Search results for: molecular interactions
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 3829

Search results for: molecular interactions

3589 Hydrothermal Synthesis of Octahedral Molecular Sieve from Mn Oxide Residues

Authors: Irlana C. do Mar, Thayna A. Ferreira, Dayane S. Rezende, Bruno A. M. Figueira, José M. R. Mercury

Abstract:

This work presents a low-cost Mn starting material to synthesis manganese oxide octahedral molecular sieve with Mg²⁺ in the tunnel (Mg-OMS-1), based on the Mn residues from Carajás Mineral Province (Amazon, Brazil). After hydrothermal and cation exchange procedures, the Mn residues transformed to a single phase, Mg-OMS-1. The raw material and the synthesis processes were analyzed by means of X-ray diffraction (XRD), Scanning electron microscopy (SEM) and Infrared spectroscopy (FTIR). The tunnel structure was synthesized hydrothermally at 180 °C for three days without impurities. According to the XRD analysis, the formation of crystalline Mg-OMS-1 was identified through reflections at 9.8º, 12º and 18º (2θ), as well as a thermal stability around 300 ºC. The SEM analysis indicated that the final product presents good crystallinity with a homogeneous size. In addition, an intense and diagnostic FTIR band was identified at 515 cm⁻¹ related to the MnO₆ octahedral stretching vibrations.

Keywords: Mn residues , Octahedral Molecular Sieve, Synthesis, Characterization

Procedia PDF Downloads 156
3588 Emotions in Human-Machine Interaction

Authors: Joanna Maj

Abstract:

Awe inspiring is the idea that emotions could be present in human-machine interactions, both on the human side as well as the machine side. Human factors present intriguing components and are examined in detail while discussing this controversial topic. Mood, attention, memory, performance, assessment, causes of emotion, and neurological responses are analyzed as components of the interaction. Problems in computer-based technology, revenge of the system on its users and design, and applications comprise a major part of all descriptions and examples throughout this paper. It also allows for critical thinking while challenging intriguing questions regarding future directions in research, dealing with emotion in human-machine interactions.

Keywords: biocomputing, biomedical engineering, emotions, human-machine interaction, interfaces

Procedia PDF Downloads 91
3587 Naturally Occurring Chemicals in Biopesticides' Resistance Control through Molecular Topology

Authors: Riccardo Zanni, Maria Galvez-Llompart, Ramon Garcia-Domenech, Jorge Galvez

Abstract:

Biopesticides, such as naturally occurring chemicals, pheromones, fungi, bacteria and insect predators are often a winning choice in crop protection because of their environmental friendly profile. They are considered to have lower toxicity than traditional pesticides. After almost a century of pesticides use, resistances to traditional insecticides are wide spread, while those to bioinsecticides have raised less attention, and resistance management is frequently neglected. This seems to be a crucial mistake since resistances have already occurred for many marketed biopesticides. With an eye to the future, we present here a selection of new natural occurring chemicals as potential bioinsecticides. The molecules were selected using a consolidated mathematical paradigm called molecular topology. Several QSAR equations were depicted and subsequently applied for the virtual screening of hundred thousands molecules of natural origin, which resulted in the selection of new potential bioinsecticides. The most innovative aspect of this work does not only reside in the importance of the identification of new molecules overcoming biopesticides’ resistances, but on the possibility to promote shared knowledge in the field of green chemistry through this unique in silico discipline named molecular topology.

Keywords: green chemistry, QSAR, molecular topology, biopesticide

Procedia PDF Downloads 278
3586 Short-Range and Long-Range Ferrimagnetic Order in Fe(Te₁.₅Se₀.₅)O₅Cl

Authors: E. S. Kozlyakova, A. A. Eliseev, A. V. Moskin, A. Y. Akhrorov, P. S. Berdonosov, V. A. Dolgikh, K. N. Denisova, P. Lemmens, B. Rahaman, S. Das, T. Saha-Dasgupta, A. N. Vasiliev, O. S. Volkova

Abstract:

Considerable attention has been paid recently to FeTe₂O₅Cl due to reduced dimensionality and frustration in the magnetic subsystem, succession of phase transitions, and multiferroicity. The efforts to grow its selenite sibling resulted in mixed halide compound, Fe(Te₁.₅Se₀.₅)O₅Cl, which was found crystallizing in a new structural type and possessing properties drastically different from those of a parent system. Hereby we report the studies of magnetization M and specific heat Cₚ, combined with Raman spectroscopy and density functional theory calculations in Fe(Te₁.₅Se₀.₅)O₅Cl. Its magnetic subsystem features weakly coupled Fe³⁺ - Fe³⁺ dimers showing the regime of short-range correlations at TM ~ 70 K and long-range order at TN = 22 K. In a magnetically ordered state, sizable spin-orbital interactions lead to a small canting of Fe³⁺ moments. The density functional theory calculations of leading exchange interactions were found in agreement with measurements of thermodynamic properties and Raman spectroscopy. Besides, because of the relatively large magnetic moment of the Fe³⁺ ion, we found that magnetic dipole-dipole interactions contribute significantly to experimentally observed orientation of magnetization easy axis in ac-plane. As a conclusion, we suggest a model of magnetic subsystem in magnetically ordered state of Fe(Te₁.₅Se₀.₅)O₅Cl based on a model of interacting dimers.

Keywords: dipole-dipole interactions, low dimensional magnetism, selenite, spin canting

Procedia PDF Downloads 115
3585 Morphological and Molecular Studies (ITS1) of Hydatid Cysts in Slaughtered Sheep in Mashhad Area

Authors: G. R. Hashemi Tabar, G. R. Razmi, F. Mirshekar

Abstract:

Echinococcus granulosus have ten strains from G1 to G9. Each strain is related to special intermediated host. The morphology, epidemiology, treatment and control in these strains are different. There are many morphological and molecular methods to differentiate of Echinococcus strains. However, using both methods were provided better information about identification of each strain. The aim of study was to identify Echinococcus granulosus strain of hydrated cysts in slaughtered sheep using morphological and molecular methods in Mashhad area. In the present study, the infected liver and lung with hydatid cysts were collected and transferred to laboratory. The hydatid cyst liquid was extracted and morphological characters of rostellar hook protosclocies were measured using micrometer ocular. The total length of large blade length of large hooks, total length of small and blade length of small hooks, and number of hooks per protoscolex were 23± 0.3μm, 11.7±0.5 μm, 19.3±1.1 μm,8±1.1 and 33.7±0.7 μm, respectively. In molecular section of the study, DNA each samples was extracted with MBST Kit and development of PCR using special primers (EgF, EgR) which amplify fragment of ITS1 gen. The PCR product was digested with Bsh1236I enzyme. Based on pattern of PCR-RLFP results (four band forming), G1, G2 and G3 strain of Echinococcus granulosus were obtained. Differentiation of three strains was done using sequencing analysis and G1 strain was diagnosed. The agreement between the molecular results with morphometric characters of rosetellar hook was confirmed the presence of G1 strain of Echinococcus in the slaughtered sheep of Mashhad area.

Keywords: Echinococcus granulosus, Hydatid cyst, PCR, sheep

Procedia PDF Downloads 471
3584 Theoretical Study of Gas Adsorption in Zirconium Clusters

Authors: Rasha Al-Saedi, Anthony Meijer

Abstract:

The progress of new porous materials has increased rapidly over the past decade for use in applications such as catalysis, gas storage and removal of environmentally unfriendly species due to their high surface area and high thermal stability. In this work, a theoretical study of the zirconium-based metal organic framework (MOFs) were examined in order to determine their potential for gas adsorption of various guest molecules: CO2, N2, CH4 and H2. The zirconium cluster consists of an inner Zr6O4(OH)4 core in which the triangular faces of the Zr6- octahedron are alternatively capped by O and OH groups which bound to nine formate groups and three benzoate groups linkers. General formula is [Zr(μ-O)4(μ-OH)4(HCOO)9((phyO2C)3X))] where X= CH2OH, CH2NH2, CH2CONH2, n(NH2); (n = 1-3). Three types of adsorption sites on the Zr metal center have been studied, named according to capped chemical groups as the ‘−O site’; the H of (μ-OH) site removed and added to (μ-O) site, ‘–OH site’; (μ-OH) site removed, the ‘void site’ where H2O molecule removed; (μ-OH) from one site and H from other (μ-OH) site, in addition to no defect versions. A series of investigations have been performed aiming to address this important issue. First, density functional theory DFT-B3LYP method with 6-311G(d,p) basis set was employed using Gaussian 09 package in order to evaluate the gas adsorption performance of missing-linker defects in zirconium cluster. Next, study the gas adsorption behaviour on different functionalised zirconium clusters. Those functional groups as mentioned above include: amines, alcohol, amide, in comparison with non-substitution clusters. Then, dispersion-corrected density functional theory (DFT-D) calculations were performed to further understand the enhanced gas binding on zirconium clusters. Finally, study the water effect on CO2 and N2 adsorption. The small functionalized Zr clusters were found to result in good CO2 adsorption over N2, CH4, and H2 due to the quadrupole moment of CO2 while N2, CH4 and H2 weakly polar or non-polar. The adsorption efficiency was determined using the dispersion method where the adsorption binding improved as most of the interactions, for example, van der Waals interactions are missing with the conventional DFT method. The calculated gas binding strengths on the no defect site are higher than those on the −O site, −OH site and the void site, this difference is especially notable for CO2. It has been stated that the enhanced affinity of CO2 of no defect versions is most likely due to the electrostatic interactions between the negatively charged O of CO2 and the positively charged H of (μ-OH) metal site. The uptake of the gas molecule does not enhance in presence of water as the latter binds to Zr clusters more strongly than gas species which attributed to the competition on adsorption sites.

Keywords: density functional theory, gas adsorption, metal- organic frameworks, molecular simulation, porous materials, theoretical chemistry

Procedia PDF Downloads 146
3583 Thermal and Caloric Imperfections Effect on the Supersonic Flow Parameters with Application for Air in Nozzles

Authors: Merouane Salhi, Toufik Zebbiche, Omar Abada

Abstract:

When the stagnation pressure of perfect gas increases, the specific heat and their ratio do not remain constant anymore and start to vary with this pressure. The gas does not remain perfect. Its state equation change and it becomes a real gas. In this case, the effects of molecular size and inter molecular attraction forces intervene to correct the state equation. The aim of this work is to show and discuss the effect of stagnation pressure on supersonic thermo dynamical, physical and geometrical flow parameters, to find a general case for real gas. With the assumptions that Berthelot’s state equation accounts for molecular size and inter molecular force effects, expressions are developed for analyzing supersonic flow for thermally and calorically imperfect gas lower than the dissociation molecules threshold. The designs parameters for supersonic nozzle like thrust coefficient depend directly on stagnation parameters of the combustion chamber. The application is for air. A computation of error is made in this case to give a limit of perfect gas model compared to real gas model.

Keywords: supersonic flow, real gas model, Berthelot’s state equation, Simpson’s method, condensation function, stagnation pressure

Procedia PDF Downloads 467
3582 A Computational Approach to Screen Antagonist’s Molecule against Mycobacterium tuberculosis Lipoprotein LprG (Rv1411c)

Authors: Syed Asif Hassan, Tabrej Khan

Abstract:

Tuberculosis (TB) caused by bacillus Mycobacterium tuberculosis (Mtb) continues to take a disturbing toll on human life and healthcare facility worldwide. The global burden of TB remains enormous. The alarming rise of multi-drug resistant strains of Mycobacterium tuberculosis calls for an increase in research efforts towards the development of new target specific therapeutics against diverse strains of M. tuberculosis. Therefore, the discovery of new molecular scaffolds targeting new drug sites should be a priority for a workable plan for fighting resistance in Mycobacterium tuberculosis (Mtb). Mtb non-acylated lipoprotein LprG (Rv1411c) has a Toll-like receptor 2 (TLR2) agonist actions that depend on its association with triacylated glycolipids binding specifically with the hydrophobic pocket of Mtb LprG lipoprotein. The detection of a glycolipid carrier function has important implications for the role of LprG in Mycobacterial physiology and virulence. Therefore, considering the pivotal role of glycolipids in mycobacterial physiology and host-pathogen interactions, designing competitive antagonist (chemotherapeutics) ligands that competitively bind to glycolipid binding domain in LprG lipoprotein, will lead to inhibition of tuberculosis infection in humans. In this study, a unified approach involving ligand-based virtual screening protocol USRCAT (Ultra Shape Recognition) software and molecular docking studies using Auto Dock Vina 1.1.2 using the X-ray crystal structure of Mtb LprG protein was implemented. The docking results were further confirmed by DSX (DrugScore eXtented), a robust program to evaluate the binding energy of ligands bound to the Ligand binding domain of the Mtb LprG lipoprotein. The ligand, which has the higher hypothetical affinity, also has greater negative value. Based on the USRCAT, Lipinski’s values and molecular docking results, [(2R)-2,3-di(hexadecanoyl oxy)propyl][(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6 (hydroxymethyl)tetrahydropyran-2-yl]oxy]cyclohexyl] phosphate (XPX) was confirmed as a promising drug-like lead compound (antagonist) binding specifically to the hydrophobic domain of LprG protein with affinity greater than that of PIM2 (agonist of LprG protein) with a free binding energy of -9.98e+006 Kcal/mol and binding affinity of -132 Kcal/mol, respectively. A further, in vitro assay of this compound is required to establish its potency in inhibiting molecular evasion mechanism of MTB within the infected host macrophages. These results will certainly be helpful in future anti-TB drug discovery efforts against Multidrug-Resistance Tuberculosis (MDR-TB).

Keywords: antagonist, agonist, binding affinity, chemotherapeutics, drug-like, multi drug resistance tuberculosis (MDR-TB), RV1411c protein, toll-like receptor (TLR2)

Procedia PDF Downloads 232
3581 Sustainable Manufacturing Industries and Energy-Water Nexus Approach

Authors: Shahbaz Abbas, Lin Han Chiang Hsieh

Abstract:

The significant population growth and climate change issues have contributed to the natural resources depletion and their sustainability in the future. Manufacturing industries have a substantial impact on every country’s economy, but the sustainability of the industrial resources is challenging, and the policymakers have been developing the possible solutions to manage the sustainability of industrial resources such as raw material, energy, water, and industrial supply chain. In order to address these challenges, nexus approach is one of the optimization and modelling techniques in the recent sustainable environmental research. The interactions between the nexus components acknowledge that all components are dependent upon each other, and they are interrelated; therefore, their sustainability is also associated with each other. In addition, the nexus concept does not only provide the resources sustainability but also environmental sustainability can be achieved through nexus approach by utilizing the industrial waste as a resource for the industrial processes. Based on energy-water nexus, this study has developed a resource-energy-water for the sugar industry to understand the interactions between sugarcane, energy, and water towards the sustainable sugar industry. In particular, the focus of the research is the Taiwanese sugar industry; however, the same approach can be adapted worldwide to optimize the sustainability of sugar industries. It has been concluded that there are significant interactions between sugarcane, energy consumption, and water consumption in the sugar industry to manage the scarcity of resources in the future. The interactions between sugarcane and energy also deliver a mechanism to reuse the sugar industrial waste as a source of energy, consequently validating industrial and environmental sustainability. The desired outcomes from the nexus can be achieved with the modifications in the policy and regulations of Taiwanese industrial sector.

Keywords: energy-water nexus, environmental sustainability, industrial sustainability, natural resource management

Procedia PDF Downloads 79
3580 Chemometric QSRR Evaluation of Behavior of s-Triazine Pesticides in Liquid Chromatography

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

Abstract:

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

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

Procedia PDF Downloads 345
3579 An Artificially Intelligent Teaching-Agent to Enhance Learning Interactions in Virtual Settings

Authors: Abdulwakeel B. Raji

Abstract:

This paper introduces a concept of an intelligent virtual learning environment that involves communication between learners and an artificially intelligent teaching agent in an attempt to replicate classroom learning interactions. The benefits of this technology over current e-learning practices is that it creates a virtual classroom where real time adaptive learning interactions are made possible. This is a move away from the static learning practices currently being adopted by e-learning systems. Over the years, artificial intelligence has been applied to various fields, including and not limited to medicine, military applications, psychology, marketing etc. The purpose of e-learning applications is to ensure users are able to learn outside of the classroom, but a major limitation has been the inability to fully replicate classroom interactions between teacher and students. This study used comparative surveys to gain information and understanding of the current learning practices in Nigerian universities and how they compare to these practices compare to the use of a developed e-learning system. The study was conducted by attending several lectures and noting the interactions between lecturers and tutors and as an aftermath, a software has been developed that deploys the use of an artificial intelligent teaching-agent alongside an e-learning system to enhance user learning experience and attempt to create the similar learning interactions to those found in classroom and lecture hall settings. Dialogflow has been used to implement a teaching-agent, which has been developed using JSON, which serves as a virtual teacher. Course content has been created using HTML, CSS, PHP and JAVASCRIPT as a web-based application. This technology can run on handheld devices and Google based home technologies to give learners an access to the teaching agent at any time. This technology also implements the use of definite clause grammars and natural language processing to match user inputs and requests with defined rules to replicate learning interactions. This technology developed covers familiar classroom scenarios such as answering users’ questions, asking ‘do you understand’ at regular intervals and answering subsequent requests, taking advanced user queries to give feedbacks at other periods. This software technology uses deep learning techniques to learn user interactions and patterns to subsequently enhance user learning experience. A system testing has been undergone by undergraduate students in the UK and Nigeria on the course ‘Introduction to Database Development’. Test results and feedback from users shows that this study and developed software is a significant improvement on existing e-learning systems. Further experiments are to be run using the software with different students and more course contents.

Keywords: virtual learning, natural language processing, definite clause grammars, deep learning, artificial intelligence

Procedia PDF Downloads 98
3578 In Silico Study of the Biological and Pharmacological Activity of Nigella sativa

Authors: Ammar Ouahab, Meriem Houichi , Sanna Mihoubi

Abstract:

Background: Nigella sativa is an annual flowering plant, belongs to the Ranunculaceae family. It has many pharmacological activities such as anti-inflammatory; anti-bacterial; anti-hepatotoxic activities etc. Materials: In order to predict the pharmacological activity of Nigella Sativa’s compounds, some web based servers were used, namely, PubChem, Molinspiration, ADMET-SAR, PASS online and PharMapper. In addition to that, AutoDOCK was used to investigate the different molecular interactions between the selected compounds and their target proteins. Results: All compounds displayed a stable interaction with their targets and satisfactory binding energies, which means that they are active on their targets. Conclusion: Nigella sativa is an effective medicinal plant that has several ethno-medical uses; the latter uses are proven herein via an in-silico study of their pharmacological activities.

Keywords: Nigella sativa, AutoDOCK, PubChem, Molinspiration, ADMET-SAR, PharMapper, PASS online server, docking

Procedia PDF Downloads 94
3577 Understanding Nanocarrier Efficacy in Drug Delivery Systems Using Molecular Dynamics

Authors: Maedeh Rahimnejad, Bahman Vahidi, Bahman Ebrahimi Hoseinzadeh, Fatemeh Yazdian, Puria Motamed Fath, Roghieh Jamjah

Abstract:

Introduction: The intensive labor and high cost of developing new vehicles for controlled drug delivery highlights the need for a change in their discovery process. Computational models can be used to accelerate experimental steps and control the high cost of experiments. Methods: In this work, to better understand the interaction of anti-cancer drug and the nanocarrier with the cell membrane, we have done molecular dynamics simulation using NAMD. We have chosen paclitaxel for the drug molecule and dipalmitoylphosphatidylcholine (DPPC) as a natural phospholipid nanocarrier. Results: Next, center of mass (COM) between molecules and the van der Waals interaction energy close to the cell membrane has been analyzed. Furthermore, the simulation results of the paclitaxel interaction with the cell membrane and the interaction of DPPC as a nanocarrier loaded by the drug with the cell membrane have been compared. Discussion: Analysis by molecular dynamics (MD) showed that not only the energy between the nanocarrier and the cell membrane is low, but also the center of mass amount decreases in the nanocarrier and the cell membrane system during the interaction; therefore they show significantly better interaction in comparison to the individual drug with the cell membrane.

Keywords: anti-cancer drug, center of mass, interaction energy, molecular dynamics simulation, nanocarrier

Procedia PDF Downloads 253
3576 Molecular Dynamics Simulations of the Structural, Elastic and Thermodynamic Properties of Cubic GaBi

Authors: M. Zemouli, K. Amara, M. Elkeurti, Y. Benallou

Abstract:

We present the molecular dynamic simulations results of the structural and dynamical properties of the zinc-blende GaBi over a wide range of temperature (300-1000) K. Our simulation where performed in the framework of the three-body Tersoff potential, which accurately reproduces the lattice constants and elastic constants of the GaBi. A good agreement was found between our calculated results and the available theoretical data of the lattice constant, the bulk modulus and the cohesive energy. Our study allows us to predict the thermodynamic properties such as the specific heat and the lattice thermal expansion. In addition, this method allows us to check its ability to predict the phase transition of this compound. In particular, the transition pressure to the rock-salt phase is calculated and the results are compared with other available works.

Keywords: Gallium compounds, molecular dynamics simulations, interatomic potential thermodynamic properties, structural phase transition

Procedia PDF Downloads 400
3575 Preparation of Low-Molecular-Weight 6-Amino-6-Deoxychitosan (LM6A6DC) for Immobilization of Growth Factor

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

Abstract:

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

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

Procedia PDF Downloads 436
3574 Separation of Lanthanides Ions from Mineral Waste with Functionalized Pillar[5]Arenes: Synthesis, Physicochemical Characterization and Molecular Dynamics Studies

Authors: Ariesny Vera, Rodrigo Montecinos

Abstract:

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

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

Procedia PDF Downloads 35
3573 Investigation of Chlorophylls a and b Interaction with Inner and Outer Surfaces of Single-Walled Carbon Nanotube Using Molecular Dynamics Simulation

Authors: M. Dehestani, M. Ghasemi-Kooch

Abstract:

In this work, adsorption of chlorophylls a and b pigments in aqueous solution on the inner and outer surfaces of single-walled carbon nanotube (SWCNT) has been studied using molecular dynamics simulation. The linear interaction energy algorithm has been used to calculate the binding free energy. The results show that the adsorption of two pigments is fine on the both positions. Although there is the close similarity between these two pigments, their interaction with the nanotube is different. This result is useful to separate these pigments from one another. According to interaction energy between the pigments and carbon nanotube, interaction between these pigments-SWCNT on the inner surface is stronger than the outer surface. The interaction of SWCNT with chlorophylls phytol tail is stronger than the interaction of SWCNT with porphyrin ring of chlorophylls.

Keywords: adsorption, chlorophyll, interaction, molecular dynamics simulation, nanotube

Procedia PDF Downloads 195
3572 Molecular Dynamics Simulations of the Structural, Elastic, and Thermodynamic Properties of Cubic AlBi

Authors: M. Zemouli, K. Amara, M. Elkeurti, Y. Benallou

Abstract:

We present a theoretical study of the structural, elastic and thermodynamic properties of the zinc-blende AlBi for a wide temperature range. The simulation calculation is performed in the framework of the molecular dynamics method using the three-body Tersoff potential which reproduces provide, with reasonable accuracy, the lattice constants and elastic constants. Our results for the lattice constant, the bulk modulus and cohesive energy are in good agreement with other theoretical available works. Other thermodynamic properties such as the specific heat and the lattice thermal expansion can also be predicted. In addition, this method allows us to check its ability to predict the phase transition of this compound. In particular, the transition pressure to the rock-salt phase is calculated and the results are compared with other available works.

Keywords: aluminium compounds, molecular dynamics simulations, interatomic potential, thermodynamic properties, structural phase transition

Procedia PDF Downloads 262
3571 Molecular Characterization of Dirofilaria repens in Dogs from Karnataka, India

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

Abstract:

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

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

Procedia PDF Downloads 101
3570 A Safety Analysis Method for Multi-Agent Systems

Authors: Ching Louis Liu, Edmund Kazmierczak, Tim Miller

Abstract:

Safety analysis for multi-agent systems is complicated by the, potentially nonlinear, interactions between agents. This paper proposes a method for analyzing the safety of multi-agent systems by explicitly focusing on interactions and the accident data of systems that are similar in structure and function to the system being analyzed. The method creates a Bayesian network using the accident data from similar systems. A feature of our method is that the events in accident data are labeled with HAZOP guide words. Our method uses an Ontology to abstract away from the details of a multi-agent implementation. Using the ontology, our methods then constructs an “Interaction Map,” a graphical representation of the patterns of interactions between agents and other artifacts. Interaction maps combined with statistical data from accidents and the HAZOP classifications of events can be converted into a Bayesian Network. Bayesian networks allow designers to explore “what it” scenarios and make design trade-offs that maintain safety. We show how to use the Bayesian networks, and the interaction maps to improve multi-agent system designs.

Keywords: multi-agent system, safety analysis, safety model, integration map

Procedia PDF Downloads 375
3569 Study of Self-Assembled Photocatalyst by Metal-Terpyridine Interactions in Polymer Network

Authors: Dong-Cheol Jeong, Jookyung Lee, Yu Hyeon Ro, Changsik Song

Abstract:

The design and synthesis of photo-active polymeric systems are important in regard to solar energy harvesting and utilization. In this study, we synthesized photo-active polymer, thin films, and polymer gel via iterative self-assembly using reversible metal-terpyridine (M-tpy) interactions. The photocurrent generated in the polymeric thin films with Zn(II) was much higher than those of other films. Apparent diffusion rate constant (kapp) was measured for the electron hopping process via potential-step chronoamperometry. As a result, the kapp for the polymeric thin films with Zn(II) was almost two times larger than those with other metal ions. We found that the anodic photocurrents increased with the inclusion of the multi-walled carbon nanotube (MWNT) layer. Inclusion of MWNTs can provide efficient electron transfer pathways. In addition, polymer gel based on interactions between terpyridine and metal ions was shown the photocatalytic activity. Interestingly, in the Mg-terpyridine gel, the reaction rate of benzylamine to imine photo-oxidative coupling was faster than Fe-terpyridine gel because the Mg-terpyridine gel has two steps electron transfer pathway but Fe-terpyridine gel has three steps electron transfer pathway.

Keywords: terpyridine, photocatalyst, self-assebly, metal-ligand

Procedia PDF Downloads 269
3568 The Analyzer: Clustering Based System for Improving Business Productivity by Analyzing User Profiles to Enhance Human Computer Interaction

Authors: Dona Shaini Abhilasha Nanayakkara, Kurugamage Jude Pravinda Gregory Perera

Abstract:

E-commerce platforms have revolutionized the shopping experience, offering convenient ways for consumers to make purchases. To improve interactions with customers and optimize marketing strategies, it is essential for businesses to understand user behavior, preferences, and needs on these platforms. This paper focuses on recommending businesses to customize interactions with users based on their behavioral patterns, leveraging data-driven analysis and machine learning techniques. Businesses can improve engagement and boost the adoption of e-commerce platforms by aligning behavioral patterns with user goals of usability and satisfaction. We propose TheAnalyzer, a clustering-based system designed to enhance business productivity by analyzing user-profiles and improving human-computer interaction. The Analyzer seamlessly integrates with business applications, collecting relevant data points based on users' natural interactions without additional burdens such as questionnaires or surveys. It defines five key user analytics as features for its dataset, which are easily captured through users' interactions with e-commerce platforms. This research presents a study demonstrating the successful distinction of users into specific groups based on the five key analytics considered by TheAnalyzer. With the assistance of domain experts, customized business rules can be attached to each group, enabling The Analyzer to influence business applications and provide an enhanced personalized user experience. The outcomes are evaluated quantitatively and qualitatively, demonstrating that utilizing TheAnalyzer’s capabilities can optimize business outcomes, enhance customer satisfaction, and drive sustainable growth. The findings of this research contribute to the advancement of personalized interactions in e-commerce platforms. By leveraging user behavioral patterns and analyzing both new and existing users, businesses can effectively tailor their interactions to improve customer satisfaction, loyalty and ultimately drive sales.

Keywords: data clustering, data standardization, dimensionality reduction, human computer interaction, user profiling

Procedia PDF Downloads 29
3567 Awareness of Drug Interactions among Physicians at Governmental Health Centers in Bahrain

Authors: Yasin I. Tayem, Jamil Ahmed, Mahmood Bahzad, Abdullah Alnama, Fahad Al Asfoor, Mahmood A. Jalil, Mohammed Radhi, Ahmed Alenezi, Khalid A. J. Al-Khaja

Abstract:

Drug-drug interactions (DDIs) represent a significant cause of patient’s morbidity and mortality. The rate of DDIs is rapidly increasing worldwide with the increasing proportion of ageing population and frequent requirement of polypharmacy-prescription of multiple drugs to treat comorbidities. Prescribing physicians are responsible for checking their prescriptions for the presence and severity of DDIs. However, since a large number of new drugs are approved and marketed every year, new interactions between medications are increasingly reported. Consequently, it is no longer practical for physicians to rely only upon their previous knowledge of medicine to avoid potential DDIs. The aim of this study was to explore the perceptions of physicians working at primary healthcare centers in Bahrain towards DDIs and how they manage them during their practice. Methodology: In this cross-sectional study, physicians working at all governmental primary healthcare centers in Bahrain were invited to voluntarily, privately and anonymously respond to a self-administered questionnaire. The questionnaire aims to assess their self-reported knowledge of DDIs and how they check for them in their practice. The participants were requested to provide socio demographic data and information related to their attitudes towards DDIs including strategies they employ for detecting and managing them, and their awareness of drugs which commonly cause DDIs. At the end of the questionnaire, an open-ended item was added to allow participants to further add any comment. Findings and Conclusions: The study is going on currently, and the results and conclusions will be presented at the conference.

Keywords: awareness, drug interactions, health centres, physicians

Procedia PDF Downloads 205
3566 Environmental Factors and Executive Functions of Children in 5-Year-Old Kindergarten

Authors: Stephanie Duval

Abstract:

The concept of educational success, combined with the overall development of the child in kindergarten, is at the center of current interests, both in research and in the environments responsible for the education of young children. In order to promote it, researchers emphasize the importance of studying the executive functions [EF] of children in preschool education. More precisely, the EFs, which refers to working memory [WM], inhibition, mental flexibility and planning, would be the pivotal element of the child’s educational success. In order to support the EFs of the child, and even his educational success, the quality of the environments is beginning to be explored more and more. The question that arises now is how to promote EFs for young children in the educational environment, in order to support their educational success? The objective of this study is to investigate the link between the quality of interactions in 5-year-old kindergarten and child’s EFs. The sample consists of 118 children (70 girls, 48 boys) in 12 classes. The quality of the interactions is observed from the Classroom Assessment Scoring System [CLASS], and the EFs (i.e., working memory, inhibition, cognitive flexibility, and planning) are measured with administered tests. The hypothesis of this study was that the quality of teacher-child interactions in preschool education, as measured by the CLASS, was associated with the child’s EFs. The results revealed that the quality of emotional support offered by adults in kindergarten, included in the CLASS tool, was positively and significantly related to WM and inhibition skills. The results also suggest that WM is a key skill in the development of EFs, which may be associated with the educational success of the child. However, this hypothesis remains to be clarified, as is the link with educational success. In addition, results showed that factors associated to the family (ex. parents’ income) moderate the relationship between the domain ‘instructional support’ of the CLASS (ex. concept development) and child’s WM skills. These data suggest a moderating effect related to family characteristics in the link between ‘quality of classroom interactions’ and ‘EFs’. This project proposes, as a future avenue, to check the distinctive effect of different environments (familial and educational) on the child’s EFs. More specifically, future study could examine the influence of the educational environment on EF skills, as well as whether or not there is a moderating effect of the family environment (ex. parents' income) on the link between the quality of the interactions in the classroom and the EFs of the children, as anticipated by this research.

Keywords: executive functions [EFs], environmental factors, quality of interactions, preschool education

Procedia PDF Downloads 326
3565 Investigation about Mechanical Equipment Needed to Break the Molecular Bonds of Heavy Oil by Using Hydrodynamic Cavitation

Authors: Mahdi Asghari

Abstract:

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

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

Procedia PDF Downloads 81
3564 Thermophysical Properties of Glycine/L-Alanine in 1-Butyl-3-Methylimidazolium Bromide and in 1-Butyl-3-Methylimidazolium Chloride

Authors: Tarnveer Kaur

Abstract:

Amino acids, as fundamental structural units of peptides and proteins, have an important role in biological systems by affecting solubility, denaturation, and activity of biomolecules. A study of these effects on thermophysical properties of model compounds in the presence of electrolytes solutions provides information about solute-solvent and solute-solute interactions on biomolecules. Ionic liquids (ILs) as organic electrolytes and green solvents are composed of an organic cation and an inorganic anion, which are liquid at ambient conditions. In the past decade, extensive investigations showed that the use of ILs as reaction media for processes involving biologically relevant compounds is promising in view of their successful application in kinetic resolution, biocatalysis, biosynthesis, separation, and purification processes. The scope of this information is valuable to explore the interactions of amino acids in ILs. To reach this purpose, apparent molar volumes of glycine/L-alanine in aqueous solutions of 1-butyl-3-methylimidazolium bromide/chloride were determined from precise density measurements at temperatures T = (288.15-318.15) K and at atmospheric pressure. Positive values for all the studied amino acids indicate the dominance of hydrophilic-ionic interactions between amino acids and Ionic liquids. The effect of temperature on volumetric properties of glycine/L-alanine in solutions has been determined from the partial molar expansibility and second-order partial molar expansibility. Further, volumetric interaction parameters and hydration number have been calculated, which have been interpreted in terms of possible solute-solvent interactions.

Keywords: ILs, amino acids, volumetric properties, hydration numbers

Procedia PDF Downloads 134
3563 Analysis of Kinetin Supramolecular Complex with Glytsirrizinic Acid and Based by Mass-Spectrometry Method

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

Abstract:

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

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

Procedia PDF Downloads 128
3562 Phase Transition and Molecular Polarizability Studies in Liquid Crystalline Mixtures

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

Abstract:

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

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

Procedia PDF Downloads 254
3561 The Effect of the Crystal Field Interaction on the Critical Temperatures and the Sublattice Magnetizations of a Mixedspin-3/2 and Spin-5/2 Ferromagnetic System

Authors: Fathi Abubrig, Mohamed Delfag, Suad Abuzariba

Abstract:

The influence of the crystal field interactions on the mixed spin-3/2 and spin-5/2 ferromagnetic Ising system is considered by using the mean field theory based on Bogoliubov inequality for the Gibbs free energy. The ground-state phase diagram is constructed, the phase diagrams of the second-order critical temperatures are obtained, and the thermal variation of the sublattice magnetizations is investigated in detail. We find some interesting phenomena for the sublattice magnetizations at particular values of the crystal field interactions.

Keywords: crystal field, Ising system, ferromagnetic, magnetization, phase diagrams

Procedia PDF Downloads 446
3560 Mechanical Properties of Carbon Nanofiber Reinforced Polymer Composites-Molecular Dynamics Approach

Authors: Sumit Sharma, Rakesh Chandra, Pramod Kumar, Navin Kumar

Abstract:

Molecular dynamics (MD) simulation has been used to study the effect of carbon nanofiber (CNF) volume fraction (Vf) and aspect ratio (l/d) on mechanical properties of CNF reinforced polypropylene (PP) composites. Materials Studio 5.5 has been used as a tool for finding the modulus and damping in composites. CNF composition in PP was varied by volume from 0 to 16%. Aspect ratio of CNF was varied from l/d=5 to l/d=100. To the best of the knowledge of the authors, till date there is no study, either experimental or analytical, which predict damping for CNF-PP composites at the nanoscale. Hence, this will be a valuable addition in the area of nanocomposites. Results show that with only 2% addition by volume of CNF in PP, E11 increases 748%. Increase in E22 is very less in comparison to the increase in E11. With increase in CNF aspect ratio (l/d) till l/d=60, the longitudinal loss factor (η11) decreases rapidly. Results of this study have been compared with those available in literature.

Keywords: carbon nanofiber, elasticity, mechanical properties, molecular dynamics

Procedia PDF Downloads 448