressures provide the energy needed to break the molecular bonds of heavy compounds such as fuel oil. In this paper, we study the theory of cavitation and the methods of cavitation production by acoustic and hydrodynamic methods and the necessary mechanical equipment and reactors for industrial application of the hydrodynamic cavitation method to break down the molecular bonds of the fuel oil and convert it into useful and economical products.

Keywords: Cavitation, Hydrodynamic Cavitation, Cavitation Reactor, Fuel Oil

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Authors: Bakhtishod Matmuratov, Sakhiba Madraximova, Rakhmat Esanov, Alimjan Matchanov

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Studies have been performed to obtain complexes of glycyrrhizic acid and kinetins in a 2:1 ratio. The complex of glycyrrhizic acid and kinetins in a 2:1 ratio was considered evidence of the formation of a molecular complex by determining the molecular masses using chromato-mass spectroscopy and analyzing the IR spectra.

Keywords: monoammonium salt of glycyrrhizic acid, glycyrrhizic acid, supramolecular complex, isomolar series, IR spectroscopy

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Authors: M. Shahina, K. Fakruddin, C. M. Subhan, S. Rangappa

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In this work, two mixtures with equal concentrations of 1) 4ꞌ-(6-(4-(pentylamino) methyl)-3-hydroxyphenoxy) hexyloxy) biphenyl-4-carbonitrile+-4-((4-(hexyloxy) benzylidene) amino) phenyl 4-butoxy benzoate and 2) 4ꞌ - (6-(4-(hexylamino) methyl)-3-hydroxyphenoxy) hexyloxy) biphenyl-4-carbonitrile+-4-((4-(octyloxy) benzylidene) amino) phenyl 4-butoxy benzoate, have been prepared. The transition temperature and optical texture are observed by using thermal microscopy. Density and birefringence studies are carried out on the above liquid crystalline mixtures. Using density and refractive indices data, the molecular polarizabilities are evaluated by using well-known Vuks and Neugebauer models. The molecular polarizability is also evaluated theoretically by Lippincott δ function model. The results reveal that the polarizability values are same in both experimental and theoretical methods.

Keywords: liquid crystals, optical textures, transition temperature, birefringence, polarizability

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Authors: Shuo Tian, Xuepiao Bai, Jianqin Shang, Pengtao Gai, Yuansong Zeng

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Shot peen forming is an essential forming process for aircraft metal wing panel. With the development of computer simulation technology, scholars have proposed a numerical simulation method of shot peen forming based on stress field. Three shot peen forming indexes of crater diameter, shot speed and surface coverage are required as simulation parameters in the stress field method. It is necessary to establish the relationship between simulation and experimental process parameters in order to simulate the deformation under different shot peen forming parameters. The shot peen forming tests of the 2024-T351 aluminum alloy workpieces were carried out using uniform test design method, and three factors of air pressure, feed rate and shot flow were selected. The second-order response surface model between simulation parameters and uniform test factors was established by stepwise regression method using MATLAB software according to the results. The response surface model was combined with the stress field method to simulate the shot peen forming deformation of the workpiece. Compared with the experimental results, the simulated values were smaller than the corresponding test values, the maximum and average errors were 14.8% and 9%, respectively.

Keywords: shot peen forming, process parameter, response surface model, numerical simulation

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Authors: E. Al Daoud

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In many cases, theoretical treatments are available for models for which there is no perfect physical realization. In this situation, the only possible test for an approximate theoretical solution is to compare with data generated from a computer simulation. In this paper, Monte Carlo tools are used to study and compare the elementary particles models. All the experiments are implemented using 10000 events, and the simulated energy is 13 TeV. The mean and the curves of several variables are calculated for each model using MadAnalysis 5. Anomalies in the results can be seen in the muons masses of the minimal supersymmetric standard model and the two Higgs doublet model.

Keywords: Feynman rules, hadrons, Lagrangian, Monte Carlo, simulation

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Authors: Ilya Kavalchuk, Hayrettin Arisoy, Alex Stojcevski, Aman Maun Than Oo

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Electric vehicles are one of the most complicated electric devices to simulate due to the significant number of different processes involved in electrical structure of it. There are concurrent processes of energy consumption and generation with different onboard systems, which make simulation tasks more complicated to perform. More accurate simulation on energy consumption can provide a better understanding of all energy management for electric transport. As a result of all those processes, electric transport can allow for a more sustainable future and become more convenient in relation to the distance range and recharging time. This paper discusses the problems of energy consumption simulations for electric vehicles using different software packages to provide ideas on how to make this process more precise, which can help engineers create better energy management strategies for electric vehicles.

Keywords: electric vehicles, EV, power consumption, power management, simulation

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Authors: S. Kohestani, R. Amrollahi, P. Daryabor

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Microwave diagnostics such as reflectometry are receiving growing attention in magnetic confinement fusionresearch. In order to obtain the better understanding of plasma confinement physics, more detailed measurements on density profile and its fluctuations might be required. A 2D full-wave simulation of ordinary mode propagation has been written in an effort to model effects seen in reflectometry experiment. The code uses the finite-difference-time-domain method with a perfectly-matched-layer absorption boundary to solve Maxwell’s equations.The code has been used to simulate the reflectometer measurement in Alborz Tokamak.

Keywords: reflectometry, simulation, ordinary mode, tokamak

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Authors: Mehvish Bilal, Navneet Singh, Jasir Mushtaq

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Water pollution puts people's health at risk, and it can also impact the ecology. For practitioners of integrated water resources management (IWRM), water quality modelling may be useful for informing decisions about pollution control (such as discharge permitting) or demand management (such as abstraction permitting). To comprehend the current pollutant load, movement of effective load movement of contaminants generates effective relation between pollutants, mathematical simulation, source, and water quality is regarded as one of the best estimating tools. The current study involves the Qual2k model, which includes manual simulation of the various physiochemical characteristics of water. To this end, various sensors could be installed for the automatic simulation of various physiochemical characteristics of water. An artificial intelligence model has been proposed for the automatic simulation of water quality parameters. Models of water quality have become an effective tool for identifying worldwide water contamination, as well as the ultimate fate and behavior of contaminants in the water environment. Water quality model research is primarily conducted in Europe and other industrialized countries in the first world, where theoretical underpinnings and practical research are prioritized.

Keywords: artificial intelligence, QUAL2K, simulation, physiochemical parameters

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Authors: Noureddine Benharkat, Abdelkader Chouaih, Nourdine Boukabcha

Abstract:

A thiourea derivative compound was synthesized and subjected to structural analysis using single-crystal X-ray diffraction (XRD). The crystallographic data unveiled its crystallization in the P21/c space group within the monoclinic system. Examination of the dihedral angles indicated a notable non-planar structure. To support and interpret these resulats, density functional theory (DFT) calculations were conducted utilizing the B3LYP functional along with a 6–311 G (d, p) basis set. Additionally, to assess the contribution of intermolecular interactions, Hirshfeld surface analysis and 2D fingerprint plots were employed. Various types of interactions, whether weak intramolecular or intermolecular, within a molecule can significantly impact its stability. The distinctive signature of non-covalent interactions can be detected solely through electron density analysis. The NCI-RDG analysis was employed to investigate both repulsive and attractive van der Waals interactions while also calculating the energies associated with intermolecular interactions and their characteristics. Additionally, a molecular docking study was studied to explain the structure-activity relationship, revealing that the title compound exhibited an affinity energy of -6.8 kcal/mol when docked with B-DNA (1BNA).

Keywords: computational chemistry, density functional theory, crystallography, molecular docking, molecular structure, powder x-ray diffraction, single crystal x-ray diffraction

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