Search results for: computational studies

Authors: Asmaa M. Fahim

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In this investigation, the (E)-2-cyano-3-(dimethylamino)-N-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acrylam-ide (4) which used TAM as a template which interacts with Methacrylic Acid (MAA) monomer, in the presence of CH₃CN as progen. The TAM-MMA complex interactions are dependent on stable hydrogen bonding interaction between the carboxylic acid group of TAM(Template) and the hydroxyl group of MMA(methyl methacrylate) with minimal interference of porogen CH₃CN. The physical computational studies were used to optimize their structures and frequency calculations. The binding energies between TAM with different monomers showed the most stable molar ratio of 1:4, which was confirmed through experimental analysis. The optimized polymers were investigated in industrial applications.

Keywords: molecular imprinted polymer, computational studies, SEM, spectral analysis, industrial applications

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Authors: Sul-Ah Ahn, Youngim Jung

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The research activities of the computational scientists using high-performance computing are analyzed using bibliometric approaches. This study aims at providing computational scientists using high-performance computing and relevant policy planners with useful bibliometric results for an assessment of research activities. In order to achieve this purpose, we carried out a co-authorship network analysis of journal articles to assess the research activities of computational scientists using high-performance computing as a case study. For this study, we used journal articles of the Scopus database from Elsevier covering the time period of 2006-2015. We extracted the author rank in the computational science field using high-performance computing by the number of papers published during ten years from 2006. Finally, we drew the co-authorship network for 50 top-authors and their coauthors and described some features of the co-authorship network in relation to the author rank. Suggestions for further studies are discussed.

Keywords: co-authorship network analysis, computational science, high performance computing, research activity

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Authors: Zair Mohammed El Amine, Chemouri Hafida, Derbal Habak Hassina

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Organic photovoltaic cells are electronic devices that convert sunlight into electricity. To this end, the number of studies on organic photovoltaic cells (OVCs) is growing, and this trend is expected to continue. Computational studies are still needed to verify and prove the capability of CVOs, specifically the nanometer molecule PCBM, based on successful experimental results. In this paper, we present a theoretical and computational investigation of PCBM and PC71BM derivatives using the DFT method. On this basis, we employ independent and time-dependent density theories. HOMO, LUMO and GAPH-L energies, ionization potentials and electronic affinity are determined and found to be in agreement with experiments. Using DFT theory based on B3LYP and M062X methods with bases 6-31G (d,p) and 6-311G (d), calculations show that the most efficient acceptors are presented in the group of PC71BM derivatives and are in substantial agreement with experiments. The geometries of the structures are optimized by Gaussian 09.

Keywords: PCBM, P3HT, organic cell solar, DFT, TD-DFT

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Authors: Y. Bablu Singh, B. S. Purkayashtha, Chungkham Yashawanta Singh

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Morphological analysis forms the basic foundation in NLP applications including syntax parsing Machine Translation (MT), Information Retrieval (IR) and automatic indexing in all languages. It is the field of the linguistics; it can provide valuable information for computer based linguistics task such as lemmatization and studies of internal structure of the words. Computational Morphology is the application of morphological rules in the field of computational linguistics, and it is the emerging area in AI, which studies the structure of words, which are formed by combining smaller units of linguistics information, called morphemes: the building blocks of words. Morphological analysis provides about semantic and syntactic role in a sentence. It analyzes the Manipuri word forms and produces several grammatical information associated with the words. The Morphological Analyzer for Manipuri has been tested on 3500 Manipuri words in Shakti Standard format (SSF) using Meitei Mayek as source; thereby an accuracy of 80% has been obtained on a manual check.

Keywords: morphological analysis, machine translation, computational morphology, information retrieval, SSF

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Authors: S. A. Sadegh Zadeh, C. Kambhampati

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Mathematical and computational modellings are the necessary tools for reviewing, analysing, and predicting processes and events in the wide spectrum range of scientific fields. Therefore, in a field as rapidly developing as neuroscience, the combination of these two modellings can have a significant role in helping to guide the direction the field takes. The paper combined mathematical and computational modelling to prove a weakness in a very precious model in neuroscience. This paper is intended to analyse all-or-none principle in Hodgkin-Huxley mathematical model. By implementation the computational model of Hodgkin-Huxley model and applying the concept of all-or-none principle, an investigation on this mathematical model has been performed. The results clearly showed that the mathematical model of Hodgkin-Huxley does not observe this fundamental law in neurophysiology to generating action potentials. This study shows that further mathematical studies on the Hodgkin-Huxley model are needed in order to create a model without this weakness.

Keywords: all-or-none, computational modelling, mathematical model, transmembrane voltage, action potential

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Authors: Gajanan M. Sonwane

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The computational studies on 2-phenazinamines with their protein targets have been carried out to design compounds with potential anticancer activity. This strategy of designing compounds possessing selectivity over specific tyrosine kinase has been achieved through G-QSAR and molecular docking studies. The objective of this research has been to design newer 2-phenazinamine derivatives as Bcr-Abl tyrosine kinase inhibitors by G-QSAR, molecular docking studies followed by wet-lab studies along with evaluation of their anticancer potential. Computational chemistry was done by using VLife MDS 4.3 and Autodock 4.2 followed by wet-lab experiments for synthesizing 2-phenazinamine derivatives. The chemical structures of ligands in 2D were drawn by employing Chemdraw 2D Ultra 8.0 and were converted into 3D. These were optimized by using a semi-empirical method called MOPAC. The protein structure was retrieved from RCSC protein data bank as a PDB file. The binding interactions of protein and ligands were done by using PYMOL. The molecular properties of the designed compounds were predicted in silico by using Osiris property explorer. The parent compound 2-phenazinamine was synthesized by reduction of 2, 4-dinitro-N-phenyl-benzenamine in the presence of tin chloride followed by cyclization in the presence of nitrobenzene and magnesium sulfate. The derivatization at the amino function of 2-phenazinamine was performed by treating parent compound with various aldehydes in the presence of dicyclohexylcarbodiimide (DCC) and urea to afford 2-(2-chlorophenyl)-3-(phenazine-2-yl) thiazolidine-4-one. Synthesized 39 novel derivatives of 2-phenazinamine and performed antioxidant activity, anti antiproliferative on the bulb of onion and anticancer activity on cell line showing significant competition with marked blockbuster drug imatinib.

Keywords: computer-aided drug design, tyrosin kinases, anticancer, docking

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Authors: Mesbah Khaled, Bouraoui Ouissal, Benkiniouar Rachid, Belkhiri Lotfi

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Alstonia, which are tropical plants with a wide geographical distribution, have been divided into different sections by different authors based on previous studies of several species within the genus. Monachino divides Alstonia into 5 sections, while Pichon divides it into 3 sections. Several plants belonging to this genus, such as Alstonia brassii, have been used in traditional folk medicine to treat ailments such as fever, malaria and dysentery]. Previous studies focusing on the chemical composition of these plants have successfully identified indol alkaloids with cytotoxic, anti-diabetic and anti-inflammatory properties. The newly discovered monomers are structurally similar to the backbones of picralin, affinisin and macrolin. On the other hand, all recently isolated dimeric compounds have a macrolin moiety. In this study, a computational analysis was performed on a series of novel molecules, including both monomeric and dimeric compounds with different structural frameworks. This investigation represents the first computational study of these molecules using an in silico approach incorporating 2D-QSAR data. The analysis involved various computational techniques, including 2D-QSAR modelling, molecular docking studies and subsequent validation by molecular dynamics simulation and assessment of ADMET properties. The chemical composition was identified by 1D and 2D NMR. Eight new alkaloids were isolated, 5 monomers and 3 dimers. In this section, we focus on the biological activity of 4 new alkaloids belonging to two different skeletons, the affinisine skeleton.

Keywords: affinisine, talcarpine, macroline, cytotoxicity, alkaloids

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Authors: Mintu Philip, Renumol V. G.

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An introductory programming course is a major challenge faced in Computing Education. Many of the introductory programming courses fail because student concentrate mainly on writing programs using a programming language rather than involving in problem solving. Computational thinking is a general approach to solve problems. This paper proposes a new preliminary course that aims to develop computational thinking skills in students, which may help them to become good programmers. The proposed course is designed based on the four basic components of computational thinking - abstract thinking, logical thinking, modeling thinking and constructive thinking. In this course, students are engaged in hands-on problem solving activities using a new problem solving model proposed in this paper.

Keywords: computational thinking, computing education, abstraction, constructive thinking, modelling thinking

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Authors: A. Shahsavar, Z. Jakub

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Due to the outstanding properties of the 2D metal-organic frameworks (MOF), intensive computational and experimental studies have been done. However, the lack of fundamental studies of MOFs on the graphene backbone is observed. This work studies Fe and Ni as metal and tetracyanoquinodimethane (TCNQ) with a high electron affinity as an organic linker functionalized on graphene. Here we present DFT calculations results to unveil the electronic and magnetic properties of iron and nickel-TCNQ physisorbed on graphene. Adsorption and Fermi energies, structural, and magnetic properties will be reported. Our experimental observations prove Fe- and NiTCNQ@Gr/Ir(111) are thermally highly stable up to 500 and 250°C, respectively, making them promising materials for single-atom catalysts or high-density storage media.

Keywords: DFT, graphene, MTCNQ, self-assembly

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Authors: Wei Sun, Yan Dong

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There is an increasing interest in introducing computational thinking at an early age. Computational thinking, like mathematical thinking, engineering thinking, and scientific thinking, is a kind of analytical thinking. Learning computational thinking skills is not only to improve technological literacy, but also allows learners to equip with practicable skills such as problem-solving skills. As people realize the importance of computational thinking, the field of educational technology faces a problem: how to choose appropriate tools and activities to help students develop computational thinking skills. Robots are gradually becoming a popular teaching tool, as robots provide a tangible way for young children to access to technology, and controlling a robot through programming offers them opportunities to engage in developing computational thinking. This study explores whether the introduction of flowcharts into the robotics programming courses can help children convert natural language into a programming language more easily, and then to better cultivate their computational thinking skills. An experimental study was adopted with a sample of children ages six to seven (N = 16) participated, and a one-meter-tall humanoid robot was used as the teaching tool. Results show that children can master basic programming concepts through robotic courses. Children's computational thinking has been significantly improved. Besides, results suggest that flowcharts do have an impact on young children’s computational thinking skills development, but it only has a significant effect on the "sequencing" and "correspondence" skills. Overall, the study demonstrates that the humanoid robot and flowcharts have qualities that foster young children to learn programming and develop computational thinking skills.

Keywords: robotics, computational thinking, programming, young children, flow chart

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Authors: Nidhi Chadha, A. K. Tiwari, Marilyn D. Milton, Anil K. Mishra

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Translocator protein (18 kDa) TSPO is highly expressed during microglia activation in neuroinflammation. Although a number of PET ligands have been developed for the visualization of activated microglia, one of the advantageous approaches is to develop potential optical imaging (OI) probe. Our study involves computational screening, synthesis and evaluation of TSPO ligand through various imaging modalities namely PET/SPECT/Optical. The initial computational screening involves pharmacophore modeling from the library designing having oxo-benzooxazol-3-yl-N-phenyl-acetamide groups and synthesis for visualization of efficacy of these compounds as multimodal imaging probes. Structure modeling of monomer, Ala147Thr mutated, parallel and anti-parallel TSPO dimers was performed and docking analysis was performed for distinct binding sites. Computational analysis showed pattern of variable binding profile of known diagnostic ligands and NBMP via interactions with conserved residues along with TSPO’s natural polymorphism of Ala147→Thr, which showed alteration in the binding affinity due to considerable changes in tertiary structure. Preliminary in vitro binding studies shows binding affinity in the range of 1-5 nm and selectivity was also certified by blocking studies. In summary, this skeleton was found to be potential probe for TSPO imaging due to ease in synthesis, appropriate lipophilicity and reach to specific region of brain.

Keywords: TSPO, molecular modeling, imaging, docking

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Authors: Franklin Thambi Jose.S

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Computational Linguistics is a branch of linguistics, which deals with the computer and linguistic levels. It is also said, as a branch of language studies which applies computer techniques to linguistics field. In Computational Linguistics, Natural Language Processing plays an important role. This came to exist because of the invention of Information Technology. In computational syntax, the syntactic analyser breaks a sentence into phrases and clauses and identifies the sentence with the syntactic information. Tamil is one of the major Dravidian languages, which has a very long written history of more than 2000 years. It is mainly spoken in Tamilnadu (in India), Srilanka, Malaysia and Singapore. It is an official language in Tamilnadu (in India), Srilanka, Malaysia and Singapore. In Malaysia Tamil speaking people are considered as an ethnic group. In Tamil syntax, the sentences in Tamil are classified into four for this research, namely: 1. Main Sentence 2. Interrogative Sentence 3. Equational Sentence 4. Elliptical Sentence. In computational syntax, the first step is to provide required information regarding the head and its constituent of each sentence. This information will be incorporated to the system using programming languages. Now the system can easily analyse a given sentence with the criteria or mechanisms given to it. Providing needful criteria or mechanisms to the computer to identify the basic types of sentences using Syntactic parser in Tamil language is the major objective of this paper.

Keywords: tamil, syntax, criteria, sentences, parser

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Authors: Z. Ulukan, E. Demircioğlu,

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Facility location is a complex real-world problem which needs a strategic management decision. This paper provides a general review on studies, efforts and developments in Facility Location Problems which are classical optimization problems having a wide-spread applications in various areas such as transportation, distribution, production, supply chain decisions and telecommunication. Our goal is not to review all variants of different studies in FLPs or to describe very detailed computational techniques and solution approaches, but rather to provide a broad overview of major location problems that have been studied, indicating how they are formulated and what are proposed by researchers to tackle the problem. A brief, elucidative table based on a grouping according to “General Problem Type” and “Methods Proposed” used in the studies is also presented at the end of the work.

Keywords: discrete location problems, exact methods, heuristic algorithms, single source capacitated facility location problems

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Authors: S. Perera, T. R. Walsh, M. Solvang

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The structure-property relationships of calcium aluminosilicate (CAS) glass surfaces are of scientific and technological interest regarding dissolution phenomena. Molecular dynamics (MD) simulations can provide atomic-scale insights into the structure and properties of the CAS interfaces in vacuo as the first step to conducting computational dissolution studies on CAS surfaces. However, one limitation to date is that although the bulk properties of CAS glasses have been well studied by MD simulation, corresponding efforts on CAS surface properties are relatively few in number (both theoretical and experimental). Here, a systematic computational protocol to create CAS surfaces in vacuo is developed by evaluating the sensitivity of the resultant surface structure with respect to different factors. Factors such as the relative thickness of the surface layer, the relative thickness of the bulk region, the cooling rate, and the annealing schedule (time and temperature) are explored. Structural features such as ring size distribution, defect concentrations (five-coordinated aluminium (AlV), non-bridging oxygen (NBO), and tri-cluster oxygen (TBO)), and linkage distribution are identified as significant features in dissolution studies.

Keywords: MD simulation, CAS glasses, surface structure, structure-property, CAS interface

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Authors: N. Dahbi, M. Daoudi

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This paper deals with the use of computational method based on Monte Carlo simulation in order to investigate the transport phenomena of the electron in HgCdTe narrow band gap semiconductor. Via this method we can evaluate the time dependence of the transport parameters: velocity, energy and mobility of electrons through matter (HgCdTe).

Keywords: Monte Carlo, transport parameters, HgCdTe, computational mechanics

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Authors: Mayank, Navneet Kaur, Narinder Singh

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The V599 mutations in the BRAF protein are extremely oncogenic, responsible for countless of malignant conditions. Along with wild type, V599E, V599D, and V599R are the important mutated variants of the BRAF proteins. The BRAF inhibitory anticancer agents are continuously developing, and sorafenib is a BRAF inhibitor that is under clinical use. The crystal structure of sorafenib bounded to wild type, and V599 is known, showing a similar interaction pattern in both the case. The mutated 599th residue, in both the case, is also found not interacting directly with the co-crystallized sorafenib molecule. However, the IC50 value of sorafenib was found extremely different in both the case, i.e., 22 nmol/L for wild and 38 nmol/L for V599E protein. Molecular docking study and MMGBSA binding energy results also revealed a significant difference in the binding pattern of sorafenib in both the case. Therefore, to explore the role of distinctively situated 599th residue, we have further conducted comprehensive computational studies. The molecular dynamics simulation, residue interaction network (RIN) analysis, and residue correlation study results revealed the importance of the 599th residue on the therapeutic outcome and overall dynamic of the BRAF protein. Therefore, although the position of 599th residue is very much distinctive from the ligand-binding cavity of BRAF, still it has exceptional control over the overall functional outcome of the protein. The insight obtained here may seem extremely important and guide us while designing ideal BRAF inhibitory anticancer molecules.

Keywords: BRAF, oncogenic, sorafenib, computational studies

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Authors: Adil Loya, Kamran Maqsood, Muhammad Duraid

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Aerodynamic stability coefficients are necessary to be known before any unmanned aircraft flight is performed. This requires expertise on aerodynamics and stability control of the aircraft. To enable efficacious performance of aircraft requires that a well-defined flight path and aerodynamics should be defined beforehand. This paper presents a study on the aerodynamics of an unmanned aero vehicle (UAV) during flight conditions. Current research holds comparative studies of different parameters for flight aerodynamic, measured using two different open source analytical software programs. These software packages are DATCOM and XLRF5, which help in depicting the flight aerodynamic variables. Computational fluid dynamics (CFD) was also used to perform aerodynamic analysis for which Star CCM+ was used. Output trends of the study demonstrate high accuracies between the two software programs with that of CFD. It can be seen that the Coefficient of Lift (CL) obtained from DATCOM and XFLR is similar to CL of CFD simulation. In the similar manner, other potential aerodynamic stability parameters obtained from analytical software are in good agreement with CFD.

Keywords: XFLR5, DATCOM, computational fluid dynamic, unmanned aero vehicle

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Authors: Emmanuel U. Ohaegbulem, Felix N. Nwobi

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Alternative and simple computational arrangements in carrying out multivariate profile analysis when more than two groups (populations) are involved are presented. These arrangements have been demonstrated to not only yield equivalent results for the test statistics (the Wilks lambdas), but they have less computational efforts relative to other arrangements so far presented in the literature; in addition to being quite simple and easy to apply.

Keywords: coincident profiles, g-group profile analysis, level profiles, parallel profiles, repeated measures MANOVA

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Authors: Dana Christensen

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Undergraduate students, particularly in the environmental sciences, have difficulty displaying quantitative skills in their laboratory courses. Students spend time sampling in the field, often using new methods, and are expected to make sense of the data they collect. Computational thinking may be used to navigate these new experiences. We developed a curriculum for the marine science department at a small liberal arts college in the Northeastern United States based on previous computational thinking frameworks. This curriculum incorporates marine science data sets with specific objectives and topics selected by the faculty at the College. The curriculum was distributed to all students enrolled in introductory marine science classes as a mandatory module. Two pre-tests and post-tests will be used to quantitatively assess student progress on both content-based and computational principles. Student artifacts are being collected with each lesson to be coded for content-specific and computational-specific items in qualitative assessment. There is an overall gap in marine science education research, especially curricula that focus on computational thinking and associated quantitative assessment. The curricula itself, the assessments, and our results may be modified and applied to other environmental science courses due to the nature of the inquiry-based laboratory components that use quantitative skills to understand nature.

Keywords: marine science, computational thinking, curriculum assessment, quantitative skills

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Authors: Georgios Alexandropoulos

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The purpose of this study is to examine the historical text of Alexiad by Anna Comnena using computational tools for the extraction of lexical bundles containing the name of her father, Alexius Comnenus. For this reason, in this research we apply corpus linguistics techniques for the automatic extraction of lexical bundles and through them we will draw conclusions about how these lexical bundles serve her support provided to her father.

Keywords: lexical bundles, computational literature, critical discourse analysis, Alexiad

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Authors: Junting Xiang, Jörg Uwe Schlüter, Fei Duan

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The miniaturization of gas turbines promises many advantages. Miniature gas turbines can be used for local power generation or the propulsion of small aircraft, such as UAV and MAV. However, experience shows that the miniaturization of conventional gas turbines, which are optimized at their current large size, leads to a substantial loss of efficiency and performance at smaller scales. This may be due to a number of factors, such as the Reynolds-number effect, the increased heat transfer, and manufacturing tolerances. In the present work, we focus on computational investigations of the Reynolds number effect and the wall heat transfer on the performance of axial compressor during its size change. The NASA stage 35 compressors are selected as the configuration in this study and Computational Fluid Dynamics (CFD) is used to carry out the miniaturization process and simulations. We perform parameter studies on the effect of Reynolds number and wall thermal conditions. Our results indicate a decrease of efficiency, if the compressor is miniaturized based on its original geometry due to the increase of viscous effects. The increased heat transfer through wall has only a small effect and will actually benefit compressor performance based on our study.

Keywords: axial compressor, CFD, heat transfer, miniature gas turbines, Reynolds number

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Authors: Reena Murali, David Peter S.

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The small interfering RNA (siRNA) alters the regulatory role of mRNA during gene expression by translational inhibition. Recent studies shows that up regulation of mRNA cause serious diseases like Cancer. So designing effective siRNA with good knockdown effects play an important role in gene silencing. Various siRNA design tools had been developed earlier. In this work, we are trying to analyze the existing good scoring second generation siRNA predicting tools and to optimize the efficiency of siRNA prediction by designing a computational model using Artificial Neural Network and whole stacking energy (ΔG), which may help in gene silencing and drug design in cancer therapy. Our model is trained and tested against a large data set of siRNA sequences. Validation of our results is done by finding correlation coefficient of experimental versus observed inhibition efficacy of siRNA. We achieved a correlation coefficient of 0.727 in our previous computational model and we could improve the correlation coefficient up to 0.753 when the threshold of whole tacking energy is greater than or equal to -32.5 kcal/mol.

Keywords: artificial neural network, double stranded RNA, RNA interference, short interfering RNA

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Authors: Diandra Cristache

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The transition of traditional manuscript studies into the digital framework closely affects the methodological premises upon which manuscript descriptions are modeled, created, and questioned for the purpose of research. This paper intends to explore the issue by presenting a methodological investigation into the process of modeling, creating, and questioning manuscript metadata. The investigation is founded on a close observation of the Polonsky Greek Manuscripts Project, a collaboration between the Universities of Cambridge and Heidelberg. More than just providing a realistic ground for methodological exploration, along with a complete metadata set for computational demonstration, the case study also contributes to a broader purpose: outlining general methodological principles for making the most out of manuscript metadata by means of research-oriented digital outputs. The analysis mainly focuses on the scholarly approach to manuscript descriptions, in the specific instance where the act of metadata recording does not have a programmatic research purpose. Close attention is paid to the encounter of 'traditional' practices in manuscript studies with the formal constraints of the digital framework: does the shift in practices (especially from the straight narrative of free writing towards the hierarchical constraints of the TEI encoding model) impact the structure of metadata and its capability to respond specific research questions? It is argued that flexible structure of TEI and traditional approaches to manuscript description lead to a proliferation of markup: does an 'encyclopedic' descriptive approach ensure the epistemological relevance of the digital outputs to metadata? To provide further insight on the computational approach to manuscript metadata, the metadata of the Polonsky project are processed with techniques of distant reading and data networking, thus resulting in a new group of digital outputs (relational graphs, geographic maps). The computational process and the digital outputs are thoroughly illustrated and discussed. Eventually, a retrospective analysis evaluates how the digital outputs respond to the scientific expectations of research, and the other way round, how the requirements of research questions feed back into the creation and enrichment of metadata in an iterative loop.

Keywords: digital manuscript studies, digital outputs to manuscripts metadata, metadata interoperability, methodological issues

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Authors: Harminder Kaur, Manpreet Kaur, Akanksha Kapila, Reenu

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Schiff base with general formula H₂L was derived from condensation of o-vanillin and 3-nitro-o-phenylenediamine. This Schiff base was used for the synthesis of organotin(IV) complexes with general formula R₂SnL [R=Phenyl or n-octyl] using equimolar quantities. Elemental analysis UV-Vis, FTIR, and multinuclear spectroscopic techniques (¹H, ¹³C, and ¹¹⁹Sn) NMR were carried out for the characterization of the synthesized complexes. These complexes were coloured and soluble in polar solvents. Computational studies have been performed to obtain the details of the geometry and electronic structures of ligand as well as complexes. Geometry of the ligands and complexes have been optimized at the level of Density Functional Theory with B3LYP/6-311G (d,p) and B3LYP/MPW1PW91 respectively followed by vibrational frequency analysis using Gaussian 09. Observed ¹¹⁹Sn NMR chemical shifts of one of the synthesized complexes showed tetrahedral geometry around Tin atom which is also confirmed by DFT. HOMO-LUMO energy distribution was calculated. FTIR, ¹HNMR and ¹³CNMR spectra were also obtained theoretically using DFT. Further IRC calculations were employed to determine the transition state for the reaction and to get the theoretical information about the reaction pathway. Moreover, molecular docking studies can be explored to ensure the anticancer activity of the newly synthesized organotin(IV) complexes.

Keywords: DFT, molecular docking, organotin(IV) complexes, o-vanillin, 3-nitro-o-phenylenediamine

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Authors: Zeinab Gharibi, B. Stoevesandt, J. Peinke

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Long term surface erosion of wind turbine blades, especially at the leading edge, impairs aerodynamic performance; therefore, lowers efficiency of the blades mostly in the high-speed rotor tip regions. Blade protection provides significant improvements in annual energy production, reduces costly downtime, and protects the integrity of the blades. However, this protection still influences the aerodynamic behavior, and broadband noise caused by interaction between the impinging turbulence and blade’s leading edge. This paper presents an extensive numerical aeroacoustics approach by investigating the sound power spectra of the eroded and coated NACA 64-618 wind turbine airfoil and evaluates aeroacoustics improvements after the protection procedure. Using computational fluid dynamics (CFD), different quasi 2D numerical grids were implemented and special attention was paid to the refinement of the boundary layers. The noise sources were captured and decoupled with acoustic propagation via the derived formulation of Curle’s analogy implemented in OpenFOAM. Therefore, the noise spectra were compared for clean, coated and eroded profiles in the range of chord-based Reynolds number (1.6e6 ≤ Re ≤ 11.5e6). Angle of attack was zero in all cases. Verifications were conducted for the clean profile using available experimental data. Sensitivity studies for the far-field were done on different observational positions. Furthermore, beamforming studies were done simulating an Archimedean spiral microphone array for far-field noise directivity patterns. Comparing the noise spectra of the coated and eroded geometries, results show that, coating clearly improves aerodynamic and acoustic performance of the eroded airfoil.

Keywords: computational fluid dynamics, computational aeroacoustics, leading edge, OpenFOAM

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Authors: Jiao F. Huang, Shi Chen, Shu C. Duan, Gang H. Wang

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Due to its complex spatial structure as well as dynamic temporal evolution, an analytic solution of an X-pinch process is out of question, and numerical simulation becomes an important tool in X-pinch studies. Intrinsically, simulations of X-pinch are three-dimensional (3D) because of the specific structure of its load. Furthermore, in order to resolve both its μm-scales and ns-durations, fine spatial mesh grid and short time steps are usually adopted. The resulting large computational scales make the parallelization of codes a vital problem to be solved if any practical simulations are to be carried out. In this work, we report OpenMP parallelization of our 3D magnetohydrodynamic (MHD) code FOI-PERFECT. Results of test runs confirm that computational efficiency has been improved after parallelization, and both the sequential and parallel versions give the same physical results under the same initial conditions.

Keywords: MHD simulation, OpenMP, parallelization, X-pinch

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Authors: Yu Zhang, Kohei Inoue, Kiichi Urahama

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We propose a simplified bilateral filter with binarized coefficients for accelerating it. Its computational cost is further decreased by sampling pixels. This computationally low cost filter is useful for smoothing or denoising images by using mobile devices with limited computational power.

Keywords: bilateral filter, binarized-weight bilateral filter, image smoothing, image denoising, pixel sampling

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Authors: Lakshmi N. Reddi, Akanksha Varma Sagi

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Studies on biomimetics are largely developed, deriving inspiration from natural processes in our objective world to develop novel technologies. Recent studies are diverse in nature, making their categorization quite challenging. Based on an exhaustive survey, we developed categorizations based on either the essential elements of nature - air, water, land, fire, and space, or on form/shape, functionality, and process. Such diverse studies as aircraft wings inspired by bird wings, a self-cleaning coating inspired by a lotus petal, wetsuits inspired by beaver fur, and search algorithms inspired by arboreal ant path networks lend themselves to these categorizations. Our categorizations of biomimetic studies allowed us to define a different dimension of biomimetics. This new dimension is not restricted to inspiration from the objective world. It is based on the premise that the biological processes observed in the objective world find their reflections in our human bodies in a variety of ways. For example, the lungs provide the most efficient example for liquid-gas phase exchange, the heart exemplifies a very efficient pumping and circulatory system, and the kidneys epitomize the most effective cleaning system. The main focus of this paper is to bring out the magnificence of the cerebro-spinal system (CSS) insofar as it relates to our current computer architecture. In particular, the paper uses four key measures to analyze the differences between CSS and human- engineered computational systems. These are adaptability, sustainability, energy efficiency, and resilience. We found that the cerebrospinal system reveals some important challenges in the development and evolution of our current computer architectures. In particular, the myriad ways in which the CSS is integrated with other systems/processes (circulatory, respiration, etc) offer useful insights on how the human-engineered computational systems could be made more sustainable, energy-efficient, resilient, and adaptable. In our paper, we highlight the energy consumption differences between CSS and our current computational designs. Apart from the obvious differences in materials used between the two, the systemic nature of how CSS functions provides clues to enhance life-cycles of our current computational systems. The rapid formation and changes in the physiology of dendritic spines and their synaptic plasticity causing memory changes (ex., long-term potentiation and long-term depression) allowed us to formulate differences in the adaptability and resilience of CSS. In addition, the CSS is sustained by integrative functions of various organs, and its robustness comes from its interdependence with the circulatory system. The paper documents and analyzes quantifiable differences between the two in terms of the four measures. Our analyses point out the possibilities in the development of computational systems that are more adaptable, sustainable, energy efficient, and resilient. It concludes with the potential approaches for technological advancement through creation of more interconnected and interdependent systems to replicate the effective operation of cerebro-spinal system.

Keywords: cerebrospinal system, computer architecture, adaptability, sustainability, resilience, energy efficiency

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Authors: Dimitrios I. Tselentis, Simon P. Washington

Abstract:

Considerable literature has been focused over the last few decades on forecasting the consumer demand of Energy Efficient Vehicles (EEVs). These methodological issues range from how to capture recent purchase decisions in revealed choice studies and how to set up experiments in stated preference (SP) studies, and choice of analysis method for analyzing such data. This paper reviews the plethora of published studies on the field of forecasting demand of EEVs since 1980, and provides a review and annotated bibliography of that literature as it pertains to this particular demand forecasting problem. This detailed review addresses the literature not only to Transportation studies, but specifically to the problem and methodologies around forecasting to the time horizons of planning studies which may represent 10 to 20 year forecasts. The objectives of the paper are to identify where existing gaps in literature exist and to articulate where promising methodologies might guide longer term forecasting. One of the key findings of this review is that there are many common techniques used both in the field of new product demand forecasting and the field of predicting future demand for EEV. Apart from SP and RP methods, some of these new techniques that have emerged in the literature in the last few decades are survey related approaches, product diffusion models, time-series modelling, computational intelligence models and other holistic approaches.

Keywords: demand forecasting, Energy Efficient Vehicles (EEVs), forecasting methodologies review, methodological approaches

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Authors: Baldev Ram Khandoliyan, Ram Kishor

Abstract:

India has a classical tradition of Sanskrit Lexicons. Research work has been done on the study of Indian lexicography. India has seen amazing strides in Information and Communication Technology (ICT) applications for Indian languages in general and for Sanskrit in particular. Since Machine Translation from Sanskrit to other Indian languages is often the desired goal, traditional Sanskrit lexicography has attracted a lot of attention from the ICT and Computational Linguistics community. From Nighaŋţu and Nirukta to Amarakośa and Medinīkośa, Sanskrit owns a rich history of lexicography. As these kośas do not follow the same typology or standard in the selection and arrangement of the words and the information related to them, several types of Kośa-styles have emerged in this tradition. The model of a grammar given by Aṣṭādhyāyī is well appreciated by Indian and western linguists and grammarians. But the different models provided by lexicographic tradition also have importance. The general usefulness of Sanskrit traditional Kośas is well discussed by some scholars. That is most of the matter made available in the text. Some also have discussed the good arrangement of lexica. This paper aims to discuss some more use of the different models of Sanskrit lexicography especially focusing on its computational modeling and its use in different computational operations.

Keywords: computational lexicography, Sanskrit Lexicons, nighanṭu, kośa, Amarkosa

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