Search results for: functional structure

Authors: Hossam E. Emam

Abstract:

The functional textiles development history in the military field could be ascribed as a uniquely interesting research topic. Soldiers are like a high-performance athletes, where monitoring their physical and physiological capabilities is a vital requirement. Functional clothes represent a “second skin” that has a close, “intimate” relationship with the human body. For the application of textiles in military purposes, which is normally required in difficult weather and environmental conditions, several functions are required. The requirements for designing functional military textiles for soldier's protection can be categorized into three categories; i) battle field (protection from chemical warfare agents, flames, and thermal radiation), ii) environmental (water proof, air permeable, UV-protection, antibacterial), iii) physiological (minimize heat stress, low weight, insulative, durability). All of these requirements are important, but the means to fulfill these requirements are not simple and straight forward. Additionally, the combination of more than one function is reported to be very expensive and requires many complicated steps, and the final product is found to be low durability. Not only do all of these requirements are overlapping, but they are also contradicting each other at various levels. Thus, we plan to produce multi-functional textiles (e.g., anti-microbial, UV-protection, fire retardant, photoluminescent) to be applied in military clothes. The current project aims to use quite a simple and applicable technique through the modification of textiles with different coordination polymers and functionalized coordination polymers.

Keywords: functional textiles, military clothes, coordination polymers, antimicrobial, fire retardant, photolumenscent

Procedia PDF Downloads 156

Authors: Samira Laidaoui, Mohammed Djermane, Nazihe Terfaya

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The fluid-structure coupling is a natural phenomenon which reflects the effects of two continuums: fluid and structure of different types in the reciprocal action on each other, involving knowledge of elasticity and fluid mechanics. The solution for such problems is based on the relations of continuum mechanics and is mostly solved with numerical methods. It is a computational challenge to solve such problems because of the complex geometries, intricate physics of fluids, and complicated fluid-structure interactions. The way in which the interaction between fluid and solid is described gives the largest opportunity for reducing the computational effort. In this paper, a problem of fluid structure interaction is investigated with two-way coupling method. The formulation Arbitrary Lagrangian-Eulerian (ALE) was used, by considering a dynamic grid, where the solid is described by a Lagrangian formulation and the fluid by a Eulerian formulation. The simulation was made on the ANSYS software.

Keywords: ALE, coupling, FEM, fluid-structure, interaction, one-way method, two-way method

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Authors: P. Tej, P. Kněž, M. Blank

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The paper presents design and production of thin-walled U-profile footbridge made of UHPFRC. The main structure of the bridge is one prefabricated shell structure made of UHPFRC with dispersed steel fibers without any conventional reinforcement. The span of the bridge structure is 10 m and the clear width of 1.5 m. The thickness of the UHPFRC shell structure oscillated in an interval of 30-45 mm. Several calculations were made during the bridge design and compared with the experiments. For the purpose of verifying the calculations, a segment of 1.5 m was first produced, followed by the whole footbridge for testing. After the load tests were done, the design was optimized to cast the final footbridge.

Keywords: footbridge, non-linear analysis, shell structure, UHPFRC, Ultra-High Performance Fibre Reinforced Concrete

Procedia PDF Downloads 196

Authors: Mohammed Zahid Akter

Abstract:

In the studies of language change, mental factors including analogy, reanalysis, and frequency have received considerable attention as possible catalysts for language change. In comparison, relatively little is known regarding which functional domains or construction types are more amenable to these mental factors than others. In this regard, this paper will show with data from South Central (Kuki-Chin) Tibeto-Burman languages how language change interacts with certain functional domains or construction types. These construction types include transitivity, person marking, and polarity distinctions. Thus, it will be shown that transitive clauses are more prone to change than intransitive and ditransitive clauses, clauses with 1st person argument marking are more prone to change than clauses with 2nd and 3rd person argument marking, non-copular clauses are more prone to change than copular clauses, affirmative clauses are more prone to change than negative clauses, and standard negatives are more prone to change than negative imperatives. The following schematic structure can summarize these findings: transitive>intransitive, ditransitive; 1st person>2nd person, 3rd person; non-copular>copular; and affirmative>negative; and standard negative>negative imperatives. In the interest of space, here only one of these findings is illustrated: affirmative>negative. In Hyow (South Central, Bangladesh), the innovative and preverbal 1st person subject k(V)- occurs in an affirmative construction, and the archaic and postverbal 1st person subject -ŋ occurs in a negative construction. Similarly, in Purum (South Central, Northeast India), the innovative and preverbal 1st person subject k(V)- occurs in an affirmative construction, and the archaic and postverbal 1st person subject *-ŋ occurs in a negative construction. Like 1st person subject, we also see that in Anal (South Central, Northeast India), the innovative and preverbal 2nd person subject V- occurs in an affirmative construction, and the archaic and postverbal 2nd person subject -t(V) in a negative construction. To conclude, data from South Central Tibeto-Burman languages suggest that language change interacts with functional domains as some construction types are more susceptible to change than others.

Keywords: functional domains, Kuki-Chin, language change, south-central, Tibeto-Burman

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Authors: Mohamed Ayoub

Abstract:

We perform computational investigation using density functional theory, B3LYP with aug-cc-pVTZ basis set followed by natural bond orbital analysis (NBO), which provides best single “natural Lewis structure” (NLS) representation of chosen wavefunction (Ψ) with natural resonance theory (NRT) to provide an analysis of molecular electron density in terms of resonance structures (RS) and weights (w). We selected for the study a wide range of gas phase dimers (B…HA), with hydrogen bond dissociation energies (ΔEB…H) that span more than two orders of magnitude. We demonstrate that charge transfer from a donor Lewis-type NBO (nB:) to an acceptor non-Lewis-type NBO (σHA*) is the primary cause for H-bonding not classical electrostatic (dipole-dipole or ionic). We provide a variety of structure, and spectroscopic descriptors to support the conclusion, such as IR frequency shift (ΔνHA), H-bond penetration distance (ΔRB..H), bond order (bB..H), charge-transfer (CTB→HA) and the corresponding donor-acceptor stabilization energy (ΔE(2)).

Keywords: natural bond orbital, hydrogen bonding, electron donor, electron acceptor

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Authors: Serges Mendomo Meye, Li Guowei, Shen Zhenzhong, Gan Lei, Xu Liqun

Abstract:

Given the limitations of the original whale optimization algorithm (WAO) in local optimum and low convergence accuracy in truss structure optimization problems, based on the fundamental whale algorithm, an improved whale optimization algorithm (SWAO) based on information entropy is proposed. The information entropy itself is an uncertain measure. It is used to control the range of whale searches in path selection. It can overcome the shortcomings of the basic whale optimization algorithm (WAO) and can improve the global convergence speed of the algorithm. Taking truss structure as the optimization research object, the mathematical model of truss structure optimization is established; the cross-sectional area of truss is taken as the design variable; the objective function is the weight of truss structure; and an improved whale optimization algorithm (SWAO) is used for optimization design, which provides a new idea and means for its application in large and complex engineering structure optimization design.

Keywords: information entropy, structural optimization, truss structure, whale algorithm

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Authors: Mohammad M. Garmabia, Peyman Shahia, Jimi Tjonga, Mohini Saina

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Flame retardant composite filaments with functional carbon in the composition were fabricated, and printed parts showed enhancedcrash resistance pproperties and imporved EMI shielding. The negligible mass difference after prolonged immersion in automobile chemicals revealed the outstanding performance of parts for under-the-hood high-temperature applications.

Keywords: FDM, crash worthy, EMI Shield, lightweight, automotive parts

Procedia PDF Downloads 73

Authors: Yakup Ulusu, Numan Eczacıoğlu, İsa Gökçe, Helen Waller, Jeremy H. Lakey

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Besides having the appropriate amino acid sequence to perform the function of proteins, it is important to have correct conformation after this sequence to process. To consist of this conformation depends on the amino acid sequence at the primary structure, hydrophobic interaction, chaperones and enzymes in charge of folding etc. Misfolded proteins are not functional and tend to be aggregated. Cysteine originating disulfide cross-links make stable this conformation of functional proteins. When two of the cysteine amino acids come side by side, disulfide bond is established that forms a cystine bridge. Due to this feature cysteine plays an important role on the formation of three-dimensional structure of many proteins. There are two cysteine amino acids (C44, C69) in the Tol-A-III protein. Unlike protein disulfide bonds from within his own, any non-specific cystine bridge causes a change in the three dimensional structure of the protein. Proteins can be expressed in various host cells as directly or fusion (chimeric). As a result of overproduction of the recombinant proteins, aggregation of insoluble proteins in the host cell can occur by forming a crystal structure called inclusion body. In general fusion proteins are produced for provide affinity tags to make proteins more soluble and production of some toxic proteins via fusion protein expression system like pTolT. Proteins can be modified by using a site-directed mutagenesis. By this way, creation of non-specific disulfide crosslinks can be prevented at fusion protein expression system via the present cysteine replaced by another amino acid such as serine, glycine or etc. To do this, we need; a DNA molecule that contains the gene that encodes for the target protein, required primers for mutation to be designed according to site directed mutagenesis reaction. This study was aimed to be replaced cysteine encoding codon TGT with serine encoding codon AGT. For this sense and reverse primers designed (given below) and used site-directed mutagenesis reaction. Several new copy of the template plasmid DNA has been formed with above mentioned mutagenic primers via polymerase chain reaction (PCR). PCR product consists of both the master template DNA (wild type) and the new DNA sequences containing mutations. Dpn-l endonuclease restriction enzyme which is specific for methylated DNA and cuts them to the elimination of the master template DNA. E. coli cells obtained after transformation were incubated LB medium with antibiotic. After purification of plasmid DNA from E. coli, the presence of the mutation was determined by DNA sequence analysis. Developed this new plasmid is called PtolT-δ.

Keywords: site directed mutagenesis, Escherichia coli, pTolT, protein expression

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Authors: Adilah Abdul Ghapor, Yong Zulina Zubairi, Rahmatullah Imon

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Missing value problem is common in statistics and has been of interest for years. This article considers two modern techniques in handling missing data for linear functional relationship model (LFRM) namely the Expectation-Maximization (EM) algorithm and Expectation-Maximization with Bootstrapping (EMB) algorithm using three performance indicators; namely the mean absolute error (MAE), root mean square error (RMSE) and estimated biased (EB). In this study, we applied the methods of imputing missing values in the LFRM. Results of the simulation study suggest that EMB algorithm performs much better than EM algorithm in both models. We also illustrate the applicability of the approach in a real data set.

Keywords: expectation-maximization, expectation-maximization with bootstrapping, linear functional relationship model, performance indicators

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Authors: Andrea Vasquez, Pedro Maldonado-Alvarado

Abstract:

In general, 'gluten-free' foods like breadmaking products provide functional or nutraceutical benefits for the consumer's health and increased their demand on the market. In Ecuador, there is an overproduction of superfoods, and the food by-products are undervalued. For the first time, to the author's best knowledge, gluten-free bread mixtures from quinoa and banana flour, cassava starch, lupine flour (LF), or whey protein (WP) with hydroxypropylmethylcellulose (HPMC) and transglutaminase (TG) were evaluated on their functional and sensory properties. Free amino groups and thiols, rheology, and electrophoresis SDS PAGE were performed to analyze the crosslinking of TG at different concentrations with HC or PL proteins. Dough characterization, pasting properties were evaluated, respectively, by a MIXOLAB and a rheometer with a pasting cell. The texture, porosity, and loaf volume were characterized using a texturometer, ImageJ software, and breadmaking ability, respectively. Finally, a breadmaking aptitude and sensorial bread acceptability were performed. A significant decrease in the content of free amino groups (0.16 to 0.11 and 0.46 to 0.36 mM/mg of protein) and free thiol groups (0.37 to 0.21 and 1.79 to 1.32 mM/mg protein) was observed when 1.0% and 0.5% TG were added to LF and WP, respectively. In apparent viscosity analysis, the action of TG on HC proteins changes their viscosity, while the viscosity of LF is not modified by TG. Results of electrophoresis in PL showed bands of higher molecular weight of different fragments of proteins with 1% TG. Formulation with 59.8, 39.9, 160.8, 6.0, 1.0, and 1.5% of, respectively, QF, BF, CS, LF or WP, TG, and HPMC had the best properties in dough parameters, pasting parameters (lower pasting temperature and higher peak viscosity), best crumb structure, lower crumb hardness and higher loaf volume (2.24 and 2.28 mL/g). All the loaves of bread were acceptable in baking aptitude and general acceptability.

Keywords: breadmaking, gluten-free, superfoods, by-products, Ecuador

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Authors: Farid Amidi Fazli, Afshin Babazadeh, Farnaz Amidi Fazli

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In contrast with literal meaning of nano, researchers have been achieving mega adventures in this area and every day more nanomaterials are being introduced to the market. After long time application of fossil-based plastics, nowadays accumulation of their waste seems to be a big problem to the environment. On the other hand, mankind has more attention to safety and living environment. Replacing common plastic packaging materials with degradable ones that degrade faster and convert to non-dangerous components like water and carbon dioxide have more attractions; these new materials are based on renewable and inexpensive sources of starch and cellulose. However, the functional properties of them do not suitable for packaging. At this point, nanotechnology has an important role. Utilizing of nanomaterials in polymer structure will improve mechanical and physical properties of them; nanocrystalline cellulose (NCC) has this ability. This work has employed a chemical method to produce NCC and starch bio nanocomposite containing NCC. X-Ray Diffraction technique has characterized the obtained materials. Results showed that applied method is a suitable one as well as applicable one to NCC production.

Keywords: biofilm, cellulose, nanocomposite, starch

Procedia PDF Downloads 382

Authors: Matthew T. McCarthy, Sarah Janse, Natalie M. Pizzimenti, Anthony K. Savino, Brian Crosser, Sean C. Rose

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Concussion is diagnosed clinically using a comprehensive history and exam, supported by ancillary testing. Frequently, symptom checklists are used as part of the evaluation of concussion. Existing symptom scales are based on a subjective Likert scale, without relation of symptoms to clinical or functional impairment. This is a retrospective review of 133 patients under age 30 seen in an outpatient neurology practice within 30 days of a probable or definite concussion. Each patient completed 2 symptom checklists at the initial visit – the SCAT-3 symptom evaluation (22 symptoms, 0-6 scale) and a scale based on the degree of clinical impairment for each symptom (22 symptoms, 0-3 scale related to functional impact of the symptom). Final clearance date was determined by the treating physician. 60.9% of patients were male with mean age 15.7 years (SD 2.3). Mean time from concussion to first visit was 6.9 days (SD 6.2), and 101 patients had definite concussions (75.9%), while 32 were diagnosed as probable (24.1%). 94 patients had a known clearance date (70.7%) with mean clearance time of 20.6 days (SD 18.6) and median clearance time of 19 days (95% CI 16-21). Mean total symptom score was 27.2 (SD 22.9) on the SCAT-3 and 14.7 (SD 11.9) for the functional impairment scale. Pearson’s correlation between the two scales was 0.98 (p < 0.001). After adjusting for patient and injury characteristics, an equivalent increase in score on each scale was associated with longer time to clearance (SCAT-3 hazard ratio 0.885, 95%CI 0.835-0.938, p < 0.001; functional impairment scale hazard ratio 0.851, 95%CI 0.802-0.902, p < 0.001). A concussion symptom scale based on degree of functional impairment correlates strongly with the SCAT-3 scale and demonstrates a similar association with time to clearance. By assessing the degree of impact on clinical functioning, this symptom scale reflects a more intuitive approach to rating symptoms and can be used in the management of concussion.

Keywords: checklist, concussion, neurology, scale, sports, symptoms

Procedia PDF Downloads 117

Authors: Abdelhak-Djamel Seriai, Selim Kebir, Allaoua Chaoui

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During the last decades, object oriented program- ming has been massively used to build large-scale systems. However, evolution and maintenance of such systems become a laborious task because of the lack of object oriented programming to offer a precise view of the functional building blocks of the system. This lack is caused by the fine granularity of classes and objects. In this paper, we use a post object-oriented technology namely software components, to propose an approach based on the identification of the functional building blocks of an object oriented system by analyzing its source code. These functional blocks are specified as software components and the result is a multi-layer component based software architecture.

Keywords: software comprehension, software component, object oriented, software architecture, reverse engineering

Procedia PDF Downloads 382

Authors: A. Didaoui, N. Benhalima, M. Elkeurti, A. Chouaih, F. Hamzaoui

Abstract:

The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method show good agreement with xperimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. the intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 03 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that N-(2-Methylphenyl)-2-nitrobenzenesulfonamide molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, Gaussian 03, NLO, N-(2-Methylphenyl)-2-nitrobenzenesulfonamide

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Authors: Choukri Lekbir, Mira Mokhtari

Abstract:

Hydrogen-Materials interaction and mechanisms can be modeled at nano scale by quantum methods. In this work, the effect of hydrogen on the electronic properties of a cluster material model «nickel» has been studied by using of density functional theoretical (DFT) method. Two types of clusters are optimized: Nickel and hydrogen-nickel system. In the case of nickel clusters (n = 1-6) without presence of hydrogen, three types of electronic structures (neutral, cationic and anionic), have been optimized according to three basis sets calculations (B3LYP/LANL2DZ, PW91PW91/DGDZVP2, PBE/DGDZVP2). The comparison of binding energies and bond lengths of the three structures of nickel clusters (neutral, cationic and anionic) obtained by those basis sets, shows that the results of neutral and anionic nickel clusters are in good agreement with the experimental results. In the case of neutral and anionic nickel clusters, comparing energies and bond lengths obtained by the three bases, shows that the basis set PBE/DGDZVP2 is most suitable to experimental results. In the case of anionic nickel clusters (n = 1-6) with presence of hydrogen, the optimization of the hydrogen-nickel (anionic) structures by using of the basis set PBE/DGDZVP2, shows that the binding energies and bond lengths increase compared to those obtained in the case of anionic nickel clusters without the presence of hydrogen, that reveals the armor effect exerted by hydrogen on the electronic structure of nickel, which due to the storing of hydrogen energy within nickel clusters structures. The comparison between the bond lengths for both clusters shows the expansion effect of clusters geometry which due to hydrogen presence.

Keywords: binding energies, bond lengths, density functional theoretical, geometry optimization, hydrogen energy, nickel cluster

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Authors: N. Khelloul, N. Benhalima, A. Chouaih, F. Hamzaoui

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The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method shows good agreement with experimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. The intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 09 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that 2-Chloro-N-(2-methylphenyl) benzamide 2 molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, HOMO, LUMO, NLO

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Authors: Aleksander Ejsmont, Aleksandra Galarda, Joanna Goscianska

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Smart porous carriers with defined structure and physicochemical properties are required for releasing the therapeutic drug with precise control of delivery time and location in the body. Due to their non-toxicity, ordered structure, chemical, and thermal stability, mesoporous carbons can be considered as modern carriers for active pharmaceutical ingredients (APIs) whose effectiveness needs frequent dosing algorithms. Such an API-carrier system, if programmed precisely, may stabilize the pharmaceutical and increase its dissolution leading to enhanced bioavailability. The substance conjugated with the material, through its prior adsorption, can later be successfully applied internally to the organism, as well as externally if the API release is feasible under these conditions. In the present study, ordered mesoporous carbons of different morphologies and structures, prepared by hard template method, were applied as carriers in the adsorption and controlled release of active pharmaceutical ingredients. In the first stage, the carbon materials were synthesized and functionalized with carboxylic groups by chemical oxidation using ammonium persulfate solution and then with amine groups. Materials obtained were thoroughly characterized with respect to morphology (scanning electron microscopy), structure (X-ray diffraction, transmission electron microscopy), characteristic functional groups (FT-IR spectroscopy), acid-base nature of surface groups (Boehm titration), parameters of the porous structure (low-temperature nitrogen adsorption) and thermal stability (TG analysis). This was followed by a series of tests of adsorption and release of paracetamol, benzocaine, and losartan potassium. Drug release experiments were performed in the simulated gastric fluid of pH 1.2 and phosphate buffer of pH 7.2 or 6.8 at 37.0 °C. The XRD patterns in the small-angle range and TEM images revealed that functionalization of mesoporous carbons with carboxylic or amine groups leads to the decreased ordering of their structure. Moreover, the modification caused a considerable reduction of the carbon-specific surface area and pore volume, but it simultaneously resulted in changing their acid-base properties. Mesoporous carbon materials exhibit different morphologies, which affect the host-guest interactions during the adsorption process of active pharmaceutical ingredients. All mesoporous carbons show high adsorption capacity towards drugs. The sorption capacity of materials is mainly affected by BET surface area and the structure/size matching between adsorbent and adsorbate. Selected APIs are linked to the surface of carbon materials mainly by hydrogen bonds, van der Waals forces, and electrostatic interactions. The release behavior of API is highly dependent on the physicochemical properties of mesoporous carbons. The release rate of APIs could be regulated by the introduction of functional groups and by changing the pH of the receptor medium. Acknowledgments—This research was supported by the National Science Centre, Poland (project SONATA-12 no: 2016/23/D/NZ7/01347).

Keywords: ordered mesoporous carbons, sorption capacity, drug delivery, carbon nanocarriers

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Authors: Harshkumar K. Desai, Anuj K. Desai, Jay P. Patel, Snehal V. Trivedi, Yogendrasinh Parmar

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The need of continuous improvement in a product or process in this era of global competition leads to apply value engineering for functional and aesthetic improvement in consideration with economic aspect too. Solar industries located at G.I.D.C., Makarpura, Vadodara, Gujarat, India; a manufacturer of variety of CNC Machines had a challenge to analyze the structural design of column, base, carriage and table of CNC Milling Machine in the account of reduction of overall weight of a machine without affecting the rigidity and accuracy at the time of operation. The identified task is the first attempt to validate and optimize the proposed design of ribbed structure statically using advanced modeling and analysis tools in a systematic way. Results of stress and deformation obtained using analysis software are validated with theoretical analysis and found quite satisfactory. Such optimized results offer a weight reduction of the final assembly which is desired by manufacturers in favor of reduction of material cost, processing cost and handling cost finally.

Keywords: CNC milling machine, optimization, finite element analysis (FEA), weight reduction

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Authors: Aigul Manapova

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We consider an optimal control problem in the higher coefficient of nonlinear equations with a divergent elliptic operator and unbounded nonlinearity, and the Dirichlet boundary condition. The conditions imposed on the coefficients of the state equation are assumed to hold only in a small neighborhood of the exact solution to the original problem. This assumption suggests that the state equation involves nonlinearities of unlimited growth and considerably expands the class of admissible functions as solutions of the state equation. We obtain formulas for the first partial derivatives of the objective functional with respect to the control functions. To calculate the gradients the numerical solutions of the state and adjoint problems are used. We also prove that the gradient of the cost function is Lipchitz continuous.

Keywords: cost functional, differentiability, divergent elliptic operator, optimal control, unbounded nonlinearity

Procedia PDF Downloads 140

Authors: A. Didaoui, N. Benhalima, M. Elkeurti, A. Chouaih, F. Hamzaoui

Abstract:

The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G(d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G(d,p) method show good agreement with experimental X-ray data. The polarizability and first order hyperpolarizability of the title molecule were calculated and interpreted. The intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 03 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that N-(2-Methylphenyl)-2-nitrobenzenesulfonamide molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, Gaussian 03, NLO, N-(2-Methylphenyl)-2-nitrobenzenesulfonamide, polarizability

Procedia PDF Downloads 296

Authors: Osama Elsarrar, Marjorie Darrah, Richard Devin

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This paper discusses the idea of capturing an expert’s knowledge in the form of human understandable rules and then inserting these rules into a dynamic cell structure (DCS) neural network. The DCS is a form of self-organizing map that can be used for many purposes, including classification and prediction. This particular neural network is considered to be a topology preserving network that starts with no pre-structure, but assumes a structure once trained. The DCS has been used in mission and safety-critical applications, including adaptive flight control and health-monitoring in aerial vehicles. The approach is to insert expert knowledge into the DCS before training. Rules are translated into a pre-structure and then training data are presented. This idea has been demonstrated using the well-known Iris data set and it has been shown that inserting the pre-structure results in better accuracy with the same training.

Keywords: neural network, self-organizing map, rule extraction, rule insertion

Procedia PDF Downloads 140

Authors: Martin Kartomo

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Though Management Control Systems (MCS) research has evolved beyond intra-organizational boundaries, there is limited understanding of the impact of a functioning MCS being functional beyond intra-organizational boundaries. The purpose of this research is to investigate factors that have an impact on functioning management Control Systems (MCS)becoming (dys-)functional beyond its intra-organizational boundaries. To bridge the theoretical gap, a systematic literature review is conducted to identify inter-and extra-organizational factors that are purposely suggested or unintendingly mentioned by MCS researchers to evaluate functioning MCS becoming (dys-)functional. A conceptual map is rationalized and constructed from five contingent inter-and extra-organizational MCS frameworks illuminating under-investigated MSC research areas and allowing new research avenues based on academically known factors. A multiple case study followed by a co-researcher discussion group with the purpose of identifying academically unknown factors for evaluating MCS (dys-)functionality beyond its intra-organizational boundaries. The study's result will help bridge the gap between what academics know and not know of evaluating MCS being functional beyond intra-organizational boundaries with the opportunity to develop better, more complete theories. Furthermore, it will help organizations to evaluate the impact of their activities beyond intra-organizational boundaries.

Keywords: management control systems, management control systems evaluation, management controls, control system

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Authors: Tianyu Gao

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Digital architectures use computer-aided design, programming, simulation, and imaging to create virtual forms and physical structures. Today's customers want to know more about their buildings. They want an automatic thermostat to learn their behavior and contact them, such as the doors and windows they want to open with a mobile app. Therefore, the architectural display form is more closely related to the customer's experience. Based on the purpose of building informationization, this paper studies the steel structure design based on BIM. Taking the Zigan office building in Hangzhou as an example, it is divided into four parts, namely, the digital design modulus of the steel structure, the node analysis of the steel structure, the digital production and construction of the steel structure. Through the application of BIM software, the architectural design can be synergized, and the building components can be informationized. Not only can the architectural design be feedback in the early stage, but also the stability of the construction can be guaranteed. In this way, the monitoring of the entire life cycle of the building and the meeting of customer needs can be realized.

Keywords: digital architectures, BIM, steel structure, architectural design

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Authors: Sara Namdarian, Hafez Salleh

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This paper scrutinizes the circumstances of the application of Augmented Reality (AR) technology to enhance the adaptability of architecture classrooms in private Malaysian university classrooms. This study aims to indicate the constraints of mono-functional classrooms in comparison to the potentials of multi-functional classrooms derived from AR application through an exploratory mixed method strategy. This paper expects to contribute towards recognition of suitable AR techniques which can be applied in the development of Adaptive-AR-Classroom-Systems (AARCS) in architecture classrooms. The findings, derived from the analysis, show current classrooms have limited functional spaces, and concludes that AR application can be used in design classrooms to provide a variety of visuals and virtual objects that are required in conducting architecture projects in higher educational centers.

Keywords: design activity, space enhancement, design education, architectural design augmented reality

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Authors: Meriem Harmel, Houari Khachai

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We have investigated the structural, electronic and optical properties of a compound perovskite CsSrF3 using the full-potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). In this approach, both the local density approximation (LDA) and the generalized gradient approximation (GGA) were used for exchange-correlation potential calculation. The ground state properties such as lattice parameter, bulk modulus and its pressure derivative were calculated and the results are compared whit experimental and theoretical data. Electronic and bonding properties are discussed from the calculations of band structure, density of states and electron charge density, where the fundamental energy gap is direct under ambient conditions. The contribution of the different bands was analyzed from the total and partial density of states curves. The optical properties (namely: the real and the imaginary parts of the dielectric function ε(ω), the refractive index n(ω) and the extinction coefficient k(ω)) were calculated for radiation up to 35.0 eV. This is the first quantitative theoretical prediction of the optical properties for the investigated compound and still awaits experimental confirmations.

Keywords: DFT, fluoroperovskite, electronic structure, optical properties

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Authors: Heri Hermansyah, Annisa Kurnia, A. Vania Anisya, Adi Surjosatyo, Yopi Sunarya, Rita Arbianti, Tania Surya Utami

Abstract:

Lipase is one of biocatalyst which is applied commercially for the process in industries, such as bioenergy, food, and pharmaceutical industry. Nowadays, biocatalysts are preferred in industries because they work in mild condition, high specificity, and reduce energy consumption (high pressure and temperature). But, the usage of lipase for industry scale is limited by economic reason due to the high price of lipase and difficulty of the separation system. Immobilization of lipase is one of the solutions to maintain the activity of lipase and reduce separation system in the process. Therefore, we conduct a study about lipase immobilization with the adsorption-cross linking method using glutaraldehyde because this method produces high enzyme loading and stability. Lipase is immobilized on different kind of resin with the various functional group. Highest enzyme loading (76.69%) was achieved by lipase immobilized on anion macroporous which have anion functional group (OH^‑). However, highest activity (24,69 U/g support) through olive oil emulsion method was achieved by lipase immobilized on anion macroporous-chitosan which have amino (NH₂) and anion (OH^-) functional group. In addition, it also success to produce biodiesel until reach yield 50,6% through interesterification reaction and after 4 cycles stable 63.9% relative with initial yield. While for Aspergillus, niger lipase immobilized on anion macroporous-kitosan have unit activity 22,84 U/g resin and yield biodiesel higher than commercial lipase (69,1%) and after 4 cycles stable reach 70.6% relative from initial yield. This shows that optimum functional group on support for immobilization with adsorption-cross linking is the support that contains amino (NH₂) and anion (OH^-) functional group because they can react with glutaraldehyde and binding with enzyme prevent desorption of lipase from support through binding lipase with a functional group on support.

Keywords: adsorption-cross linking, immobilization, lipase, resin

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Authors: Rohit Singh Dangi, Ravi Kant Pal, Monica Sundd

Abstract:

Acyl-CoA binding protein (ACBP) is a housekeeping protein which functions as an intracellular carrier of acyl-CoA esters. Given the fact that the amastigote stage (blood stage) of Leishmania depends largely on fatty acids as the energy source, of which a large part is derived from its host, these proteins might have an important role in its survival. In Leishmania major, genome sequencing suggests the presence of six ACBPs, whose function remains largely unknown. For functional and structural characterization, one of the ACBP genes was cloned, and the protein was expressed and purified heterologously. Acyl-CoA ester binding and stoichiometry were analyzed by isothermal titration calorimetry and Dynamic light scattering. Our results shed light on high affinity of ACBP towards longer acyl-CoA esters, such as myristoyl-CoA to arachidonoyl-CoA with single binding site. To understand the binding mechanism & dynamics, Nuclear magnetic resonance assignments of this protein are being done. The protein's crystal structure was determined at 1.5Å resolution and revealed a classical topology for ACBP, containing four alpha-helical bundles. In the binding pocket, the loop between the first and the second helix (16 – 26AA) is four residues longer from other extensively studied ACBPs (PfACBP) and it curls upwards towards the pantothenate moiety of CoA to provide a large tunnel space for long acyl chain insertion.

Keywords: acyl-coa binding protein (ACBP), acyl-coa esters, crystal structure, isothermal titration, calorimetry, Leishmania

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Authors: Michael Scott, Phil Jarrell

Abstract:

Digitalization seems to be everywhere these days. So if one was to digitalize Functional Safety, what would that require: • Ability to directly use data from intelligent P&IDs / process design in a PHA / LOPA • Ability to directly use data from intelligent P&IDs in the SIS Design to support SIL Verification Calculations, SRS, C&Es, Functional Test Plans • Ability to create Unit Operation / SIF Libraries to radically reduce engineering manhours while ensuring consistency and improving quality of SIS designs • Ability to link data directly from a PHA / LOPA to SIS Designs • Ability to leverage reliability models and SRS details from SIS Designs to automatically program the Safety PLC • Ability to leverage SIS Test Plans to automatically create Safety PLC application logic Test Plans for a virtual FAT • Ability to tie real-time data from Process Historians / CMMS to assumptions in the PHA / LOPA and SIS Designs to generate leading indicators on protection layer health • Ability to flag SIS bad actors for proactive corrective actions prior to a near miss or loss of containment event What if I told you all of this was available today? This paper will highlight how the digital revolution has revolutionized the way Safety Instrumented Systems are designed, configured, operated and maintained.

Keywords: IEC 61511, safety instrumented systems, functional safety, digitalization, IIoT

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Authors: Peace Liz Sasha Musonge

Abstract:

Behavioral aspects of species nutrition such as feeding methods and food type are archetypal biological traits signifying how species have adapted to their environment. This concept of functional feeding groups (FFG) analysis is currently used to ascertain the trophic levels of the aquatic food web in a specific microhabitat. However, in Eastern Africa, information about the FFG classification of benthic macroinvertebrates in highland rivers and streams is almost absent, and existing studies have fragmented datasets. For this reason, we carried out a robust study to determine the feed type, trophic level and FFGs, of 56 macroinvertebrate taxa (identified to family level) from Albertine rift valley streams. Our findings showed that all five major functional feeding groups were represented; Gatherer Collectors (GC); Predators (PR); shredders (SH); Scrapers (SC); and Filterer collectors. The most dominant functional feeding group was the Gatherer Collectors (GC) that accounted for 53.5% of the total population. The most abundant (GC) families were Baetidae (7813 individuals), Chironomidae NTP (5628) and Caenidae (1848). Majority of the macroinvertebrate population feed on Fine particulate organic matter (FPOM) from the stream bottom. In terms of taxa richness the Predators (PR) had the highest value of 24 taxa and the Filterer Collectors group had the least number of taxa (3). The families that had the highest number of predators (PR) were Corixidae (1024 individuals), Coenagrionidae (445) and Libellulidae (283). However, Predators accounted for only 7.4% of the population. The findings highlighted the functional feeding groups and habitat type of macroinvertebrate communities along an altitudinal gradient.

Keywords: trophic levels, functional feeding groups, macroinvertebrates, Albertine rift

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Authors: Sadiq Aminu, Ahmed Lamido

Abstract:

This research studies Barack Obama’s second inaugural speech using Halliday’s Systemic Functional Grammar (SFG). SFG is a text grammar which describes how language is used, so that the meaning of the text can be better understood. The primary source of data in this research work is Barack Obama’s second inaugural speech which was obtained from the internet. The analysis of the speech was based on the ideational and textual metafunctions of Systemic Functional Grammar. Specifically, the researcher analyses the Process Types and Participants (ideational) and the Theme/Rheme (textual). It was found that material process (process of doing) was the most frequently used ‘Process type’ and ‘We’ which refers to the people of America was the frequently used ‘Theme’. Application of the SFG theory, therefore, gives a better meaning to Barack Obama’s speech.

Keywords: ideational, metafunction, rheme, textual, theme

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