Search results for: computational chemistry

Authors: Long Kim Vu

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

Keywords: CFD, FPGA, heat transfer, thermal analysis

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Authors: Elizabeth Hoyos, Hernán Alvarez, Diana Lopez, Yesid Montoya

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The main goal of this research relates to the modeling of FSW from a different or unusual perspective coming from mechanical engineering, particularly looking for a way to establish process windows by assessing soundness of the joints as a priority and with the added advantage of lower computational time. This paper presents the use of a previously developed model applied to specific aspects of soundness evaluation of AA7075 FSW welds. EMSO software (Environment for Modeling, Simulation, and Optimization) was used for simulation and an adapted CNC machine was used for actual welding. This model based approach showed good agreement with the experimental data, from which it is possible to set a window of operation for commercial aluminum alloy AA7075, all with low computational costs and employing simple quality indicators that can be used by non-specialized users in process modeling.

Keywords: aluminum AA7075, friction stir welding, phenomenological based semiphysical model, processing map

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Authors: Kevin A. Droguett, Edwin G. Pérez, Denis Fuentealba, Margarita E. Aliaga, Angélica M. Fierro

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Supramolecular chemistry is a field of growing interest. Moreover, studying the formation of host-guest complexes between macrocycles and dyes is highly attractive due to their potential applications. Examples of the above are drug delivery, catalytic process, and sensing, among others. There are different dyes of interest in the literature; one example is the quinolinone derivatives. Those molecules have good optical properties and chemical and thermal stability, making them suitable for developing fluorescent probes. Secondly, several macrocycles can be seen in the literature. One example is the cucurbiturils. This water-soluble macromolecule family has a hydrophobic cavity and two identical carbonyl portals. Additionally, the thermodynamic analysis of those supramolecular systems could help understand the affinity between the host and guest, their interaction, and the main stabilization energy of the complex. In this work, two 7-(diethylamino) quinoline-2 (1H)-one derivative (QD1-2) and their interaction with cucurbit[7]uril (CB[7]) were studied from an experimental and in-silico point of view. For the experimental section, the complexes showed a 1:1 stoichiometry by HRMS-ESI and isothermal titration calorimetry (ITC). The inclusion of the derivatives on the macrocycle lends to an upward shift in the fluorescence intensity, and the pKa value of QD1-2 exhibits almost no variation after the formation of the complex. The thermodynamics of the inclusion complexes was investigated using ITC; the results demonstrate a non-classical hydrophobic effect with a minimum contribution from the entropy term and a constant binding on the order of 106 for both ligands. Additionally, dynamic molecular studies were carried out during 300 ns in an explicit solvent at NTP conditions. Our finding shows that the complex remains stable during the simulation (RMSD ~1 Å), and hydrogen bonds contribute to the stabilization of the systems. Finally, thermodynamic parameters from MMPBSA calculations were obtained to generate new computational insights to compare with experimental results.

Keywords: host-guest complexes, molecular dynamics, quinolin-2(1H)-one derivatives dyes, thermodynamics

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Authors: Moira Cordiner

Abstract:

As a result of an Australian university approving a policy to improve the quality of assessment practices, as an academic developer (AD) with expertise in criterion-referenced assessment commenced in 2008. The four-year appointment was to support 40 'champions' in their Schools. This presentation is based on the experiences of a group of Chemistry academics who worked with the AD to develop and implement an honours dissertation rubric. Honours is a research year following a three-year undergraduate year. If the standard of the student's work is high enough (mainly the dissertation) then the student can commence a PhD. What became clear during the process was that much more was at stake than just the successful development and trial of the rubric, including academics' reputations, university rankings and research outputs. Working with the champion-Head of School(HOS) and the honours coordinator, the AD helped them adapt an honours rubric that she had helped create and trial successfully for another Science discipline. A year of many meetings and complex power plays between the two academics finally resulted in a version that was critiqued by the Chemistry teaching and learning committee. Accompanying the rubric was an explanation of grading rules plus a list of supervisor expectations to explain to students how the rubric was used for grading. Further refinements were made until all staff were satisfied. It was trialled successfully in 2011, then small changes made. It was adapted and implemented for Medicine honours with her help in 2012. Despite coming to consensus about statements of quality in the rubric, a few academics found it challenging matching these to the dissertations and allocating a grade. They had had no time to undertake training to do this, or make overt their implicit criteria and standards, which some admitted they were using - 'I know what a first class is'. Other factors affecting grading included: the small School where all supervisors knew each other and the students, meant that friendships and collegiality were at stake if low grades were given; no external examiners were appointed-all were internal with the potential for bias; supervisors’ reputations were at stake if their students did not receive a good grade; the School's reputation was also at risk if insufficient honours students qualified for PhD entry; and research output was jeopardised without enough honours students to work on supervisors’ projects. A further complication during the study was a restructure of the university and retrenchments, with pressure to increase research output as world rankings assumed greater importance to senior management. In conclusion, much more was at stake than developing a usable rubric. The HOS had to be seen to champion the 'new' assessment practice while balancing institutional demands for increased research output and ensuring as many honours dissertations as possible met high standards, so that eventually the percentage of PhD completions and research output rose. It is therefore in the institution's best interest for this cycle to be maintained as it affects rankings and reputations. In this context, are rubrics redundant?

Keywords: explicit and implicit standards, judging quality, university rankings, research reputations

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Authors: Mohsen Ziaee

Abstract:

Almost all existing researches on the flowshop scheduling problems focus on the permutation schedules and there is insufficient study dedicated to the general flowshop scheduling problems in the literature, since the modeling and solving of the general flowshop scheduling problems are more difficult than the permutation ones, especially for the large-size problem instances. This paper considers the general flowshop scheduling problem with the objective function of the makespan (F//Cmax). We first find the optimal solution of the problem by solving a mixed integer linear programming model. An efficient heuristic method is then presented to solve the problem. An ant colony optimization algorithm is also proposed for the problem. In order to evaluate the performance of the methods, computational experiments are designed and performed. Numerical results show that the heuristic algorithm can result in reasonable solutions with low computational effort and even achieve optimal solutions in some cases.

Keywords: scheduling, general flow shop scheduling problem, makespan, heuristic

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Authors: G. A. Khalid, M. D. Jones, R. Prabhu, A. Mason-Jones, W. Whittington, H. Bakhtiarydavijani, P. S. Theobald

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Head injury in childhood is a common cause of death or permanent disability from injury. However, despite its frequency and significance, there is little understanding of how a child’s head responds during injurious loading. Whilst Infant Post Mortem Human Subject (PMHS) experimentation is a logical approach to understand injury biomechanics, it is the authors’ opinion that a lack of subject availability is hindering potential progress. Computer modelling adds great value when considering adult populations; however, its potential remains largely untapped for infant surrogates. The complexities of child growth and development, which result in age dependent changes in anatomy, geometry and physical response characteristics, present new challenges for computational simulation. Further geometric challenges are presented by the intricate infant cranial bones, which are separated by sutures and fontanelles and demonstrate a visible fibre orientation. This study presents an FE model of a newborn infant’s head, developed from high-resolution computer tomography scans, informed by published tissue material properties. To mimic the fibre orientation of immature cranial bone, anisotropic properties were applied to the FE cranial bone model, with elastic moduli representing the bone response both parallel and perpendicular to the fibre orientation. Biofiedility of the computational model was confirmed by global validation against published PMHS data, by replicating experimental impact tests with a series of computational simulations, in terms of head kinematic responses. Numerical results confirm that the FE head model’s mechanical response is in favourable agreement with the PMHS drop test results.

Keywords: finite element analysis, impact simulation, infant head trauma, material properties, post mortem human subjects

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Authors: M. H. Alhajeri, Hamad M. Alhajeri, A. H. Alenezi

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Computational fluid dynamics (CFD) investigation of heat transfer in U-duct with turbulators is presented in this paper. The duct passages used to cool internally the blades in gas turbine. The study is focused in the flow behavior and the Nusselt number (Nu) distributions. The model of the u-duct contains two square legs that are connected by 180* turn. Four turbulators are located in each surface of the leg and distributed in a staggered arrangement. The turbulator height and width are equal to 0.1 of the duct width, and the turbulator height is 0.1 of the distance between the turbulators. The Reynolds number (Re) used in this study is 95000 and the inlet velocity is 10 m/s. It was noticed that, after the flow resettles from the interruptions generated by the first turbulator or the turn, the flow construct two eddies, one large and the other is small after and before the turbulator, respectively. The maximum values of the Nu are found at a distance of approximately one turbulator width w before of the flow reattachment point.

Keywords: computational fluid dynamics, CFD, rib, heat transfer, blade

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Authors: Anna Drabczyk, Sonia Kudlacik-Kramarczyk, Dagmara Malina, Bozena Tyliszczak, Agnieszka Sobczak-Kupiec

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Nowadays, nano-size materials are very popular group of materials among scientists. What is more, these materials find an application in a wide range of various areas. Therefore constantly increasing demand for nanomaterials including metallic nanoparticles such as silver of gold ones is observed. Therefore, new routes of their preparation are sought. Considering potential application of nanoparticles, it is important to select an adequate methodology of their preparation because it determines their size and shape. Among the most commonly applied methods of preparation of nanoparticles chemical and electrochemical techniques are leading. However, currently growing attention is directed into the biological or biochemical aspects of syntheses of metallic nanoparticles. This is associated with a trend of developing of new routes of preparation of given compounds according to the principles of green chemistry. These principles involve e.g. the reduction of the use of toxic compounds in the synthesis as well as the reduction of the energy demand or minimization of the generated waste. As a result, a growing popularity of the use of such components as natural plant extracts, infusions or essential oils is observed. Such natural substances may be used both as a reducing agent of metal ions and as a stabilizing agent of formed nanoparticles therefore they can replace synthetic compounds previously used for the reduction of metal ions or for the stabilization of obtained nanoparticles suspension. Methods that proceed in the presence of previously mentioned natural compounds are environmentally friendly and proceed without the application of any toxic reagents. Methodology: Presented research involves preparation of silver nanoparticles using selected plant extracts, e.g. artichoke extract. Extracts of natural origin were used as reducing and stabilizing agents at the same time. Furthermore, syntheses were carried out in the presence of additional polymeric stabilizing agent. Next, such features of obtained suspensions of nanoparticles as total antioxidant activity as well as content of phenolic compounds have been characterized. First of the mentioned studies involved the reaction with DPPH (2,2-Diphenyl-1-picrylhydrazyl) radical. The content of phenolic compounds was determined using Folin-Ciocalteu technique. Furthermore, an essential issue was also the determining of the stability of formed suspensions of nanoparticles. Conclusions: In the research it was demonstrated that metallic nanoparticles may be obtained using plant extracts or infusions as stabilizing or reducing agent. The methodology applied, i.e. a type of plant extract used during the synthesis, had an impact on the content of phenolic compounds as well as on the size and polydispersity of obtained nanoparticles. What is more, it is possible to prepare nano-size particles that will be characterized by properties desirable from the viewpoint of their potential application and such an effect may be achieved with the use of non-toxic reagents of natural origin. Furthermore, proposed methodology stays in line with the principles of green chemistry.

Keywords: green chemistry principles, metallic nanoparticles, plant extracts, stabilization of nanoparticles

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Authors: Abu Afree Andalib, M. Mezbah Uddin, M. Rafiur Rahman, M. Abir Hossain, Rajia Sultana Kamol

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This paper deals with the analysis of flow past the marine turbine blade which is designed by using the blade element theory and momentum theory for the purpose of using in the field of renewable energy. The designed blade is analyzed for various parameters using FSI module of Ansys. Computational Fluid Dynamics is used for the study of fluid flow past the blade and other fluidic phenomena such as lift, drag, pressure differentials, energy dissipation in water. Finite Element Analysis (FEA) module of Ansys was used to analyze the structural parameter such as stress and stress density, localization point, deflection, force propagation. Fine mesh is considered in every case for more accuracy in the result according to computational machine power. The relevance of design, search and optimization with respect to complex fluid flow and structural modeling is considered and analyzed. The relevancy of design and optimization with respect to complex fluid for minimum drag force using Ansys Adjoint Solver module is analyzed as well. The graphical comparison of the above-mentioned parameter using CFD and FEA and subsequently FSI technique is illustrated and found the significant conformity between both the results.

Keywords: blade element theory, computational fluid dynamics, finite element analysis, fluid-structure interaction, momentum theory

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Authors: Hyeongbok Kim, Lingling Zhao, Xiaohong Su, Junjie Wang

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The Bernoulli filter is a precise Bayesian filter for single target tracking based on the random finite set theory. The standard Bernoulli filter often underestimates the number of targets. This study proposes a Gaussian particle flow (GPF) Bernoulli filter employing particle flow to migrate particles from prior to posterior positions to improve the performance of the standard Bernoulli filter. By employing the particle flow filter, the computational speed of the Bernoulli filters is significantly improved. In addition, the GPF Bernoulli filter provides a more accurate estimation compared with that of the standard Bernoulli filter. Simulation results confirm the improved tracking performance and computational speed in two- and three-dimensional scenarios compared with other algorithms.

Keywords: Bernoulli filter, particle filter, particle flow filter, random finite sets, target tracking

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Authors: Bin Liu

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Protein remote homology detection and fold recognition are two most important tasks in protein sequence analysis, which is critical for protein structure and function studies. In this study, we combined the profile-based features with various string kernels, and constructed several computational predictors for protein remote homology detection and fold recognition. Experimental results on two widely used benchmark datasets showed that these methods outperformed the competing methods, indicating that these predictors are useful computational tools for protein sequence analysis. By analyzing the discriminative features of the training models, some interesting patterns were discovered, reflecting the characteristics of protein superfamilies and folds, which are important for the researchers who are interested in finding the patterns of protein folds.

Keywords: protein remote homology detection, protein fold recognition, profile-based features, Support Vector Machines (SVMs)

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Authors: Walid Tawfik

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The interaction of intense short nano- and picosecond laser pulses with plasma leads to reach variety of important applications, including time-resolved laser induced breakdown spectroscopy (LIBS), soft x-ray lasers, and laser-driven accelerators. The progress in generating of femtosecond down to sub-10 fs optical pulses has opened a door for scientists with an essential tool in many ultrafast phenomena, such as femto-chemistry, high field physics, and high harmonic generation (HHG). The advent of high-energy laser pulses with durations of few optical cycles provided scientists with very high electric fields, and produce coherent intense UV to NIR radiation with high energy which allows for the investigation of ultrafast molecular dynamics with femtosecond resolution. In this work, we could experimentally achieve the generation of a two-octave-wide supercontinuum ultrafast pulses extending from ultraviolet at 3.5 eV to the near-infrared at 1.3 eV in neon-filled capillary fiber. These pulses are created due to nonlinear self-phase modulation (SPM) in neon as a nonlinear medium. The measurements of the generated pulses were performed using spectral phase interferometry for direct electric-field reconstruction. A full characterization of the output pulses was studied. The output pulse characterization includes the pulse width, the beam profile, and the spectral bandwidth. Under optimization conditions, the reconstructed pulse intensity autocorrelation function was exposed for the shorts possible pulse duration to achieve transform-limited pulses with energies up to 600µJ. Furthermore, the effect of variation of neon pressure on the pulse-width was studied. The nonlinear SPM found to be increased with the neon pressure. The obtained results may give an opportunity to monitor and control ultrafast transit interaction in femtosecond chemistry.

Keywords: femtosecond laser, ultrafast, supercontinuum, ultra-broadband

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Authors: Mohammad A. Bani-Khaled

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In this work we use the Discrete Proper Orthogonal Decomposition transform to characterize the properties of coupled dynamics in thin-walled beams by exploiting numerical simulations obtained from finite element simulations. The outcomes of the will improve our understanding of the linear and nonlinear coupled behavior of thin-walled beams structures. Thin-walled beams have widespread usage in modern engineering application in both large scale structures (aeronautical structures), as well as in nano-structures (nano-tubes). Therefore, detailed knowledge in regard to the properties of coupled vibrations and buckling in these structures are of great interest in the research community. Due to the geometric complexity in the overall structure and in particular in the cross-sections it is necessary to involve computational mechanics to numerically simulate the dynamics. In using numerical computational techniques, it is not necessary to over simplify a model in order to solve the equations of motions. Computational dynamics methods produce databases of controlled resolution in time and space. These numerical databases contain information on the properties of the coupled dynamics. In order to extract the system dynamic properties and strength of coupling among the various fields of the motion, processing techniques are required. Time- Proper Orthogonal Decomposition transform is a powerful tool for processing databases for the dynamics. It will be used to study the coupled dynamics of thin-walled basic structures. These structures are ideal to form a basis for a systematic study of coupled dynamics in structures of complex geometry.

Keywords: coupled dynamics, geometric complexity, proper orthogonal decomposition (POD), thin walled beams

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Authors: Rama Bhargava

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In the current paper, numerical simulation has been performed for the two-dimensional time dependent Pennes’ heat transfer model which is solved for irregular diseased tumor cells. An elliptic cryoprobe of varying sizes is taken at the center of the computational domain in such a manner that the location of the probe is fixed throughout the computation. The phase transition occurs due to the effect of probe with infusion of different nanoparticles Au, Al₂O₃, Fe₃O₄. The cooling performance of these nanoparticles injected at very low temperature, has been studied by implementing a hybrid FEM/EFGM method in which the whole domain is decomposed into two subdomains. The results are shown in terms of temperature profile inside the computational domain. Rate of cooling is obtained for various nanoparticles and it is observed that infusion of Au nanoparticles is very much efficient in increasing the heating rate than other nanoparticles. Such numerical scheme has direct applications where the domain is irregular.

Keywords: cryosurgery, hybrid EFGM/FEM, nanoparticles, simulation

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Authors: Arnab Sarkar, Michael Huang, Chuang Ren, Jun Li

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The increasing importance of computing in modern society has brought substantial growth in the demand for more computational power. In some problem domains such as scientific simulations, available computational power still sets a limit on what can be practically explored in computation. For many types of code, there is non-uniformity in the utility of computation. That is not every piece of computation contributes equally to the quality of the result. If this non-uniformity is understood well and exploited effectively, we can much more effectively utilize available computing power. In this paper, we discuss a case study of exploring such non-uniformity in a particle-in-cell simulation platform. We find both the existence of significant non-uniformity and that it is generally straightforward to exploit it. We show the potential of order-of-magnitude effective performance gain while keeping the comparable quality of output. We also discuss some challenges in both the practical application of the idea and evaluation of its impact.

Keywords: approximate computing, landau damping, non uniform utility computing, particle-in-cell

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Authors: Praveen Kumar, Nitin Kumar, Hemant Kumar

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The modernization of computer technology and commercial computational fluid dynamic (CFD) simulation has given better detailed results as compared to experimental investigation techniques. CFD techniques are widely used in different field due to its flexibility and performance. Evaluation of pipeline erosion is complex phenomenon to solve by numerical arithmetic technique, whereas CFD simulation is an easy tool to resolve that type of problem. Erosion wear behaviour due to solid–liquid mixture in the slurry pipeline has been investigated using commercial CFD code in FLUENT. Multi-phase Euler-Lagrange model was adopted to predict the solid particle erosion wear in 22.5° pipe bend for the flow of bottom ash-water suspension. The present study addresses erosion prediction in three dimensional 22.5° pipe bend for two-phase (solid and liquid) flow using finite volume method with standard k-ε turbulence, discrete phase model and evaluation of erosion wear rate with varying velocity 2-4 m/s. The result shows that velocity of solid-liquid mixture found to be highly dominating parameter as compared to solid concentration, density, and particle size. At low velocity, settling takes place in the pipe bend due to low inertia and gravitational effect on solid particulate which leads to high erosion at bottom side of pipeline.

Keywords: computational fluid dynamics (CFD), erosion, slurry transportation, k-ε Model

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Authors: Vishnu Pratap Singh Kirar, Madhuri Saxena

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Advancement in sequence data generation technologies is churning out voluminous omics data and posing a massive challenge to annotate the biological functional features. With so much data available, the use of machine learning methods and tools to make novel inferences has become obvious. Machine learning methods have been successfully applied to a lot of disciplines, including computational biology and bioinformatics. Researchers in computational biology are interested to develop novel machine learning frameworks to classify the huge amounts of biological data. In this proposal, it plan to employ novel machine learning approaches to aid the understanding of how apparently innocuous mutations (in intergenic DNA and at synonymous sites) cause diseases. We are also interested in discovering novel functional sites in the genome and mutations in which can affect a phenotype of interest.

Keywords: genome wide association studies (GWAS), next generation sequencing (NGS), deep learning, omics

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Authors: Cassandra Pratt Romero, Andres Gomez de Silva Garza

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This paper describes a computational system designed to imitate human inspiration during musical composition. The system is called MIS (Musical Inspiration Simulator). The MIS system is inspired by media to which human beings are exposed daily (visual, textual, or auditory) to create new musical compositions based on the emotions detected in said media. After building the system we carried out a series of evaluations with volunteer users who used MIS to compose music based on images, texts, and audio files. The volunteers were asked to judge the harmoniousness and innovation in the system's compositions. An analysis of the results points to the difficulty of computational analysis of the characteristics of the media to which we are exposed daily, as human emotions have a subjective character. This observation will direct future improvements in the system.

Keywords: human inspiration, musical composition, musical composition by computer, theory of sensation and human perception

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Authors: Mohsen Ziaee

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In this paper, a mixed integer linear programming (MILP) model is presented to solve the flexible job shop scheduling problem (FJSP). This problem is one of the hardest combinatorial problems. The objective considered is the minimization of the makespan. The computational results of the proposed MILP model were compared with those of the best known mathematical model in the literature in terms of the computational time. The results show that our model has better performance with respect to all the considered performance measures including relative percentage deviation (RPD) value, number of constraints, and total number of variables. By this improved mathematical model, larger FJS problems can be optimally solved in reasonable time, and therefore, the model would be a better tool for the performance evaluation of the approximation algorithms developed for the problem.

Keywords: scheduling, flexible job shop, makespan, mixed integer linear programming

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Authors: Tetsiki Taniguchi, Yoshio Karasawa

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This paper describes a subarray based low computational design method of multiuser massive multiple input multiple output (MIMO) system. In our previous works, use of large array is assumed only in transmitter, but this study considers the case both of transmitter and receiver sides are equipped with large array antennas. For this aim, receive arrays are also divided into several subarrays, and the former proposed method is modified for the synthesis of a large array from subarrays in both ends. Through computer simulations, it is verified that the performance of the proposed method is degraded compared with the original approach, but it can achieve the improvement in the aspect of complexity, namely, significant reduction of the computational load to the practical level.

Keywords: large array, massive multiple input multiple output (MIMO), multiuser, singular value decomposition, subarray, zero forcing

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Authors: Olga Shuvaeva, Tamara Romanova, Sergey Volynkin, Valentina Podolinnaya

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Green chemistry concept is focused on the prevention of environmental pollution caused by human activity. However, there are a lot of contaminated areas in the world which pose a serious threat to ecosystems in terms of their conservation. Therefore in accordance with the principles of green chemistry, it should not be forgotten about the need to clean these areas. Furthermore, the waste material often contains the valuable components, the extraction of which by traditional wet chemical technologies is inefficient both from the economic and environmental protection standpoint. Wherein, the plants may be successfully used to ‘scavenge’ a range of metals from polluted land sites in an approach allowing to carry out both of these processes – phytoremediation and phytomining in conjunction. The goal of the present work was to study bioaccumulation ability of floating macrophytes such as water hyacinth and pondweed toward Hg, Ba, Cd, Mo and Pb as pollutants in aquatic medium and terrestrial plants (birch, reed, and cane) towards gold and silver as valuable components. The peculiarity of ongoing research was that the plants grew under extreme conditions (pH of drainage and pore waters was about 2.5). The study was conducted at the territory of Ursk tailings (Southwestern Siberia, Russia) formed as a result of primary polymetallic ores cyanidation. The waste material is mainly presented (~80%) by pyrite (FeS₂) and barite (BaSO₄), the raw minerals included FeAsS, HgS, PbS, Ag₂S as minor ones. It has been shown that water hyacinth demonstrates high ability to accumulate different metals, and what is especially important – to remove mercury from polluted waters with BCF value more than 1000. As for the gold, its concentrations in reed and cane growing near the waste material were estimated as 500 and 900 μg∙kg⁻¹ respectively. It was also found that the plants can survive under extreme conditions of acidic environment and hence we can assume that there is a principal opportunity to use them for the valuable substances extraction from an area of the mining waste dumps burial.

Keywords: bioaccumulation, gold, heavy metals, mine tailing

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Authors: Kushal Kumar Chode, Remus Miahi Cirstea

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In recent times, the drive towards more efficient vehicles and the increase in the number of vehicle on the roads has driven the aerodynamic researchers from studying the vehicle in isolation towards understanding the benefits of vehicle platooning. Vehicle platooning is defined as a series of vehicles traveling in close proximity. Due to the limitations in size and load measurement capabilities for the wind tunnels facilities, it is very difficult to perform this investigation experimentally. In this paper, the use of chimera or overset meshing technique is used within the STARCCM+ software to model the flow surrounding two identical vehicle models travelling in close proximity and also during an overtaking maneuver. The results are compared with data obtained from a polyhedral mesh and identical physics conditions. The benefits in terms of computational time and resources and the accuracy of the overset mesh approach are investigated.

Keywords: chimera mesh, computational accuracy, overset mesh, platooning vehicles

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Authors: Zeynep Aytaç, Nuri Yücel

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Today, as the need for high efficiency and fuel-efficient engines have increased, centrifugal compressor designs are expected to be high-efficient and have high-pressure ratios than ever. The present study represents a design methodology of centrifugal compressor placed in a mini jet engine for the design and off-design points with the utilization of computational fluid dynamics (CFD) and compares the performance characteristics at the mentioned two points. Although the compressor is expected to provide the required specifications at the design point, it is known that it is important for the design to deliver the required parameters at the off-design point also as it will not operate at the design point always. It was observed that the obtained mass flow rate, pressure ratio, and efficiency values are within the limits of the design specifications for the design and off-design points. Despite having different design inputs for the mentioned two points, they reveal similar flow characteristics in the general frame.

Keywords: centrifugal compressor, computational fluid dynamics, design point, off-design point

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Authors: Irene Yi

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Machine learning, natural language processing, and neural network models of language are becoming more and more prevalent in the fields of technology and linguistics today. Training data for machines are at best, large corpora of human literature and at worst, a reflection of the ugliness in society. Computational linguistics is a growing field dealing with such issues of data collection for technological development. Machines have been trained on millions of human books, only to find that in the course of human history, derogatory and sexist adjectives are used significantly more frequently when describing females in history and literature than when describing males. This is extremely problematic, both as training data, and as the outcome of natural language processing. As machines start to handle more responsibilities, it is crucial to ensure that they do not take with them historical sexist and misogynistic notions. This paper gathers data and algorithms from neural network models of language having to deal with syntax, semantics, sociolinguistics, and text classification. Computational analysis on such linguistic data is used to find patterns of misogyny. Results are significant in showing the existing intentional and unintentional misogynistic notions used to train machines, as well as in developing better technologies that take into account the semantics and syntax of text to be more mindful and reflect gender equality. Further, this paper deals with the idea of non-binary gender pronouns and how machines can process these pronouns correctly, given its semantic and syntactic context. This paper also delves into the implications of gendered grammar and its effect, cross-linguistically, on natural language processing. Languages such as French or Spanish not only have rigid gendered grammar rules, but also historically patriarchal societies. The progression of society comes hand in hand with not only its language, but how machines process those natural languages. These ideas are all extremely vital to the development of natural language models in technology, and they must be taken into account immediately.

Keywords: computational analysis, gendered grammar, misogynistic language, neural networks

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Authors: Shasline Gedeon, Tiffany W. Ardley, Ying Wang, Nathan J. Gesmundo, Katarina A. Sarris, Ana L. Aguirre

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Drug discovery and delivery involve drug targeting, an approach that helps find a drug against a chosen target through high throughput screening and other methods by way of identifying the physical properties of the potential lead compound. Physical properties of potential drug candidates have been an imperative focus since the unveiling of Lipinski's Rule of 5 for oral drugs. Throughout a compound's journey from discovery, clinical phase trials, then becoming a classified drug on the market, the desirable properties are optimized while minimizing/eliminating toxicity and undesirable properties. In the pharmaceutical industry, the ability to generate molecules in parallel with maximum efficiency is a substantial factor achieved through sp²-sp² carbon coupling reactions, e.g., Suzuki Coupling reactions. These reaction types allow for the increase of aromatic fragments onto a compound. More recent literature has found benefits to decreasing aromaticity, calling for more sp³-sp² carbon coupling reactions instead. The objective of this project is to provide a comparison between various sp³-sp² carbon coupling methods and reaction conditions, collecting data on production of the desired product. There were four different coupling methods being tested amongst three cores and 4-5 installation groups per method; each method ran under three distinct reaction conditions. The tested methods include the Photoredox Decarboxylative Coupling, the Photoredox Potassium Alkyl Trifluoroborate (BF3K) Coupling, the Photoredox Cross-Electrophile (PCE) Coupling, and the Weix Cross-Electrophile (WCE) Coupling. The results concluded that the Decarboxylative method was very difficult in yielding product despite the several literature conditions chosen. The BF3K and PCE methods produced competitive results. Amongst the two Cross-Electrophile coupling methods, the Photoredox method surpassed the Weix method on numerous accounts. The results will be used to build future libraries.

Keywords: drug discovery, high throughput chemistry, photoredox chemistry, sp³-sp² carbon coupling methods

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Authors: Shruti Motiwale, Xianlin Zhou, Reuben H. Kraft

Abstract:

Military and sports personnel are often required to wear heavy helmets for extended periods of time. This leads to excessive cyclic loads on the neck and an increased chance of injury. Computational models offer one approach to understand and predict the time progression of disc degeneration under severe cyclic loading. In this paper, we have applied an analytic non-linear damage evolution model to estimate damage evolution in an intervertebral disc due to cyclic loads over decade-long time periods. We have also proposed a novel strategy for inclusion of recovery in the damage model. Our results show that damage only grows 20% in the initial 75% of the life, growing exponentially in the remaining 25% life. The analysis also shows that it is crucial to include recovery in a damage model.

Keywords: cervical spine, computational biomechanics, damage evolution, intervertebral disc, continuum damage mechanics

Procedia PDF Downloads 542

Authors: Ertuğ Yıldırım, Dile Kara, Salih Zeki Yıldız

Abstract:

Metal containing polymers (MCPs) are macro molecules usually containing metal-ligand coordination units and are a multidisciplinary research field mainly based at the interface between coordination chemistry and polymer science. The progress of this area has also been reinforced by the growth of several other closely related disciplines including macro molecular engineering, crystal engineering, organic synthesis, supra molecular chemistry and colloidal and material science. Schiff base ligands are very effective in constructing supra molecular architectures such as coordination polymers, double helical and triple helical complexes. In addition, Schiff base derivatives incorporating a fluorescent moiety are appealing tools for optical sensing of metal ions. MCPs are well-known systems in which the combinations of local parameters are possible by means of fluoro metric techniques. Generally, without incorporation of the fluorescent groups with polymers is unspecific, and it is not useful to analyze their fluorescent properties. Therefore, it is necessary to prepare a new type epoxy polymers with fluorescent groups in terms of metal sensing prop and the other photo chemical applications. In the present study metal containing polymers were prepared via poly functional monomeric Schiff base metal chelate complexes in the presence of dis functional monomers such as diglycidyl ether Bisphenol A (DGEBA). The synthesized complexes and polymers were characterized by FTIR, UV-VIS and mass spectroscopies. The preparations of epoxy polymers have been carried out at 185 °C. The prepared composites having sharp and narrow excitation/emission properties are expected to be applicable in various systems such as heat-resistant polymers and photo voltaic devices. The prepared composite is also ideal for various applications, easily prepared, safe, and maintain good fluorescence properties.

Keywords: Schiff base ligands, crystal engineering, fluorescence properties, Metal Containing Polymers (MCPs)

Procedia PDF Downloads 324

Authors: Niharul Alam

Abstract:

The development of energy efficient, economic and eco-friendly synthetic protocols for metal nanoparticles (NPs) with tailor-made structural properties and biocompatibility is a highly cherished goal for researchers working in the field of nanoscience and nanotechnology. In this context, green chemistry is highly relevant and the 12 principles of Green Chemistry can be explored to develop such synthetic protocols which are practically implementable. One of the most promising green chemical synthetic methods which can serve the purpose is biogenic synthetic protocol, which utilizes non-toxic multifunctional reactants derived from natural, biological sources ranging from unicellular organisms to higher plants that are often characterized as “medicinal plants”. Over the past few years, a plethora of medicinal plants have been explored as the source of this kind of multifunctional green chemical agents. In this presentation, we focus on the syntheses of stable monometallic Au and Ag NPs and also bimetallic Au/Ag alloy NPs with highly efficient catalytic property using aqueous extract of leaves of Indian Curry leaf plat (Murraya koenigii Spreng.; Fam. Rutaceae) as green multifunctional agents which is extensively used in Indian traditional medicine and cuisine. We have also studied the interaction between the synthesized metal NPs and surface-adsorbed fluorescent moieties, quercetin and quercetin glycoside which are its chemical constituents. This helped us to understand the surface property of the metal NPs synthesized by this plant based biogenic route and to predict a plausible mechanistic pathway which may help in fine-tuning green chemical methods for the controlled synthesis of various metal NPs in future. We observed that simple experimental parameters e.g. pH and temperature of the reaction medium, concentration of multifunctional agent and precursor metal ions play important role in the biogenic synthesis of Au NPs with finely tuned structures.

Keywords: green multifunctional agent, metal nanoparticles, biogenic synthesis

Procedia PDF Downloads 404

Authors: M. Kamal M. Shah, Noorhifiantylaily Ahmad, O. Irma Wani, J. Sahari

Abstract:

This paper presents the computationally mechanics analysis of energy absorption for cylindrical and square thin wall tubed structure by using ABAQUS/explicit. The crashworthiness behavior of AISI 1020 mild steel thin-walled tube under axial loading has been studied. The influence effects of different model’s cross-section, as well as model length on the crashworthiness behavior of thin-walled tube, are investigated. The model was placed on loading platform under axial loading with impact velocity of 5 m/s to obtain the deformation results of each model under quasi-static loading. The results showed that model undergoes different deformation mode exhibits different energy absorption performance.

Keywords: axial loading, computational mechanics, energy absorption performance, crashworthiness behavior, deformation mode

Procedia PDF Downloads 411

Authors: N. F. F. Ebecken, G. C. Pereira

Abstract:

Ecological systems are exposed and are influenced by various natural and anthropogenic disturbances. They produce various effects and states seeking response symmetry to a state of global phase coherence or stability and balance of their food webs. This research project addresses the development of a computational methodology for modeling plankton food webs. The use of algorithms to establish connections, the generation of representative fuzzy multigraphs and application of technical analysis of complex networks provide a set of tools for defining, analyzing and evaluating community structure of coastal aquatic ecosystems, beyond the estimate of possible external impacts to the networks. Thus, this study aims to develop computational systems and data models to assess how these ecological networks are structurally and functionally organized, to analyze the types and degree of compartmentalization and synchronization between oscillatory and interconnected elements network and the influence of disturbances on the overall pattern of rhythmicity of the system.

Keywords: ecological networks, plankton food webs, fuzzy multigraphs, dynamic of networks

Procedia PDF Downloads 277