Search results for: methyl vinyl silicone polymer
791 Effect of Using Crumb Rubber with Warm-Mix-Asphalt Additive in Laboratory and Field Aging
Authors: Mustafa Akpolat, Baha Vural Kök
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Using a waste material such as crumb rubber (CR) obtained by waste tires has become an important issue in respect to sustainability. However, the CR modified mixture also requires high manufacture temperature as a polymer modified mixture. For this reason in this study, it is intended to produce a CR modified mixture with warm mix asphalt additives in the same mixture. Asphalt mixtures produced by pure, 10%CR, 10%CR+3% Sasobit and 10%CR+0.7% Evotherm were subjected to aging procedure in the laboratory and the field. The indirect tensile repeated tests were applied to aged and original specimens. It was concluded that the fatigue life of the mixtures increased significantly with the increase of aging time. CR+Sasobit modified mixture aged at the both field and laboratory gave the highest load cycle among the mixtures.Keywords: crumb rubber, warm mix asphalt, aging, fatigue
Procedia PDF Downloads 395790 Multi-Objective Optimization (Pareto Sets) and Multi-Response Optimization (Desirability Function) of Microencapsulation of Emamectin
Authors: Victoria Molina, Wendy Franco, Sergio Benavides, José M. Troncoso, Ricardo Luna, Jose R. PéRez-Correa
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Emamectin Benzoate (EB) is a crystal antiparasitic that belongs to the avermectin family. It is one of the most common treatments used in Chile to control Caligus rogercresseyi in Atlantic salmon. However, the sea lice acquired resistance to EB when it is exposed at sublethal EB doses. The low solubility rate of EB and its degradation at the acidic pH in the fish digestive tract are the causes of the slow absorption of EB in the intestine. To protect EB from degradation and enhance its absorption, specific microencapsulation technologies must be developed. Amorphous Solid Dispersion techniques such as Spray Drying (SD) and Ionic Gelation (IG) seem adequate for this purpose. Recently, Soluplus® (SOL) has been used to increase the solubility rate of several drugs with similar characteristics than EB. In addition, alginate (ALG) is a widely used polymer in IG for biomedical applications. Regardless of the encapsulation technique, the quality of the obtained microparticles is evaluated with the following responses, yield (Y%), encapsulation efficiency (EE%) and loading capacity (LC%). In addition, it is important to know the percentage of EB released from the microparticles in gastric (GD%) and intestinal (ID%) digestions. In this work, we microencapsulated EB with SOL (EB-SD) and with ALG (EB-IG) using SD and IG, respectively. Quality microencapsulation responses and in vitro gastric and intestinal digestions at pH 3.35 and 7.8, respectively, were obtained. A central composite design was used to find the optimum microencapsulation variables (amount of EB, amount of polymer and feed flow). In each formulation, the behavior of these variables was predicted with statistical models. Then, the response surface methodology was used to find the best combination of the factors that allowed a lower EB release in gastric conditions, while permitting a major release at intestinal digestion. Two approaches were used to determine this. The desirability approach (DA) and multi-objective optimization (MOO) with multi-criteria decision making (MCDM). Both microencapsulation techniques allowed to maintain the integrity of EB in acid pH, given the small amount of EB released in gastric medium, while EB-IG microparticles showed greater EB release at intestinal digestion. For EB-SD, optimal conditions obtained with MOO plus MCDM yielded a good compromise among the microencapsulation responses. In addition, using these conditions, it is possible to reduce microparticles costs due to the reduction of 60% of BE regard the optimal BE proposed by (DA). For EB-GI, the optimization techniques used (DA and MOO) yielded solutions with different advantages and limitations. Applying DA costs can be reduced 21%, while Y, GD and ID showed 9.5%, 84.8% and 2.6% lower values than the best condition. In turn, MOO yielded better microencapsulation responses, but at a higher cost. Overall, EB-SD with operating conditions selected by MOO seems the best option, since a good compromise between costs and encapsulation responses was obtained.Keywords: microencapsulation, multiple decision-making criteria, multi-objective optimization, Soluplus®
Procedia PDF Downloads 122789 Study of Hot Press Molding Method of Biodegradable Composite, Polypropylene Reinforced Coconut Coir
Authors: Herman Ruswan Suwarman, Ahmad Rivai, Mochamad Saidiman, Kuncoro Diharjo, Dody Ariawan
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The use of biodegradable composite to solve ecological and environmental problems has currently risen as a trend. With the increasing use of biodegradable composite comes an increasing need to fabricate it properly. Yet this understanding has remained a challenge for the design engineer. Therefore, this study aims to explore how to combine coconut coir as a reinforcing material and polypropylene (PP) as a biodegradable polymer matrix. By using Hotpress Molding, two methods were developed and compared. The difference between these two methods is not only the step of fabrication but also the raw material. The first method involved a PP sheet and the second used PP pellets directly. Based on the results, it can be concluded that PP pellets yield better results, where the composite was produced in a shorter time, with an evenly distributed coconut coir and a smaller number of voids.Keywords: biodegradable, coconut coir, hot press molding, polypropylene
Procedia PDF Downloads 139788 Amine Hardeners with Carbon Nanotubes Dispersing Ability for Epoxy Coating Systems
Authors: Szymon Kugler, Krzysztof Kowalczyk, Tadeusz Spychaj
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An addition of carbon nanotubes (CNT) can simultaneously improve many features of epoxy coatings, i.e. electrical, mechanical, functional and thermal. Unfortunately, this nanofiller negatively affects visual properties of the coatings, such as transparency and gloss. The main reason for the low visual performance of CNT-modified epoxy coatings is the lack of compatibility between CNT and popular amine curing agents, although epoxy resins based on bisphenol A are indisputable good CNT dispersants. This is a serious obstacle in utilization of the coatings in advanced applications, demanding both high transparency and electrical conductivity. The aim of performed investigations was to find amine curing agents exhibiting affinity for CNT, and ensuring good performance of epoxy coatings with them. Commercially available CNT was dispersed in epoxy resin, as well as in different aliphatic, cycloaliphatic and aromatic amines, using one of two dispergation methods: ultrasonic or mechanical. The CNT dispersions were subsequently used in the preparation of epoxy coating compositions and coatings on a transparent substrate. It was found that amine derivative of bio-based cardanol, as well as modified o-tolylbiguanide exhibit significant CNT, dispersing properties, resulting in improved transparent/electroconductive performance of epoxy coatings. In one of prepared coating systems just 0.025 wt.% (250 ppm) of CNT was enough to obtain coatings with semi conductive properties, 83% of transparency as well as perfect chemical resistance to methyl-ethyl ketone and improved thermal stability. Additionally, a theory of the influence of amine chemical structure on CNT dispersing properties was proposed.Keywords: bio-based cardanol, carbon nanotubes, epoxy coatings, tolylbiguanide
Procedia PDF Downloads 202787 Enhanced Thermal Properties of Rigid PVC Foams Using Fly Ash
Authors: Nidal H. Abu-Zahra, Parisa Khoshnoud, Murtatha Jamel, Subhashini Gunashekar
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PVC foam-fly ash composites (PVC-FA) are characterized for their structural, morphological, mechanical and thermal properties. The tensile strength of the composites increased modestly with higher fly ash loading, while there was a significant increase in the elastic modulus for the same composites. On the other hand, a decrease in elongation at UTS was observed upon increasing fly ash content due to increased rigidity of the composites. Similarly, the flexural modulus increased as the fly ash loading increased, where the composites containing 25 phr fly ash showed the highest flexural strength. Thermal properties of PVC-fly ash composites were determined by Thermo Gravimetric Analysis (TGA). The micro structural properties were studied by Scanning Electron Microscopy (SEM). SEM results confirm that fly ash particles were mechanically interlocked in PVC matrix with good inter facial interaction with the matrix. Particle agglomeration and debonding was observed in samples containing higher amounts of fly ash.Keywords: PVC foam, polyvinyl chloride, rigid PVC, fly ash composites, polymer composites
Procedia PDF Downloads 381786 Characterization of Volatile Compounds in Meat Lamb Fed in Different Algeria Pasture
Authors: Nabila Berrighi, Kaddour Bouderoua, Maria Khossif, Gema Nieto, Gaspar Ros
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Ruminant meat is an important source of nutrients and is also of high sensory value. However, the importance and nature of these characteristics depend on ruminant nutrition. The objective of this study is to assess the effect of two Algerian feeding systems applied in the steppic rearing area of Djelfa and in the highlands one of Tiaret on the growth performance of lambs and on their meat quality, especially on their aroma compounds of meat. At the beginning of the experiment, lambs had an average body weight of 34.04 kg, and 35.40 kg for the group reared at Highland (0% concentrate) and Steppe (30% concentrate), respectively. The incorporation of the concentrated feed in Steppe had a significant effect on slaughter weight compared to lambs fed only on pasture (Highland) (49.72 Kg vs. 42.06 Kg, P<0.05). Beyond the first month, animals from the Steppe one showed better weight gains compared to those from Highland (14.32Kg vs. 8.02 Kg, respectively, P<0,05). After slaughter, samples from the Longissimus thoracis were removed and analyzed. The results point to significant differences in the amounts of many of the predominant volatile compounds between both groups (p<0.05), such as Hexanal, 2-methyl-3-furanthiol and nonanal (8.92 μg/kg vs. 4.57 μg/kg), (8.88 μg/kg vs. 7.45 μg/kg) and (2.09 μ/kg vs. 1.02 μg/kg) associated with smells of green, boiling meat and orange fruit, respectively. These compounds, measured by olfactometry, derived from the oxidation of lipids and appear to be responsible for the characteristic flavor of lamb meat in the steppe compared to that generated by meat from animals from the Highland pastures. The Algerian Steppe ecosystem is very interesting for outdoor sheep breeding, which allows to obtain attractive sensory quality and in the production of typical lamb meat that can be considered as a label.Keywords: falvour, growth performance, lamb meat, steppe pasture
Procedia PDF Downloads 91785 Identification and Characterization of Inhibitors of Epoxide Hydrolase from Trichoderma reesei
Authors: Gabriel S. De Oliveira, Patricia P. Adriani, Christophe Moriseau, Bruce D. Hammock, Felipe S. Chambergo
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Epoxide hydrolases (EHs) are enzymes that are present in all living organisms and catalyze the hydrolysis of epoxides to the corresponding vicinal diols. EHs have high biotechnological interest for the drug design and chemistry transformation for industries. In this study, we describe the identification of substrates and inhibitors of epoxide hydrolase enzyme from the filamentous fungus Trichoderma reesei (TrEH), and these inhibitors showed the fungal growth inhibitory activity. We have used the cloned enzyme and expressed in E. coli to develop the screening in the library of fluorescent substrates with the objective of finding the best substrate to be used in the identification of good inhibitors for the enzyme TrEH. The substrate (3-phenyloxiranyl)-acetic acid cyano-(6-methoxy-naphthalen-2-yl)-methyl ester showed the highest specific activity and was chosen for the next steps of the study. The inhibitors screening was performed in the library with more than three thousand molecules and we could identify the 6 best inhibitors. The IC50 of these molecules were determined in nM and all the best inhibitors have urea or amide in their structure, because It has been recognized that these groups fit well in the hydrolase catalytic pocket of the epoxide hydrolases. Then the growth of T. reesei in PDA medium containing these TrEH inhibitors was tested, and fungal growth inhibition activity was demonstrated with more than 60% of inhibition of fungus growth in the assay with the TrEH inhibitor with the lowest IC50. Understanding how this EH enzyme from T. reesei responds to inhibitors may contribute for the study of fungal metabolism and drug design against pathogenic fungi.Keywords: epoxide hydrolases, fungal growth inhibition, inhibitor, Trichoderma reesei
Procedia PDF Downloads 194784 Characterization of Enhanced Thermostable Polyhydroxyalkanoates
Authors: Ahmad Idi
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The biosynthesis and properties of polyhydroxyalkanoate (PHA) are determined by the bacterial strain and the culture condition. Hence this study elucidates the structure and properties of PHA produced by a newly isolated strain of photosynthetic bacterium, Rhodobacter sphaeroides ADZ101 grown under the optimized culture condition. The properties of the accumulated PHA were determined via FTIR, NMR, TGA, and GCMS analyses. The results showed that acetate and ammonia chloride had the highest PHA accumulation with a ratio of 32.5 mM at neutral pH. The structural analyses showed that the polymer comprises both short and medium-chain length monomers ranging from C5, C13, C14, and C18, as well as the presence of novel PHA monomers. The thermal analysis revealed that the maximum temperature of decomposition occurred at 395°C and 454°C, indicating two major decomposition reactions. Thus this bacterial strain, optimized culture condition, and the abundance of novel monomers enhanced the thermostability of the accumulated PHA.Keywords: bioplastic polyhydroxyalkanoates Rhodobacter sphaeroides ADZ101 thermostable PHA
Procedia PDF Downloads 136783 An Approach for Thermal Resistance Prediction of Plain Socks in Wet State
Authors: Tariq Mansoor, Lubos Hes, Vladimir Bajzik
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Socks comfort has great significance in our daily life. This significance even increased when we have undergone a work of low or high activity. It causes the sweating of our body with different rates. In this study, plain socks with differential fibre composition were wetted to saturated level. Then after successive intervals of conditioning, these socks are characterized by thermal resistance in dry and wet states. Theoretical thermal resistance is predicted by using combined filling coefficients and thermal conductivity of wet polymers instead of dry polymer (fibre) in different models. By this modification, different mathematical models could predict thermal resistance at different moisture levels. Furthermore, predicted thermal resistance by different models has reasonable correlation range between (0.84 -0.98) with experimental results in both dry (lab conditions moisture) and wet states. "This work is supported by Technical University of Liberec under SGC-2019. Project number is 21314".Keywords: thermal resistance, mathematical model, plain socks, moisture loss rate
Procedia PDF Downloads 188782 Development of a New Polymeric Material with Controlled Surface Micro-Morphology Aimed for Biosensors Applications
Authors: Elham Farahmand, Fatimah Ibrahim, Samira Hosseini, Ivan Djordjevic, Leo. H. Koole
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Compositions of different molar ratios of polymethylmethacrylate-co-methacrylic acid (PMMA-co-MAA) were synthesized via free- radical polymerization. Polymer coated surfaces have been produced on silicon wafers. Coated samples were analyzed by atomic force microscopy (AFM). The results have shown that the roughness of the surfaces have increased by increasing the molar ratio of monomer methacrylic acid (MAA). This study reveals that the gradual increase in surface roughness is due to the fact that carboxylic functional groups have been generated by MAA segments. Such surfaces can be desirable platforms for fabrication of the biosensors for detection of the viruses and diseases.Keywords: polymethylmethacrylate-co-methacrylic acid (PMMA-co-MAA), polymeric material, atomic force microscopy, roughness, carboxylic functional groups
Procedia PDF Downloads 585781 Microfluidic Synthesis of Chlorophyll Extraction–Loaded PCL Composite Microparticles Developed as Health Food
Authors: Ching-Ju Hsiao, Mao-Chen Huang, Pei-Fan Chen, Ruo-Yun Chung, Jiun-Hua Chou, Chih-Hui Yang, Keng-Shiang Huang, Jei-Fu Shaw
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Chlorophyll has many benefits for human body. It is known to improve the health of the circulatory, digestive, immune and detoxification systems of the body. However, Chl can’t be preserved at the environment of high temperature and light exposure for a long time due to it is chemical structure is easily degradable. This characteristic causes that human body is difficult to absorb Chl effective components. In order to solve this problem, we utilize polycaprolactone (PCL) polymer encapsulation technology to increase the stability of Chl. In particular, we also established a microfluidic platform provide the control of composite beads diameter. The new composite beads is potential to be a health food. Result show that Chl effective components via the microfludic platform can be encapsulated effectively and still preserve its effective components.Keywords: chlorophyll, PCL, PVA, microfluidic
Procedia PDF Downloads 543780 The Effects of Extraction Methods on Fat Content and Fatty Acid Profiles of Marine Fish Species
Authors: Yesim Özogul, Fethiye Takadaş, Mustafa Durmus, Yılmaz Ucar, Ali Rıza Köşker, Gulsun Özyurt, Fatih Özogul
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It has been well documented that polyunsaturated fatty acids (PUFAs), especially eicosapentaenoic acid (EPA) and docosahexaenoic acid (DHA) have beneficial effects on health, regarding prevention of cardiovascular diseases, cancer and autoimmune disorders, development the brain and retina and treatment of major depressive disorder etc. Thus, an adequate intake of omega PUFA is essential and generally marine fish are the richest sources of PUFA in human diet. Thus, this study was conducted to evaluate the efficiency of different extraction methods (Bligh and Dyer, soxhlet, microwave and ultrasonics) on the fat content and fatty acid profiles of marine fish species (Mullus babatus, Upeneus moluccensis, Mullus surmuletus, Anguilla anguilla, Pagellus erythrinus and Saurida undosquamis). Fish species were caught by trawl in Mediterranean Sea and immediately iced. After that, fish were transported to laboratory in ice and stored at -18oC in a freezer until the day of analyses. After extracting lipid from fish by different methods, lipid samples were converted to their constituent fatty acid methyl esters. The fatty acid composition was analysed by a GC Clarus 500 with an autosampler (Perkin Elmer, Shelton, CT, USA) equipped with a flame ionization detector and a fused silica capillary SGE column (30 m x 0.32 mm ID x 0.25 mm BP20 0.25 UM, USA). The results showed that there were significant differences (P < 0.05) in fatty acids of all species and also extraction methods affected fat contents and fatty acid profiles of fish species.Keywords: extraction methods, fatty acids, marine fish, PUFA
Procedia PDF Downloads 260779 Integration of Technology into Nursing Education: A Collaboration between College of Nursing and University Research Center
Authors: Lori Lioce, Gary Maddux, Norven Goddard, Ishella Fogle, Bernard Schroer
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This paper presents the integration of technologies into nursing education. The collaborative effort includes the College of Nursing (CoN) at the University of Alabama in Huntsville (UAH) and the UAH Systems Management and Production Center (SMAP). The faculty at the CoN conducts needs assessments to identify education and training requirements. A team of CoN faculty and SMAP engineers then prioritize these requirements and establish improvement/development teams. The development teams consist of nurses to evaluate the models and to provide feedback and of undergraduate engineering students and their senior staff mentors from SMAP. The SMAP engineering staff develops and creates the physical models using 3D printing, silicone molds and specialized molding mixtures and techniques. The collaboration has focused on developing teaching and training, or clinical, simulators. In addition, the onset of the Covid-19 pandemic has intensified this relationship, as 3D modeling shifted to supplied personal protection equipment (PPE) to local health care providers. A secondary collaboration has been introducing students to clinical benchmarking through the UAH Center for Management and Economic Research. As a result of these successful collaborations the Model Exchange & Development of Nursing & Engineering Technology (MEDNET) has been established. MEDNET seeks to extend and expand the linkage between engineering and nursing to K-12 schools, technical schools and medical facilities in the region to the resources available from the CoN and SMAP. As an example, stereolithography (STL) files of the 3D printed models, along with the specifications to fabricate models, are available on the MEDNET website. Ten 3D printed models have been developed and are currently in use by the CoN. The following additional training simulators are currently under development:1) suture pads, 2) gelatin wound models and 3) printed wound tattoos. Specification sheets have been written for these simulations that describe the use, fabrication procedures and parts list. These specifications are available for viewing and download on MEDNET. Included in this paper are 1) descriptions of CoN, SMAP and MEDNET, 2) collaborative process used in product improvement/development, 3) 3D printed models of training and teaching simulators, 4) training simulators under development with specification sheets, 5) family care practice benchmarking, 6) integrating the simulators into the nursing curriculum, 7) utilizing MEDNET as a pandemic response, and 8) conclusions and lessons learned.Keywords: 3D printing, nursing education, simulation, trainers
Procedia PDF Downloads 118778 Multi-Objective Optimization of Wear Parameters of Tube Like Clay Mineral Filled Thermoplastic Polymer Using Response Surface Methodology
Authors: Vasu Velagapudi, G. Suresh
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PTFE/HNTs nanocomposites are fabricated with 4%, 6%, and 8% by weight fraction, and the optimization study of wear parameters are performed using response surface methodology (RSM). The experiments are carried out on a pin on disc (POD) wear tester under different operating parameters planned according to Taguchi L27 orthogonal array. The input factors considered are wt% HNTs addition, sliding velocity, load, and distance with three levels for each factor. From ANOVA: The factors load, speed and distance and their interactions have a significant effect on COF. Also for SWR, composition factor and interaction of load and speed are observed to be significant ( < 0.05) Optimum input parameters corresponding to desirability 1 are found to be: COF (0.11) and SWR (17.5)×10⁻⁶ (mm3/N-m) at 6.34 wt% of composition, 5N of load, 2 km of distance and 1 m/sec of velocity.Keywords: PTFE/HNT, nanocomposites, response surface methodology (RSM), specific wear rate
Procedia PDF Downloads 392777 Fast Detection of Local Fiber Shifts by X-Ray Scattering
Authors: Peter Modregger, Özgül Öztürk
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Glass fabric reinforced thermoplastic (GFRT) are composite materials, which combine low weight and resilient mechanical properties rendering them especially suitable for automobile construction. However, defects in the glass fabric as well as in the polymer matrix can occur during manufacturing, which may compromise component lifetime or even safety. One type of these defects is local fiber shifts, which can be difficult to detect. Recently, we have experimentally demonstrated the reliable detection of local fiber shifts by X-ray scattering based on the edge-illumination (EI) principle. EI constitutes a novel X-ray imaging technique that utilizes two slit masks, one in front of the sample and one in front of the detector, in order to simultaneously provide absorption, phase, and scattering contrast. The principle of contrast formation is as follows. The incident X-ray beam is split into smaller beamlets by the sample mask, resulting in small beamlets. These are distorted by the interaction with the sample, and the distortions are scaled up by the detector masks, rendering them visible to a pixelated detector. In the experiment, the sample mask is laterally scanned, resulting in Gaussian-like intensity distributions in each pixel. The area under the curves represents absorption, the peak offset refraction, and the width of the curve represents the scattering occurring in the sample. Here, scattering is caused by the numerous glass fiber/polymer matrix interfaces. In our recent publication, we have shown that the standard deviation of the absorption and scattering values over a selected field of view can be used to distinguish between intact samples and samples with local fiber shift defects. The quantification of defect detection performance was done by using p-values (p=0.002 for absorption and p=0.009 for scattering) and contrast-to-noise ratios (CNR=3.0 for absorption and CNR=2.1 for scattering) between the two groups of samples. This was further improved for the scattering contrast to p=0.0004 and CNR=4.2 by utilizing a harmonic decomposition analysis of the images. Thus, we concluded that local fiber shifts can be reliably detected by the X-ray scattering contrasts provided by EI. However, a potential application in, for example, production monitoring requires fast data acquisition times. For the results above, the scanning of the sample masks was performed over 50 individual steps, which resulted in long total scan times. In this paper, we will demonstrate that reliable detection of local fiber shift defects is also possible by using single images, which implies a speed up of total scan time by a factor of 50. Additional performance improvements will also be discussed, which opens the possibility for real-time acquisition. This contributes a vital step for the translation of EI to industrial applications for a wide variety of materials consisting of numerous interfaces on the micrometer scale.Keywords: defects in composites, X-ray scattering, local fiber shifts, X-ray edge Illumination
Procedia PDF Downloads 57776 Halogenated Methoxy- and Methyl-benzoic Acids: Joint Experimental and DFT Study For Molecular Structure, Vibrational Analysis, and Other Molecular Properties
Authors: Boda Sreenivas, Lyathakula Ravindranath, Kanugula Srishailam, Byru Venkatram Reddy
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Extensive research into the optimized structure and molecular properties of 3-Flouro-2-methylbenzoicacid(FMB), 3-Chloro-2-methoxybenzoicacid (CMB), and 3-Bromo-2-methylbenzoicacid (BMB) was carried out using FT-IR, FT-Raman and UV-Visible spectra, as well as theoretically using the DFT approach with B3LYPfunctional in conjunction with 6-311++G(d,p) basis set. The optimized structure was determined by evaluating torsional scans about free rotation bonds. Structure parameters, harmonic vibrational frequencies, potential energy distribution(PED), and infrared and Raman intensities were computed. The computational results from the DFT approach, such asFT-IR, FT-Raman, and UV-Visible spectra, were compared with the experimental results and found good agreement. Observed and calculated frequencies agreed with an rms error of 8.42, 6.60, and 6.95 cm-1 for FMB, CMB, and BMB, respectively. Unambiguous vibrational assignments were made for all fundamentals using PED and eigenvectors. The electronic HOMO-LUMO, H-bonding, and strong conjugative interactions across different molecular entities are discussed using experimental and simulated Ultraviolet-Visible spectra. The title molecules' molecular properties such as dipole moment, mean polarizability, and first-order hyperpolarizability, were calculated to study their non-linear optical (NLO) behavior. The chemical reactivity descriptors and mapped electrostatic surface potential (MESP) were also evaluated. Natural bond orbital (NBO) analysis was used to examine the stability of molecules resulting from hyperconjugative interactions and charge delocalization.Keywords: ftir/raman spectra, DFT, NLO, homo-lumo, NBO, halogenated benzoic acids
Procedia PDF Downloads 70775 Evaluation of the Effect of Magnetic Field on Fibroblast Attachment in Contact with PHB/Iron Oxide Nanocomposite
Authors: Shokooh Moghadam, Mohammad Taghi Khorasani, Sajjad Seifi Mofarah, M. Daliri
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Through the recent two decades, the use of magnetic-property materials with the aim of target cell’s separation and eventually cancer treatment has incredibly increased. Numerous factors can alter the efficacy of this method on curing. In this project, the effect of magnetic field on adhesion of PDL and L929 cells on nanocomposite of iron oxide/PHB with different density of iron oxides (1%, 2.5%, 5%) has been studied. The nanocamposite mentioned includes a polymeric film of poly hydroxyl butyrate and γ-Fe2O3 particles with the average size of 25 nanometer dispersed in it and during this process, poly vinyl alcohol with 98% hydrolyzed and 78000 molecular weight was used as an emulsion to achieve uniform distribution. In order to get the homogenous film, the solution of PHB and iron oxide nanoparticles were put in a dry freezer and in liquid nitrogen, which resulted in a uniform porous scaffold and for removing porosities a 100◦C press was used. After the synthesis of a desirable nanocomposite film, many different tests were performed, First, the particles size and their distribution in the film were evaluated by transmission electron microscopy (TEM) and even FTIR analysis and DMTA test were run in order to observe and accredit the chemical connections and mechanical properties of nanocomposites respectively. By comparing the graphs of case and control samples, it was established that adding nano particles caused an increase in crystallization temperature and the more density of γ-Fe2O3 lead to more Tg (glass temperature). Furthermore, its dispersion range and dumping property of samples were raised up. Moreover, the toxicity, morphologic changes and adhesion of fibroblast and cancer cells were evaluated by a variety of tests. All samples were grown in different density and in contact with cells for 24 and 48 hours within the magnetic fields of 2×10^-3 Tesla. After 48 hours, the samples were photographed with an optic and SEM and no sign of toxicity was traced. The number of cancer cells in the case of sample group was fairly more than the control group. However, there are many gaps and unclear aspects to use magnetic field and their effects in cancer and all diseases treatments yet to be discovered, not to neglect that there have been prominent step on this way in these recent years and we hope this project can be at least a minimum movement in this issue.Keywords: nanocomposite, cell attachment, magnetic field, cytotoxicity
Procedia PDF Downloads 251774 Nonlinear Modeling of the PEMFC Based on NNARX Approach
Authors: Shan-Jen Cheng, Te-Jen Chang, Kuang-Hsiung Tan, Shou-Ling Kuo
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Polymer Electrolyte Membrane Fuel Cell (PEMFC) is such a time-vary nonlinear dynamic system. The traditional linear modeling approach is hard to estimate structure correctly of PEMFC system. From this reason, this paper presents a nonlinear modeling of the PEMFC using Neural Network Auto-regressive model with eXogenous inputs (NNARX) approach. The multilayer perception (MLP) network is applied to evaluate the structure of the NNARX model of PEMFC. The validity and accuracy of NNARX model are tested by one step ahead relating output voltage to input current from measured experimental of PEMFC. The results show that the obtained nonlinear NNARX model can efficiently approximate the dynamic mode of the PEMFC and model output and system measured output consistently.Keywords: PEMFC, neural network, nonlinear modeling, NNARX
Procedia PDF Downloads 372773 Quantification of Hydrogen Sulfide and Methyl Mercaptan in Air Samples from a Waste Management Facilities
Authors: R. F. Vieira, S. A. Figueiredo, O. M. Freitas, V. F. Domingues, C. Delerue-Matos
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The presence of sulphur compounds like hydrogen sulphide and mercaptans is one of the reasons for waste-water treatment and waste management being associated with odour emissions. In this context having a quantifying method for these compounds helps in the optimization of treatment with the goal of their elimination, namely biofiltration processes. The aim of this study was the development of a method for quantification of odorous gases in waste treatment plants air samples. A method based on head space solid phase microextraction (HS-SPME) coupled with gas chromatography - flame photometric detector (GC-FPD) was used to analyse H2S and Metil Mercaptan (MM). The extraction was carried out with a 75-μm Carboxen-polydimethylsiloxane fiber coating at 22 ºC for 20 min, and analysed by a GC 2010 Plus A from Shimadzu with a sulphur filter detector: splitless mode (0.3 min), the column temperature program was from 60 ºC, increased by 15 ºC/min to 100 ºC (2 min). The injector temperature was held at 250 ºC, and the detector at 260 ºC. For calibration curve a gas diluter equipment (digital Hovagas G2 - Multi Component Gas Mixer) was used to do the standards. This unit had two input connections, one for a stream of the dilute gas and another for a stream of nitrogen and an output connected to a glass bulb. A 40 ppm H2S and a 50 ppm MM cylinders were used. The equipment was programmed to the selected concentration, and it automatically carried out the dilution to the glass bulb. The mixture was left flowing through the glass bulb for 5 min and then the extremities were closed. This method allowed the calibration between 1-20 ppm for H2S and 0.02-0.1 ppm and 1-3.5 ppm for MM. Several quantifications of air samples from inlet and outlet of a biofilter operating in a waste management facility in the north of Portugal allowed the evaluation the biofilters performance.Keywords: biofiltration, hydrogen sulphide, mercaptans, quantification
Procedia PDF Downloads 469772 Fracture Mechanics Modeling of a Shear-Cracked RC Beams Shear-Strengthened with FRP Sheets
Authors: Shahriar Shahbazpanahi, Alaleh Kamgar
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So far, the conventional experimental and theoretical analysis in fracture mechanics have been applied to study concrete flexural- cracked beams, which are strengthened using fiber reinforced polymer (FRP) composite sheets. However, there is still little knowledge about the shear capacity of a side face FRP- strengthened shear-cracked beam. A numerical analysis is herein presented to model the fracture mechanics of a four-point RC beam, with two inclined initial notch on the supports, which is strengthened with side face FRP sheets. In the present study, the shear crack is forced to conduct by using an initial notch in supports. The ABAQUS software is used to model crack propagation by conventional cohesive elements. It is observed that the FRP sheets play important roles in preventing the propagation of shear cracks.Keywords: crack, FRP, shear, strengthening
Procedia PDF Downloads 545771 Controlled Synthesis of Pt₃Sn-SnOx/C Electrocatalysts for Polymer Electrolyte Membrane Fuel Cells
Authors: Dorottya Guban, Irina Borbath, Istvan Bakos, Peter Nemeth, Andras Tompos
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One of the greatest challenges of the implementation of polymer electrolyte membrane fuel cells (PEMFCs) is to find active and durable electrocatalysts. The cell performance is always limited by the oxygen reduction reaction (ORR) on the cathode since it is at least 6 orders of magnitude slower than the hydrogen oxidation on the anode. Therefore high loading of Pt is required. Catalyst corrosion is also more significant on the cathode, especially in case of mobile applications, where rapid changes of loading have to be tolerated. Pt-Sn bulk alloys and SnO2-decorated Pt3Sn nanostructures are among the most studied bimetallic systems for fuel cell applications. Exclusive formation of supported Sn-Pt alloy phases with different Pt/Sn ratios can be achieved by using controlled surface reactions (CSRs) between hydrogen adsorbed on Pt sites and tetraethyl tin. In this contribution our results for commercial and a home-made 20 wt.% Pt/C catalysts modified by tin anchoring via CSRs are presented. The parent Pt/C catalysts were synthesized by modified NaBH4-assisted ethylene-glycol reduction method using ethanol as a solvent, which resulted either in dispersed and highly stable Pt nanoparticles or evenly distributed raspberry-like agglomerates according to the chosen synthesis parameters. The 20 wt.% Pt/C catalysts prepared that way showed improved electrocatalytic performance in the ORR and stability in comparison to the commercial 20 wt.% Pt/C catalysts. Then, in order to obtain Sn-Pt/C catalysts with Pt/Sn= 3 ratio, the Pt/C catalysts were modified with tetraethyl tin (SnEt4) using three and five consecutive tin anchoring periods. According to in situ XPS studies in case of catalysts with highly dispersed Pt nanoparticles, pre-treatment in hydrogen even at 170°C resulted in complete reduction of the ionic tin to Sn0. No evidence of the presence of SnO2 phase was found by means of the XRD and EDS analysis. These results demonstrate that the method of CSRs is a powerful tool to create Pt-Sn bimetallic nanoparticles exclusively, without tin deposition onto the carbon support. On the contrary, the XPS results revealed that the tin-modified catalysts with raspberry-like Pt agglomerates always contained a fraction of non-reducible tin oxide. At the same time, they showed increased activity and long-term stability in the ORR than Pt/C, which was assigned to the presence of SnO2 in close proximity/contact with Pt-Sn alloy phase. It has been demonstrated that the content and dispersion of the fcc Pt3Sn phase within the electrocatalysts can be controlled by tuning the reaction conditions of CSRs. The bimetallic catalysts displayed an outstanding performance in the ORR. The preparation of a highly dispersed 20Pt/C catalyst permits to decrease the Pt content without relevant decline in the electrocatalytic performance of the catalysts.Keywords: anode catalyst, cathode catalyst, controlled surface reactions, oxygen reduction reaction, PtSn/C electrocatalyst
Procedia PDF Downloads 224770 An Approach for the Capture of Carbon Dioxide via Polymerized Ionic Liquids
Authors: Ghassan Mohammad Alalawi, Abobakr Khidir Ziyada, Abdulmajeed Khan
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A potential alternative or next-generation CO₂-selective separation medium that has lately been suggested is ionic liquids (ILs). It is more facile to "tune" the solubility and selectivity of CO₂ in ILs compared to organic solvents via modification of the cation and/or anion structures. Compared to ionic liquids at ambient temperature, polymerized ionic liquids exhibited increased CO₂ sorption capacities and accelerated sorption/desorption rates. This research aims to investigate the correlation between the CO₂ sorption rate and capacity of poly ionic liquids (pILs) and the chemical structure of these substances. The dependency of sorption on the ion conductivity of the pILs' cations and anions is one of the theories we offered to explain the attraction between CO₂ and pILs. This assumption was supported by the Monte Carlo molecular dynamics simulations results, which demonstrated that CO₂ molecules are localized around both cations and anions and that their sorption depends on the cations' and anions' ion conductivities. Polymerized ionic liquids are synthesized to investigate the impact of substituent alkyl chain length, cation, and anion on CO₂ sorption rate and capacity. Three stages are involved in synthesizing the pILs under study: first, trialkyl amine and vinyl benzyl chloride are directly quaternized to obtain the required cation. Next, anion exchange is performed, and finally, the obtained IL is polymerized to form the desired product (pILs). The synthesized pILs' structures were confirmed using elemental analysis and NMR. The synthesized pILs are characterized by examining their structure topology, chloride content, density, and thermal stability using SEM, ion chromatography (using a Metrohm Model 761 Compact IC apparatus), ultrapycnometer, and TGA. As determined by the CO₂ sorption results using a magnetic suspension balance (MSB) apparatus, the sorption capacity of pILs is dependent on the cation and anion ion conductivities. The anion's size also influences the CO₂ sorption rate and capacity. It was discovered that adding water to pILs caused a dramatic, systematic enlargement of pILs resulting in a significant increase in their capacity to absorb CO₂ under identical conditions, contingent on the type of gas, gas flow, applied gas pressure, and water content of the pILs. Along with its capacity to increase surface area through expansion, water also possesses highly high ion conductivity for cations and anions, enhancing its ability to absorb CO₂.Keywords: polymerized ionic liquids, carbon dioxide, swelling, characterization
Procedia PDF Downloads 56769 Protective Potential of Hyperhalophilic Diatoms Extract Against Lead Induced Oxidative Stress in Rats and Human HepG2 and HEK293 Cells Line
Authors: Wassim Guermazi, Saoussan Boukhris, Neila Annabi Trabelsi, Tarek Rebai, Alya Sellami-Kamoun, Habib Ayadi
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This work investigates the protective effects of the microalga Halamphora sp. extract (H. Ext) as a natural product on lead-intoxicated liver and kidney human cells in vitro and in vivo on rats wistar. HepG2 cells line derived from human hepatocellular carcinoma and HEK293 cells line derived from human embryonic kidney were used for the in vitro study. The analysis of the fatty acids methyl esters of the extract was performed by a GC/MS. Four groups of rats, each of which was composed of six animals, were used for the in vivo experiment. The pretreatment of HepG2 and HEK293 cells line with the extract (100 µg mL-1) significantly (p < 0.05) protected against cytotoxicity induced by lead exposure. In vivo, the biochemical parameters in serum, namely malondialdehyde level (MDA), superoxide dismutase (SOD), catalase (CAT) and glutathione peroxidase (GPx) activities, were measured in supernatants of organ homogenates. H. Ext was found to be rich in fatty acids, essentially palmitic and palmitoleic accounting respectively 29.46% and 42.07% of total fatty acids. Both in vitro and in vivo, the co-treatment with H. Ext allowed the protection of the liver and kidney cells structure, as well as the significant preservation of normal antioxidant and biochemical parameters in rats. Halamphora extract rich in fatty acids has been proven to be effective in protection against Pb-induced toxicity.Keywords: microalga extract, human cells line, fatty acid, lead exposure, oxidative stress, rats
Procedia PDF Downloads 83768 Experimental Study on Bending and Torsional Strength of Bulk Molding Compound Seat Back Frame Part
Authors: Hee Yong Kang, Hyeon Ho Shin, Jung Cheol Yoo, Il Taek Lee, Sung Mo Yang
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Lightweight technology using composites is being developed for vehicle seat structures, and its design must meet the safety requirements. According to the Federal Motor Vehicle Safety Standard (FMVSS) 207 seating systems test procedure, the back moment load is applied to the seat back frame structure for the safety evaluation of the vehicle seat. The seat back frame using the composites is divided into three parts: upper part frame, and left- and right-side frame parts following the manufacturing process. When a rear moment load is applied to the seat back frame, the side frame receives the bending load and the torsional load at the same time. This results in the largest loaded strength. Therefore, strength test of the component unit is required. In this study, a component test method based on the FMVSS 207 seating systems test procedure was proposed for the strength analysis of bending load and torsional load of the automotive Bulk Molding Compound (BMC) Seat Back Side Frame. Moreover, strength evaluation according to the carbon band reinforcement was performed. The back-side frame parts of the seat that are applied to the test were manufactured through BMC that is composed of vinyl ester Matrix and short carbon fiber. Then, two kinds of reinforced and non-reinforced parts of carbon band were formed through a high-temperature compression molding process. In addition, the structure that is applied to the component test was constructed by referring to the FMVSS 207. Then, the bending load and the torsional load were applied through the displacement control to perform the strength test for four load conditions. The results of each test are shown through the load-displacement curves of the specimen. The failure strength of the parts caused by the reinforcement of the carbon band was analyzed. Additionally, the fracture characteristics of the parts for four strength tests were evaluated, and the weakness structure of the back-side frame of the seat structure was confirmed according to the test conditions. Through the bending and torsional strength test methods, we confirmed the strength and fracture characteristics of BMC Seat Back Side Frame according to the carbon band reinforcement. And we proposed a method of testing the part strength of a seat back frame for vehicles that can meet the FMVSS 207.Keywords: seat back frame, bending and torsional strength, BMC (Bulk Molding Compound), FMVSS 207 seating systems
Procedia PDF Downloads 203767 Processing of Flexible Dielectric Nanocomposites Using Nanocellulose and Recycled Alum Sludge for Wearable Technology Applications
Authors: D. Sun, L. Saw, A. Onyianta, D. O’Rourke, Z. Lu, C. See, C. Wilson, C. Popescu, M. Dorris
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With the rapid development of wearable technology (e.g., smartwatch, activity trackers and health monitor devices), flexible dielectric materials with environmental-friendly, low-cost and high-energy efficiency characteristics are in increasing demand. In this work, a flexible dielectric nanocomposite was processed by incorporating two components: cellulose nanofibrils and alum sludge in a polymer matrix. The two components were used in the reinforcement phase as well as for enhancing the dielectric properties; they were processed using waste materials that would otherwise be disposed to landfills. Alum sludge is a by-product of the water treatment process in which aluminum sulfate is prevalently used as the primary coagulant. According to the data from a project partner-Scottish Water: there are approximately 10k tons of alum sludge generated as a waste from the water treatment work to be landfilled every year in Scotland. The industry has been facing escalating financial and environmental pressure to develop more sustainable strategies to deal with alum sludge wastes. In the available literature, some work on reusing alum sludge has been reported (e.g., aluminum recovery or agriculture and land reclamation). However, little work can be found in applying it to processing energy materials (e.g., dielectrics) for enhanced energy density and efficiency. The alum sludge was collected directly from a water treatment plant of Scottish Water and heat-treated and refined before being used in preparing composites. Cellulose nanofibrils were derived from water hyacinth, an invasive aquatic weed that causes significant ecological issues in tropical regions. The harvested water hyacinth was dried and processed using a cost-effective method, including a chemical extraction followed by a homogenization process in order to extract cellulose nanofibrils. Biodegradable elastomer polydimethylsiloxane (PDMS) was used as the polymer matrix and the nanocomposites were processed by casting raw materials in Petri dishes. The processed composites were characterized using various methods, including scanning electron microscopy (SEM), rheological analysis, thermogravimetric and X-ray diffraction analysis. The SEM result showed that cellulose nanofibrils of approximately 20nm in diameter and 100nm in length were obtained and the alum sludge particles were of approximately 200um in diameters. The TGA/DSC analysis result showed that a weight loss of up to 48% can be seen in the raw material of alum sludge and its crystallization process has been started at approximately 800°C. This observation coincides with the XRD result. Other experiments also showed that the composites exhibit comprehensive mechanical and dielectric performances. This work depicts that it is a sustainable practice of reusing such waste materials in preparing flexible, lightweight and miniature dielectric materials for wearable technology applications.Keywords: cellulose, biodegradable, sustainable, alum sludge, nanocomposite, wearable technology, dielectric
Procedia PDF Downloads 80766 The Improved Biofuel Cell for Electrical Power Generation from Wastewaters
Authors: M. S. Kilic, S. Korkut, B. Hazer
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Newly synthesized Polypropylene-g-Polyethylene glycol polymer was first time used for a compartment-less enzymatic fuel cell. Working electrodes based on Polypropylene-g-Polyethylene glycol were operated as unmediated and mediated system (with ferrocene and gold/cobalt oxide nanoparticles). Glucose oxidase and bilirubin oxidase was selected as anodic and cathodic enzyme, respectively. Glucose was used as fuel in a single-compartment and membrane-less cell. Maximum power density was obtained as 0.65 nW cm-2, 65 nW cm-2, and 23500 nW cm-2 from the unmediated, ferrocene and gold/cobalt oxide modified polymeric film, respectively. Power density was calculated to be ~16000 nW cm-2 for undiluted wastewater sample with gold/cobalt oxide nanoparticles including system.Keywords: bilirubin oxidase, enzymatic fuel cell, glucose oxidase, nanoparticles
Procedia PDF Downloads 255765 Blade-Coating Deposition of Semiconducting Polymer Thin Films: Light-To-Heat Converters
Authors: M. Lehtihet, S. Rosado, C. Pradère, J. Leng
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Poly(3,4-ethylene dioxythiophene) polystyrene sulfonate (PEDOT: PSS), is a polymer mixture well-known for its semiconducting properties and is widely used in the coating industry for its visible transparency and high electronic conductivity (up to 4600 S/cm) as a transparent non-metallic electrode and in organic light-emitting diodes (OLED). It also possesses strong absorption properties in the Near Infra-Red (NIR) range (λ ranging between 900 nm to 2.5 µm). In the present work, we take advantage of this absorption to explore its potential use as a transparent light-to-heat converter. PEDOT: PSS aqueous dispersions are deposited onto a glass substrate using a blade-coating technique in order to produce uniform coatings with controlled thicknesses ranging in ≈ 400 nm to 2 µm. Blade-coating technique allows us good control of the deposit thickness and uniformity by the tuning of several experimental conditions (blade velocity, evaporation rate, temperature, etc…). This liquid coating technique is a well-known, non-expensive technique to realize thin film coatings on various substrates. For coatings on glass substrates destined to solar insulation applications, the ideal coating would be made of a material able to transmit all the visible range while reflecting the NIR range perfectly, but materials possessing similar properties still have unsatisfactory opacity in the visible too (for example, titanium dioxide nanoparticles). NIR absorbing thin films is a more realistic alternative for such an application. Under solar illumination, PEDOT: PSS thin films heat up due to absorption of NIR light and thus act as planar heaters while maintaining good transparency in the visible range. Whereas they screen some NIR radiation, they also generate heat which is then conducted into the substrate that re-emits this energy by thermal emission in every direction. In order to quantify the heating power of these coatings, a sample (coating on glass) is placed in a black enclosure and illuminated with a solar simulator, a lamp emitting a calibrated radiation very similar to the solar spectrum. The temperature of the rear face of the substrate is measured in real-time using thermocouples and a black-painted Peltier sensor measures the total entering flux (sum of transmitted and re-emitted fluxes). The heating power density of the thin films is estimated from a model of the thin film/glass substrate describing the system, and we estimate the Solar Heat Gain Coefficient (SHGC) to quantify the light-to-heat conversion efficiency of such systems. Eventually, the effect of additives such as dimethyl sulfoxide (DMSO) or optical scatterers (particles) on the performances are also studied, as the first one can alter the IR absorption properties of PEDOT: PSS drastically and the second one can increase the apparent optical path of light within the thin film material.Keywords: PEDOT: PSS, blade-coating, heat, thin-film, Solar spectrum
Procedia PDF Downloads 154764 Evaluation of the Efficiency of Nanomaterials in the Consolidation of Limestone
Authors: Mohamed Saad Gad Elzoghby
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Nanomaterials are widely used nowadays for the consolidation of degraded archaeological limestone. It’s one of the most predominant stones in monumental buildings and statuary works. It is exposed to different weathering processes that cause degradation and the presence of deterioration pattern as cracks, fissures, and granular disintegration. Nanomaterials have been applied to limestone consolidation. Among these nanomaterials are nanolimes, i.e., dispersions of lime nanoparticles in alcohols, and nano-silica, i.e., dispersions of silica nanoparticles in water, promising consolidating products for limestone. It was investigated and applied to overcome the disadvantages of traditional consolidation materials such as lime water, water glass, and paraliod. So, researchers investigated and tested the effectiveness of nanomaterials as consolidation materials for limestone. The present study includes an evaluation of some nanomaterials in consolidation limestone stone in comparison with traditional consolidants. These consolidation materials are nano calcium hydroxide nanolime, and nanosilica. The latter is known commercially as Nano Estel and the former Known as Nanorestore compared to traditional consolidants Wacker OH (ethyl silicate) and Paraloid B72 (a copolymer of ethyl methacrylate and methyl acrylate). The study evaluated the consolidation effectiveness of nanomaterials and traditional consolidants by using followed methods, characterization of physical properties of stone, scanning electron microscopy (SEM), X-ray diffractometry, Fourier transforms infrared spectroscopy, and mechanical properties. The study confirmed that nanomaterials were better in the distribution and encapsulation of calcite grains in limestone, and traditional materials were better in improving the physical properties of limestone. It demonstrated that good results could be achieved through mixtures of nanomaterials and traditional consolidants.Keywords: nanomaterials, limestone, consolidation, evaluation, weathering, nanolime, nanosilica, scanning electron microscope
Procedia PDF Downloads 75763 Numerical Simulation of Structural Behavior of NSM CFRP Strengthened RC Beams Using Finite Element Analysis
Authors: Faruk Ortes, Baris Sayin, Tarik Serhat Bozkurt, Cemil Akcay
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The technique using near-surface mounted (NSM) carbon fiber-reinforced polymer (CFRP) composites has proved to be an reliable strengthening technique. However, the effects of different parameters for the use of NSM CFRP are not fully developed yet. This study focuses on the development of a numerical modeling that can predict the behavior of reinforced concrete (RC) beams strengthened with NSM FRP rods exposed to bending loading and the efficiency of various parameters such as CFRP rod size and filling material type are evaluated by using prepared models. For this purpose, three different models are developed and implemented in the ANSYS® software using Finite Element Analysis (FEA). The numerical results indicate that CFRP rod size and filling material type are significant factors in the behavior of the analyzed RC beams.Keywords: numerical model, FEA, RC beam, NSM technique, CFRP rod, filling material
Procedia PDF Downloads 590762 Identification of Peroxisome Proliferator-Activated Receptors α/γ Dual Agonists for Treatment of Metabolic Disorders, Insilico Screening, and Molecular Dynamics Simulation
Authors: Virendra Nath, Vipin Kumar
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Background: TypeII Diabetes mellitus is a foremost health problem worldwide, predisposing to increased mortality and morbidity. Undesirable effects of the current medications have prompted the researcher to develop more potential drug(s) against the disease. The peroxisome proliferator-activated receptors (PPARs) are members of the nuclear receptors family and take part in a vital role in the regulation of metabolic equilibrium. They can induce or repress genes associated with adipogenesis, lipid, and glucose metabolism. Aims: Investigation of PPARα/γ agonistic hits were screened by hierarchical virtual screening followed by molecular dynamics simulation and knowledge-based structure-activity relation (SAR) analysis using approved PPAR α/γ dual agonist. Methods: The PPARα/γ agonistic activity of compounds was searched by using Maestro through structure-based virtual screening and molecular dynamics (MD) simulation application. Virtual screening of nuclear-receptor ligands was done, and the binding modes with protein-ligand interactions of newer entity(s) were investigated. Further, binding energy prediction, Stability studies using molecular dynamics (MD) simulation of PPARα and γ complex was performed with the most promising hit along with the structural comparative analysis of approved PPARα/γ agonists with screened hit was done for knowledge-based SAR. Results and Discussion: The silicone chip-based approach recognized the most capable nine hits and had better predictive binding energy as compared to the reference drug compound (Tesaglitazar). In this study, the key amino acid residues of binding pockets of both targets PPARα/γ were acknowledged as essential and were found to be associated in the key interactions with the most potential dual hit (ChemDiv-3269-0443). Stability studies using molecular dynamics (MD) simulation of PPARα and γ complex was performed with the most promising hit and found root mean square deviation (RMSD) stabile around 2Å and 2.1Å, respectively. Frequency distribution data also revealed that the key residues of both proteins showed maximum contacts with a potent hit during the MD simulation of 20 nanoseconds (ns). The knowledge-based SAR studies of PPARα/γ agonists were studied using 2D structures of approved drugs like aleglitazar, tesaglitazar, etc. for successful designing and synthesis of compounds PPARγ agonistic candidates with anti-hyperlipidimic potential.Keywords: computational, diabetes, PPAR, simulation
Procedia PDF Downloads 95