Search results for: molecular interfacial layer

Authors: Phanindra Prasad Thummala, Umran Tezcan Un, Ahmet Ozan Celik

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Removal of CO₂ by MEA (monoethanolamine) in structured packing columns depends highly on the gas-liquid interfacial area and film thickness (liquid load). CFD (computational fluid dynamics) is used to find the interfacial area, film thickness and their impact on mass transfer in gas-liquid flow effectively in any column geometry. In general modeling approaches used in CFD derive mass transfer parameters from standard correlations based on penetration or surface renewal theories. In order to avoid the effect of assumptions involved in deriving the correlations and model the mass transfer based solely on fluid properties, state of art approaches like one fluid formulation is useful. In this work, the one fluid formulation was implemented and evaluated for modeling the physical mass transfer of CO₂ by N₂O analogy in OpenFOAM CFD software. N₂O analogy avoids the effect of chemical reactions on absorption and allows studying the amount of CO₂ physical mass transfer possible in a given geometry. The computational domain in the current study was a flat plate with gas and liquid flowing in the countercurrent direction. The effect of operating parameters such as flow rate, the concentration of MEA and angle of inclination on the physical mass transfer is studied in detail. Liquid side mass transfer coefficients obtained by simulations are compared to the correlations available in the literature and it was found that the one fluid formulation was effectively capturing the effects of interface surface instabilities on mass transfer coefficient with higher accuracy. The high mesh refinement near the interface region was found as a limiting reason for utilizing this approach on large-scale simulations. Overall, the one fluid formulation is found more promising for CFD studies involving the CO₂ mass transfer.

Keywords: one fluid formulation, CO₂ absorption, liquid mass transfer coefficient, OpenFOAM, N₂O analogy

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Authors: Junhong Feng, Wenyu Lu, Xinhong Cheng, Li Zheng, Yuehui Yu

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The effects of proton irradiation on the properties of gate oxide were evaluated by monitoring the static parameters (such as threshold voltage and on-resistance) and dynamic parameters (Miller plateau time) of 1700V SiC VDMOS before and after proton irradiation. The incident proton energy was 3MeV, and the doses were 5 × 10¹² P / cm², 1 × 10¹³ P / cm², respectively. The results show that the threshold voltage of MOS exhibits negative drift under proton irradiation, and the near-interface traps in the gate oxide layer are occupied by holes generated by the ionization effect of irradiation, thus forming more positive charges. The basis for selecting TMiller is that the change time of Vgs is the time when Vds just shows an upward trend until it rises to a stable value. The degradation of the turn-off time of the Miller platform verifies that the capacitance Cgd becomes larger, reflecting that the gate oxide layer is introduced into the trap by the displacement effect caused by proton irradiation, and the interface state deteriorates. As a more sensitive area in the irradiation process, the gate oxide layer will be optimized for its parameters (such as thickness, type, etc.) in subsequent studies.

Keywords: SiC VDMOS, proton radiation, Miller time, gate oxide

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Authors: S. Mousavian, D. Ashouri, F. Mousavian, V. Nikkhah Rashidabad, N. Ghazinia

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PH, temperature, and time of extraction of each stage, agitation speed, and delay time between stages effect on efficiency of zinc extraction from concentrate. In this research, efficiency of zinc extraction was predicted as a function of mentioned variable by artificial neural networks (ANN). ANN with different layer was employed and the result show that the networks with 8 neurons in hidden layer has good agreement with experimental data.

Keywords: zinc extraction, efficiency, neural networks, operating condition

Procedia PDF Downloads 526

Authors: Hassan Nour, Nouh Mounadi, Oussama Abchir, Belaidi Salah, Samir Chtita

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Cholinesterase enzymes are biological catalysts essential for the transformation of acetylcholine, which is a neurotransmitter implicated in memory and learning, into acetic acid and choline, altering the neurotransmission process in Alzheimer’s disease patients. Therefore, inhibition of cholinesterase enzymes is a relevant strategy for the symptomatic treatment of Alzheimer’s disease. The current investigation aims to explore potential cholinesterase (ChE) inhibitors through a comprehensive computational approach. Forty-nine phytoconstituents extracted from Cannabis sativa L. were in-silico screened using molecular docking and pharmacokinetic and toxicological analysis to evaluate their possible inhibitory effect on the cholinesterase enzymes. Two phytoconstituents belonging to cannabinoid derivatives were revealed to be promising candidates for Alzheimer's therapy by acting as cholinesterase inhibitors. They have exhibited high binding affinities towards the cholinesterase enzymes and showed their ability to interact with key residues involved in cholinesterase enzymatic activity. In addition, they presented good ADMET profiles allowing them to be promising oral drug candidates. Furthermore, molecular dynamics (MD) simulations were executed to explore their interaction stability under mimetic biological conditions and thus support our findings. To corroborate the docking results, the binding free energy corresponding to the more stable ligand-ChE complexes was re-estimated by applying the MM-PBSA method. MD and MM-PBSA studies affirmed that the ligand-ChE recognition is a spontaneous reaction leading to stable complexes. The conducted investigations have led to great findings that would strongly guide the pharmaceutical industries toward the rational development of potent anti-Alzheimer agents.

Keywords: Alzheimer’s disease, molecular docking, Cannabis sativa L., cholinesterase inhibitors, molecular dynamics, ADMET, MM-PBSA

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Authors: Sasan Mohammadi

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Due to our passion for coffee, we use 16 billion throwaway coffee cups yearly. Coffee lovers throughout the globe have discovered the hard way that their paper cups are not recyclable, despite what coffee businesses have repeatedly assured them [1] A disposable, single-use coffee cup comprises a paper and polyethylene layer. Polyethylene is a typical material used to fill a coffee cup's inside to keep its structure and provide water and heat resistance. In addition, the polyethylene layer prevents recycling since it is difficult to separate the plastic liner from the paper layer [2]. In addition, owing to the plastic membrane lining many of these cups, they cannot be recycled and may take up to 30 years to biodegrade [3]. Most of researcher try to separate plastic part ,but it is not economical and easy.For this purposes,it is not yet happen. In our research we don't separate plastic, just we make a homogeneous pulp with cold water.then fix it in mold and dry it,after completely drying cycle we heated the product in 100 degree of centigrade this cause a sintering effect by plastic particle between paper fibers.This method increase 30 percent the strength of product.This product has a good sound proof and thermal isolation. This means we can use it as insulator.with low density we can control the the density by percentage of air solved in pulp.

Keywords: recycling, disposable coffee cup, insolator, low density

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Authors: Amrita Das, Abhishek Kumar Singh

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The present paper calibrates the efficacy of corrugated and loosely bonded common interface of a viscoelastic layer and a dry sandy Gibson half-space on the propagation of torsional surface wave. Using suitable boundary conditions, the dispersion relation for the concerned problem is deduced in complex form. Numerical computation of the real part of the obtained dispersion relation gives the dispersion curve whereas the imaginary part bestows the damping curves. The use of Whittaker’s function and Bessel’s functions are among the major concerns of the paper. The investigation of the influence of the affecting parameters viz. heterogeneities, sandiness, Biot’s gravity parameter, initial stresses, loosely bonded interface, corrugation and internal friction on the phase velocity as well as damped velocity of torsional wave, through numerical discussion and graphical illustration, is among the major highlights of the current study.

Keywords: corrugation, dry sandy Gibson half-space, loosely bonded interface, torsional wave, viscoelastic layer

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Authors: Saeedullah J. Mandokhail, Shamsher Sadiq, Meer H. Khan

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This paper presents the comparison of excess pore water pressure ratio (ru) predicted by using accumulated stress based pore pressure model and plasticity model. One dimensional effective stress site response analyses were performed on a 30 m deep sand column (consists of a liquefiable layer in between non-liquefiable layers) using accumulated stress based pore pressure model in Deepsoil and PDMY2 (PressureDependentMultiYield02) model in Opensees. Three Input motions with different peak ground acceleration (PGA) levels of 0.357 g, 0.124 g, and 0.11 g were used in this study. The developed excess pore pressure ratio predicted by the above two models were compared and analyzed along the depth. The time history of the ru at mid of the liquefiable layer and non-liquefiable layer were also compared. The comparisons show that the two models predict mostly similar ru values. The predicted ru is also consistent with the PGA level of the input motions.

Keywords: effective stress, excess pore pressure ratio, pore pressure model, site response analysis

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Authors: Zhifeng Kong

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Over-parameterized neural networks have attracted a great deal of attention in recent deep learning theory research, as they challenge the classic perspective of over-fitting when the model has excessive parameters and have gained empirical success in various settings. While a number of theoretical works have been presented to demystify properties of such models, the convergence properties of such models are still far from being thoroughly understood. In this work, we study the convergence properties of training two-hidden-layer partially over-parameterized fully connected networks with the Rectified Linear Unit activation via gradient descent. To our knowledge, this is the first theoretical work to understand convergence properties of deep over-parameterized networks without the equally-wide-hidden-layer assumption and other unrealistic assumptions. We provide a probabilistic lower bound of the widths of hidden layers and proved linear convergence rate of gradient descent. We also conducted experiments on synthetic and real-world datasets to validate our theory.

Keywords: over-parameterization, rectified linear units ReLU, convergence, gradient descent, neural networks

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Authors: W. P. Hu, J. V. Kumar, Jeffrey J. P. Tsai

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The inhibition of SH2 domain regulated protein-protein interactions is an attractive target for developing an effective chemotherapeutic approach in the treatment of disease. Molecular simulation is a useful tool for developing new drugs and for studying molecular recognition. In this study, we searched potential drug compounds for the inhibition of SH2 domain by performing structural similarity search in PubChem Compound Database. A total of 37 compounds were screened from the database, and then we used the LibDock docking program to evaluate the inhibition effect. The best three compounds (AP22408, CID 71463546 and CID 9917321) were chosen for MD simulations after the LibDock docking. Our results show that the compound CID 9917321 can produce a more stable protein-ligand complex compared to other two currently known inhibitors of Src SH2 domain. The compound CID 9917321 may be useful for the inhibition of SH2 domain based on these computational results. Subsequently experiments are needed to verify the effect of compound CID 9917321 on the SH2 domain in the future studies.

Keywords: nonpeptide inhibitor, Src SH2 domain, LibDock, molecular dynamics simulation

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Authors: Rozhgar A. Khailany, Mehri Igci, Emine Bayraktar, Sakip Erturhan, Metin Karakok, Ahmet Arslan

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Kidney cancer is the most lethal urological cancer accounting for 3% of adult malignancies. VHL, a tumor-suppressor gene, is best known to be associated with renal cell carcinoma (RCC). The VHL functions as negative regulator of hypoxia inducible factors. Recent sequencing efforts have identified several novel frequent mutations of histone modifying and chromatin remodeling genes in ccRCC (clear cell RCC) including PBRM1 and SETD2. The PBRM1 gene encodes the BAF180 protein, which involved in transcriptional activation and repression of selected genes. SETD2 encodes a histone methyltransferase, which may play a role in suppressing tumor development. In this study, RNAs of 30 paired tumor and normal samples that were grouped according to the types of kidney cancer and clinical characteristics of patients, including gender and average age were examined by RT-PCR, SSCP and sequencing techniques. VHL, PBRM1 and SETD2 expressions were relatively down-regulated. However, statistically no significance was found (Wilcoxon signed rank test, p > 0.05). Interestingly, no mutation was observed on the contrary of previous studies. Understanding the molecular mechanisms involved in the pathogenesis of RCC has aided the development of molecular-targeted drugs for kidney cancer. Further analysis is required to identify the responsible genes rather than VHL, PBRM1 and SETD2 in kidney cancer.

Keywords: kidney cancer, molecular biomarker, expression analysis, mutation screening

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Authors: Sami Ayad, Mengshan Lee

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The Sustainable Development Goals (SDGs) were designed to be the best possible blueprint to achieve peace, prosperity, and overall, a better and more sustainable future for the Earth and all its people, and such a blueprint is needed more than ever. The SDGs face many hurdles that will prevent them from becoming a reality, one of such hurdles, arguably, is the chemical pollution and unintended chemical impacts generated through the production of various goods and resources that we consume. Chemical Alternatives Assessment has proven to be a viable solution for chemical pollution management in terms of filtering out hazardous chemicals for a greener alternative. However, the current substitution practice lacks crucial quantitative datasets (exposures and life cycle impacts) to ensure no unintended trade-offs occur in the substitution process. A Chemical Life Cycle Alternative Assessment (CLiCAA) framework is proposed as a reliable and replicable alternative to Life Cycle Based Alternative Assessment (LCAA) as it integrates chemical molecular structure analysis and Chemical Life Cycle Collaborative (CLiCC) web-based tool to fill in data gaps that the former frameworks suffer from. The CLiCAA framework consists of a four filtering layers, the first two being mandatory, with the final two being optional assessment and data extrapolation steps. Each layer includes relevant impact categories of each chemical, ranging from human to environmental impacts, that will be assessed and aggregated into unique scores for overall comparable results, with little to no data. A feasibility study will demonstrate the efficiency and accuracy of CLiCAA whilst bridging both cancer potency and exposure limit data, hoping to provide the necessary categorical impact information for every firm possible, especially those disadvantaged in terms of research and resource management.

Keywords: chemical alternative assessment, LCA, LCAA, CLiCC, CLiCAA, chemical substitution framework, cancer potency data, chemical molecular structure analysis

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Authors: Alok Shiomurti Tripathi, Ajay Kumar Timiri, Papiya Mitra Mazumder, Anil Chandewar

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The present study evaluates the possible drug interaction between glimepiride (GLIM) and sildenafil citrate (SIL) in streptozotocin (STZ) induced in diabetic nephropathic (DN) animals and also postulates the possible mechanism of interaction by molecular modeling studies. Diabetic nephropathy was induced by single dose of STZ (60 mg/kg, ip) and confirms it by assessing the blood and urine biochemical parameters on 28th day of its induction. Selected DN animals were used for the drug interaction between GLIM (0.5mg/kg, p.o.) and SIL (2.5 mg/kg, p.o.) after 29th and 70th day of protocol. Drug interaction were assessed by evaluating the plasma drug concentration using HPLC-UV and also determine the change in the biochemical parameter in blood and urine. Mechanism of the interaction was postulated by molecular modeling study using Maestro module of Schrodinger software. DN was confirmed as there was significant alteration in the blood and urine biochemical parameter in STZ treated groups. The concentration of SIL increased significantly (p<0.001) in rat plasma when co administered with GLIM after 70th day of protocol. Molecular modelling study revealed few important interactions with rat serum albumin and CYP2C9.GLIM has strong hydrophobic interaction with binding site residues of rat serum albumin compared to SIL. Whereas, for CYP2C9, GLIM has strong hydrogen bond with polar contacts and hydrophobic interactions than SIL. Present study concludes that bioavailability of SIL increases when co-administered chronically with GLIM in the management of DN animals and mechanism has been supported by molecular modeling studies.

Keywords: diabetic nephropathy, glimepiride, sildenafil citrate, pharmacokinetics, homology modeling, schrodinger

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Authors: Murtada Ahmed Oshi, Jin-Wook Yoo

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Layer-by-layer (LBL) coating has gained popularity for drug delivery of therapeutic drugs. Herein we described a novel approach for enhancing the therapeutic efficiency of the locally administered dexamethasone (Dex) for inflammatory bowel disease (IBD). We utilized a LBL-coating technique on Dex microcrystals (DexMCs) with multiple layers of polyelectrolytes composed of poly (allylamine hydrochloride) (PAH), poly (sodium 4-styrene sulfonate) (PSS) and Eudragit® S100 (ES). The successful deposition of the layers onto DexMCs surfaces were confirmed through zeta potential measurement and confocal laser scanning microscopy. The surface morphology was investigated through scanning electron microscopy. The drug encapsulation efficiency was 95% with a mean particle size of 2 µm and negative surface charge (-40 mV). Moreover, in vitro drug release study showed a minimum release of the drug ( 15%) at an acidic condition during initial first 5 h, followed by sustained-release at an alkaline condition. For in vivo study, LBL-DxMCs were administered orally to ICR mice suffering from dextran sulfate sodium-induced colitis. LBL-DxMCs substantially enhanced anti-IBD activities as compared to DxMCs. Macroscopic, histological and biochemical (tumor necrosis factor-α, interleukin-6 and myeloperoxidase) examinations revealed marked improvements of colitis signs in the mice treated with LBL-DxMCs compared with those treated with DxMCs. Overall, LBL-DxMCs could be a suitable candidate for the treatment of IBD.

Keywords: dexamethasone, inflammatory bowel disease, LBL-coating, polyelectrolytes

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Authors: Nahush Modak, Meena Pangarkar, Anand Pathak, Ankita Tamhane

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Background: Breast cancer is the prominent cause of cancer and mortality among women. This study was done to show the statistical analysis of a cohort of over 250 patients detected with breast cancer diagnosed by oncologists using Immunohistochemistry (IHC). IHC was performed by using ER; PR; HER2; Ki-67 antibodies. Materials and methods: Formalin fixed Paraffin embedded tissue samples were obtained by surgical manner and standard protocol was followed for fixation, grossing, tissue processing, embedding, cutting and IHC. The Ventana Benchmark XT machine was used for automated IHC of the samples. Antibodies used were supplied by F. Hoffmann-La Roche Ltd. Statistical analysis was performed by using SPSS for windows. Statistical tests performed were chi-squared test and Correlation tests with p<.01. The raw data was collected and provided by National Cancer Insitute, Jamtha, India. Result: Luminal B was the most prevailing molecular subtype of Breast cancer at our institute. Chi squared test of homogeneity was performed to find equality in distribution and Luminal B was the most prevalent molecular subtype. The worse prognostic indicator for breast cancer depends upon expression of Ki-67 and her2 protein in cancerous cells. Our study was done at p <.01 and significant dependence was observed. There exists no dependence of age on molecular subtype of breast cancer. Similarly, age is an independent variable while considering Ki-67 expression. Chi square test performed on Human epidermal growth factor receptor 2 (HER2) statuses of patients and strong dependence was observed in percentage of Ki-67 expression and Her2 (+/-) character which shows that, value of Ki depends upon Her2 expression in cancerous cells (p<.01). Surprisingly, dependence was observed in case of Ki-67 and Pr, at p <.01. This shows that Progesterone receptor proteins (PR) are over-expressed when there is an elevation in expression of Ki-67 protein. Conclusion: We conclude from that Luminal B is the most prevalent molecular subtype at National Cancer Institute, Jamtha, India. There was found no significant correlation between age and Ki-67 expression in any molecular subtype. And no dependence or correlation exists between patients’ age and molecular subtype. We also found that, when the diagnosis is Luminal A, out of the cohort of 257 patients, no patient shows >14% Ki-67 value. Statistically, extremely significant values were observed for dependence of PR+Her2- and PR-Her2+ scores on Ki-67 expression. (p<.01). Her2 is an important prognostic factor in breast cancer. Chi squared test for Her2 and Ki-67 shows that the expression of Ki depends upon Her2 statuses. Moreover, Ki-67 cannot be used as a standalone prognostic factor for determining breast cancer.

Keywords: breast cancer molecular subtypes , correlation, immunohistochemistry, Ki-67 and HR, statistical analysis

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Authors: Jianzheng Wei, Duo Zhen, Zhihan Yang, Huifeng Tan

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The deployable descent technology is a lightweight entry method using an inflatable heat shield. The heatshield consists of a pressurized core which is covered by different layers of thermal insulation and flexible ablative materials in order to protect against the thermal loads. In this paper, both aluminum and silicon-aluminum aerogels were prepared by freeze-drying method. The latter material has bigger specific surface area and nano-scale pores. Mullite fibers are used as the reinforcing fibers to prepare the aerogel matrix to improve composite flexibility. The flexible composite materials were performed as an insulation layer to an underlying aramid fabric by a thermal shock test at a heat flux density of 120 kW/m² and uniaxial tensile test. These results show that the aramid fabric with untreated mullite fibers as the thermal protective layer is completely carbonized at the heat of about 60 s. The aramid fabric as a thermal resistance layer of the composite material still has good mechanical properties at the same heat condition.

Keywords: aerogel, aramid fabric, flexibility, thermal resistance

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Authors: Haroon Khan, Chul Min Kim, Sung Yeol Kim, Sanket Goel, Prabhat K. Dwivedi, Ashutosh Sharma, Gyu Man Kim

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Enzymatic biofuel cells (EBFCs) have drawn the attention of researchers due to its demanding application in medical implants. In EBFCs, electricity is produced with the help of redox enzymes. In this study, we report the fabrication of membraneless EBFC with new design of electrodes to overcome microchannel related limitations. The device consists of double layer of electrodes on both sides of Y-shaped microchannel to reduce the effect of oxygen depletion layer and diffusion of fuel and oxidant at the end of microchannel. Moreover, the length of microchannel was reduced by half keeping the same area of multiwalled carbon nanotubes (MWCNT) electrodes. Polydimethylsiloxane (PDMS) stencils were used to pattern MWCNT electrodes on etched Indium Tin Oxide (ITO) glass. PDMS casting was used to fabricate microchannel of the device. Both anode and cathode were modified with glucose oxidase and laccase. Furthermore, these enzymes were covalently bound to carboxyl MWCNTs with the help of EDC/NHS. Glucose used as fuel was oxidized by glucose oxidase at anode while oxygen was reduced to water at the cathode side. The resulted devices were investigated with the help of polarization curves obtained from Chronopotentiometry technique by using potentiostat. From results, we conclude that the performance of double layer EBFC is improved 15 % as compared to single layer EBFC delivering maximum power density of 71.25 µW cm-2 at a cell potential of 0.3 V and current density of 250 µA cm-2 at micro channel height of 450-µm and flow rate of 25 ml hr-1. However, the new device was stable only for three days after which its power output was rapidly dropped by 75 %. This work demonstrates that the power output of membraneless EBFC is improved comparatively, but still efforts will be needed to make the device stable over long period of time.

Keywords: EBFC, glucose, MWCNT, microfluidic

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Authors: Jenny Radeva, Anke-Gundula Roth, Christian Goebbert, Robert Niestroj-Pahl, Lars Daehne, Axel Wolfram, Juergen Wiese

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The technological advantages of ceramic filtration elements were combined with polyelectrolyte films in the development process of hybrid membrane for the elimination of pharmaceuticals from Aquarius solutions. Previously extruded alumina ceramic membranes were coated with nanosized polyelectrolyte films using Layer-by-Layer technology. The polyelectrolyte chains form a network with nano-pores on the ceramic surface and promote the retention of small molecules like pharmaceuticals and microplastics, which cannot be eliminated using standard ultrafiltration methods. Additionally, the polyelectrolyte coat contributes with its adjustable (based on application) Zeta Potential for repulsion of contaminant molecules with opposite charges. Properties like permeability, bubble point, pore size distribution and Zeta Potential of ceramic and hybrid membranes were characterized using various laboratory and pilot tests and compared with each other. The most significant role for the membrane characterization played the filtration behavior investigation, during which retention against widely used pharmaceuticals like Diclofenac, Ibuprofen and Sulfamethoxazol was subjected to series of filtration tests. The presented study offers a new perspective on nanosized molecules removal from aqueous solutions and shows the importance of combined techniques application for the elimination of pharmaceutical contaminants from drinking water.

Keywords: water treatment, hybrid membranes, layer-by-layer coating, filtration, polyelectrolytes

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Authors: Rizwan H. Khan, Saima Nusrat

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Despite the fact that amyloid associated neurodegenerative diseases and non-neuropathic systemic amyloidosis have allured the research endeavors, as no curative drugs have been proclaimed up till now except for symptomatic cure. Therapeutic compounds which can diminish or disaggregate such toxic oligomers and fibrillar species have been examined and more are on its way. In the present study, we had reported an extensive biophysical, microscopic and computational study, revealing that L-3, 4-dihydroxyphenylalanine (L-Dopa) possess undeniable potency to inhibit heat induced human lysozyme (HL) amyloid fibrillation and also retain the fibril disaggregating potential. L-Dopa interferes in the amyloid fibrillogenesis process by interacting hydrophobically and also by forming hydrogen bonds with the amino acid residues found in amyloid fibril forming prone region of HL as elucidated by molecular docking results. L-Dopa also disaggregates the mature amyloid fibrils into some unorganised species. Thus, L-Dopa and related compounds can work as a promising inhibitor for the therapeutic advancement prospective against systemic amyloidosis.

Keywords: amyloids, disaggregation, human lysozyme, molecular docking

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Authors: Un-Hwan Park, Jun-Hyeok Heo, In-Sung Lee, Tae-Hyeon Oh, Dae-Gyu Park

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Automotive interior material consisting of several material layers has the sound-absorbing function. It is difficult to predict sound absorbing coefficient because of several material layers. So, many experimental tunings are required to achieve the target of sound absorption. Therefore, while the car interior materials are developed, so much time and money is spent. In this study, we present a method to predict the sound absorbing performance of the material with multi-layer using physical properties of each material. The properties are predicted by Foam-X software using the sound absorption coefficient data measured by impedance tube. Then, we will compare and analyze the predicted sound absorption coefficient with the data measured by scaled reverberation chamber and impedance tubes for a prototype. If the method is used instead of experimental tuning in the development of car interior material, the time and money can be saved, and then, the development effort can be reduced because it can be optimized by simulation.

Keywords: multi-layer nonwoven, sound absorption coefficient, scaled reverberation chamber, impedance tubes

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Authors: K. Yang, Y. Wei, M. Zhang, S. Yong, R. Torah, J. Tudor, S. Beeby

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E-textiles are traditional textiles with integrated electronic functionality. It is an emerging innovation with numerous applications in fashion, wearable computing, health and safety monitoring, and the military and medical sectors. The piezoelectric effect is a widespread and versatile transduction mechanism used in sensor and actuator applications. Piezoelectric materials produce electric charge when stressed. Conversely, mechanical deformation occurs when an electric field is applied across the material. Lead Zirconate Titanate (PZT) is a widely used piezoceramic material which has been used to fabricate e-textiles through screen printing, electro spinning and hydrothermal synthesis. This paper explores an alternative fabrication process: Spray coating. Spray coating is a straightforward and cost effective fabrication method applicable on both flat and curved surfaces. It can also be applied selectively by spraying through a stencil which enables the required design to be realised on the substrate. This work developed a sprayable PZT based piezoelectric ink consisting of a binder (Fabink-Binder-01), PZT powder (80 % 2 µm and 20 % 0.8 µm) and acetone as a thinner. The optimised weight ratio of PZT/binder is 10:1. The components were mixed using a SpeedMixer DAC 150. The fabrication processes is as follows: 1) Screen print a UV-curable polyurethane interface layer on the textile to create a smooth textile surface. 2) Spray one layer of a conductive silver polymer ink through a pre-designed stencil and dry at 90 °C for 10 minutes to form the bottom electrode. 3) Spray three layers of the PZT ink through a pre-designed stencil and dry at 90 °C for 10 minutes for each layer to form a total thickness of ~250µm PZT layer. 4) Spray one layer of the silver ink through a pre-designed stencil on top of the PZT layer and dry at 90 °C for 10 minutes to form the top electrode. The domains of the PZT elements were aligned by polarising the material at an elevated temperature under a strong electric field. A d33 of 37 pC/N has been achieved after polarising at 90 °C for 6 minutes with an electric field of 3 MV/m. The application of the piezoelectric textile was demonstrated by fabricating a pressure sensor to switch an LED on/off. Other potential applications on e-textiles include motion sensing, energy harvesting, force sensing and a buzzer.

Keywords: piezoelectric, PZT, spray coating, pressure sensor, e-textile

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Authors: H. Namazi, H. T. N. Kuan

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It is known that in humans, the adaptation to a given odor occurs within a quite short span of time (typically one minute) after the odor is presented to the brain. Different models of human olfaction have been developed by scientists but none of these models consider the diffusion phenomenon in olfaction. A novel microscopic model of the human olfaction is presented in this paper. We develop this model by incorporating the transient diffusivity. In fact, the mathematical model is written based on diffusion of the odorant within the mucus layer. By the use of the model developed in this paper, it becomes possible to provide quantification of the objective strength of odor.

Keywords: diffusion, microscopic model, mucus layer, olfaction

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Authors: Ila Thakur, Atul Srivastava, Shyamprasad Karagadde

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The phenomenon of double-diffusive convection is driven by density gradients created by two different components (e.g., temperature and concentration) having different molecular diffusivities. The evolution of horizontal double-diffusive layers (DDLs) is one of the outcomes of double-diffusive convection occurring in a laterally/vertically cooled rectangular cavity having a pre-existing vertically stable composition field. The present work mainly focuses on different characteristics of the formation and merging of double-diffusive layers by imposing lateral/vertical thermal gradients in a vertically stable compositional field. A CFD-based twodimensional fluent model has been developed for the investigation of the aforesaid phenomena. The configuration containing vertical thermal gradients shows the evolution and merging of DDLs, where, elements from the same horizontal plane move vertically and mix with surroundings, creating a horizontal layer. In the configuration of lateral thermal gradients, a specially oriented convective roll was found inside each DDL and each roll was driven by the competing density change due to the already existing composition field and imposed thermal field. When the thermal boundary layer near the vertical wall penetrates the salinity interface, it can disrupt the compositional interface and can lead to layer merging. Different analytical scales were quantified and compared for both configurations. Various combinations of solutal and thermal Rayleigh numbers were investigated to get three different regimes, namely; stagnant regime, layered regime and unicellular regime. For a particular solutal Rayleigh number, a layered structure can originate only for a range of thermal Rayleigh numbers. Lower thermal Rayleigh numbers correspond to a diffusion-dominated stagnant regime. Very high thermal Rayleigh corresponds to a unicellular regime with high convective mixing. Different plots identifying these three regimes, number, thickness and time of existence of DDLs have been studied and plotted. For a given solutal Rayleigh number, an increase in thermal Rayleigh number increases the width but decreases both the number and time of existence of DDLs in the fluid domain. Sudden peaks in the velocity and heat transfer coefficient have also been observed and discussed at the time of merging. The present study is expected to be useful in correlating the double-diffusive convection in many large-scale applications including oceanography, metallurgy, geology, etc. The model has also been developed for three-dimensional geometry, but the results were quite similar to that of 2-D simulations.

Keywords: double diffusive layers, natural convection, Rayleigh number, thermal gradients, compositional gradients

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Authors: Seon Yeong Byeon, Hwa Sung Shin

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Nanofibrous sheets are of interest in the beauty industries due to the properties of moisturizing, adhesion to skin and delivery of nutrient materials. The benefit and function of the cosmetic products should not be considered without safety thus a non-toxic manufacturing process is ideal when fabricating the products. In this study, we have developed cosmetic patches consisting of alginate and Spirulina extract, a marine resource which has antibacterial and antioxidant effects, without addition of harmful cross-linkers. The patches obtained their structural stabilities by layer-upon-layer electrospinning of an alginate layer on a formerly spread polycaprolactone (PCL) layer instead of crosslinking method. The morphological characteristics, release of Spirulina extract, water absorption, skin adhesiveness and cytotoxicity of the double-layered patches were assessed. The image of scanning electron microscopy (SEM) showed that the addition of Spirulina extract has made the fiber diameter of alginate layers thinner. Impregnation of Spirulina extract increased their hydrophilicity, moisture absorption ability and skin adhesive ability. In addition, wetting the pre-dried patches resulted in releasing the Spirulina extract within 30 min. The patches were detected to have no cytotoxicity in the human keratinocyte cell-based MTT assay, but rather showed increased cell viability. All the results indicate the bioactive and hydro-adhesive double-layered patches have an excellent applicability to bioproducts for personal skin care in the trend of ‘A mask pack a day’.

Keywords: alginate, cosmetic patch, electrospun nanofiber, polycaprolactone, Spirulina extract

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Authors: Keyvan Kashkouli Nejad, Motoaki Sugiura, Atsushi Sato, Takayuki Nozawa, Hyeonjeong Jeong, Sugiko Hanawa , Yuka Kotozaki, Ryuta Kawashima

Abstract:

The perception of agency/control is altered with presence of discrepancies in the environment or mismatch of predictions (of possible results) and actual results the sense of agency might become altered. Synofzik et al. proposed a two layer model of agency: In the first layer, the Feeling of Agency (FoA) is not directly available to awareness; a slight mismatch in the environment/outcome might cause alterations in FoA, while the agent still feels in control. If the discrepancy passes a threshold, it becomes available to consciousness and alters Judgment of Agency (JoA), which is directly available in the person’s awareness. Most experiments so far only investigate subjects rather conscious JoA, while FoA has been neglected. In this experiment we target FoA by using subliminal discrepancies that can not be consciously detectable by the subjects. Here, we explore whether we can detect this two level model in the subjects behavior and then try to map this in their brain activity. To do this, in a fMRI study, we incorporated both consciously detectable mismatching between action and result and also subliminal discrepancies in the environment. Also, unlike previous experiments where subjective questions from the participants mainly trigger the rather conscious JoA, we also tried to measure the rather implicit FoA by asking participants to rate their performance. We compared behavioral results and also brain activation when there were conscious discrepancies and when there were subliminal discrepancies against trials with no discrepancies and against each other. In line with our expectations, conditions with consciously detectable incongruencies triggered lower JoA ratings than conditions without. Also, conditions with any type of discrepancies had lower FoA ratings compared to conditions without. Additionally, we found out that TPJ and angular gyrus in particular to have a role in coding of JoA and also FoA.

Keywords: agency, fMRI, TPJ, two layer model

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Authors: Nidal H. Abu-Zahra, Aruna P. Wanninayake

Abstract:

Copper Oxide (CuO) is a p-type semiconductor with a band gap energy of 1.5 eV, this is close to the ideal energy gap of 1.4 eV required for solar cells to allow good solar spectral absorption. The inherent electrical characteristics of CuO nano particles make them attractive candidates for improving the performance of polymer solar cells when incorporated into the active polymer layer. The UV-visible absorption spectra and external quantum efficiency of P3HT/PC70BM solar cells containing different weight percentages of CuO nano particles showed a clear enhancement in the photo absorption of the active layer, this increased the power conversion efficiency of the solar cells by 24% in comparison to the reference cell. The short circuit current of the reference cell was found to be 5.234 mA/cm2 and it seemed to increase to 6.484 mA/cm2 in cells containing 0.6 mg of CuO NPs; in addition the fill factor increased from 61.15% to 68.0%, showing an enhancement of 11.2%. These observations suggest that the optimum concentration of CuO nano particles was 0.6 mg in the active layer. These significant findings can be applied to design high-efficiency polymer solar cells containing inorganic nano particles.

Keywords: copper oxide nanoparticle, UV-visible spectroscopy, polymer solar cells, P3HT/PCBM

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Authors: Shokofeh Ebrtahimi

Abstract:

Let G be the chemical graph of a molecule. The matrix D = [dij ] is called the detour matrix of G, if dij is the length of longest path between atoms i and j. The sum of all entries above the main diagonal of D is called the detour index of G.Chemical graph theory is the topology branch of mathematical chemistry which applies graph theory to mathematical modelling of chemical phenomena.[1] The pioneers of the chemical graph theory are Alexandru Balaban, Ante Graovac, Ivan Gutman, Haruo Hosoya, Milan Randić and Nenad TrinajstićLet G be the chemical graph of a molecule. The matrix D = [dij ] is called the detour matrix of G, if dij is the length of longest path between atoms i and j. The sum of all entries above the main diagonal of D is called the detour index of G. In this paper, a new program for computing the detour index of molecular graphs of nanotubes by heptagons is determineded. Some Conjectures about detour index of Molecular graphs of nanotubes is included.

Keywords: chemical graph, detour matrix, Detour index, carbon nanotube

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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: H. Hruschka

Abstract:

This paper presents the first comparison of the performance of the restricted Boltzmann machine and the deep belief net on binary market basket data relative to binary factor analysis and the two best-known topic models, namely Dirichlet allocation and the correlated topic model. This comparison shows that the restricted Boltzmann machine and the deep belief net are superior to both binary factor analysis and topic models. Managerial implications that differ between the investigated models are treated as well. The restricted Boltzmann machine is defined as joint Boltzmann distribution of hidden variables and observed variables (purchases). It comprises one layer of observed variables and one layer of hidden variables. Note that variables of the same layer are not connected. The comparison also includes deep belief nets with three layers. The first layer is a restricted Boltzmann machine based on category purchases. Hidden variables of the first layer are used as input variables by the second-layer restricted Boltzmann machine which then generates second-layer hidden variables. Finally, in the third layer hidden variables are related to purchases. A public data set is analyzed which contains one month of real-world point-of-sale transactions in a typical local grocery outlet. It consists of 9,835 market baskets referring to 169 product categories. This data set is randomly split into two halves. One half is used for estimation, the other serves as holdout data. Each model is evaluated by the log likelihood for the holdout data. Performance of the topic models is disappointing as the holdout log likelihood of the correlated topic model – which is better than Dirichlet allocation - is lower by more than 25,000 compared to the best binary factor analysis model. On the other hand, binary factor analysis on its own is clearly surpassed by both the restricted Boltzmann machine and the deep belief net whose holdout log likelihoods are higher by more than 23,000. Overall, the deep belief net performs best. We also interpret hidden variables discovered by binary factor analysis, the restricted Boltzmann machine and the deep belief net. Hidden variables characterized by the product categories to which they are related differ strongly between these three models. To derive managerial implications we assess the effect of promoting each category on total basket size, i.e., the number of purchased product categories, due to each category's interdependence with all the other categories. The investigated models lead to very different implications as they disagree about which categories are associated with higher basket size increases due to a promotion. Of course, recommendations based on better performing models should be preferred. The impressive performance advantages of the restricted Boltzmann machine and the deep belief net suggest continuing research by appropriate extensions. To include predictors, especially marketing variables such as price, seems to be an obvious next step. It might also be feasible to take a more detailed perspective by considering purchases of brands instead of purchases of product categories.

Keywords: binary factor analysis, deep belief net, market basket analysis, restricted Boltzmann machine, topic models

Procedia PDF Downloads 180

Authors: N. Khelloul, N. Benhalima, 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 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: Sara Mosallanejad, Bogdan Z. Dlugogorski, Jeff Gore, Mohammednoor Altarawneh

Abstract:

Ammonium nitrate (NH­₄NO₃, AN) is commonly used as the main component of AN emulsion and fuel oil (ANFO) explosives, that use extensively in civilian and mining operations for underground development and tunneling applications. The emulsion formulation and wettability of AN prills, which affect the physical stability and detonation of ANFO, highly depend on the surface tension, density, viscosity of the used liquid. Therefore, for engineering applications of this material, the determination of density and surface tension of concentrated aqueous solutions of AN is essential. The molecular dynamics (MD) simulation method have been used to investigate the density and the surface tension of high concentrated ammonium nitrate solutions; up to its solubility limit in water. Non-polarisable models for water and ions have carried out the simulations, and the electronic continuum correction model (ECC) uses a scaling of the charges of the ions to apply the polarisation implicitly into the non-polarisable model. The results of calculated density and the surface tension of the solutions have been compared to available experimental values. Our MD simulations show that the non-polarisable model with full-charge ions overestimates the experimental results while the reduce-charge model for the ions fits very well with the experimental data. Ions in the solutions show repulsion from the interface using the non-polarisable force fields. However, when charges of the ions in the original model are scaled in line with the scaling factor of the ECC model, the ions create a double ionic layer near the interface by the migration of anions toward the interface while cations stay in the bulk of the solutions. Similar ions orientations near the interface were observed when polarisable models were used in simulations. In conclusion, applying the ECC model to the non-polarisable force field yields the density and surface tension of the AN solutions with high accuracy in comparison to the experimental measurements.

Keywords: ammonium nitrate, electronic continuum correction, non-polarisable force field, surface tension

Procedia PDF Downloads 208