Search results for: proton charge assembly

Authors: N. Saranya

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The difference in characteristic behavior of clay minerals for different electrolyte solution is dictated by the corresponding variation occurring at its diffused double layer thickness (DDL). The diffused double layer of clay mineral has two distinct regions; the inner region is termed as ‘Stern layer’ where ions are strongly attached to the clay surface. In the outer region, the ions are not strongly bonded with the clay surface, and this region is termed as ‘diffuse layer’. Within the diffuse layer, there is a plane that forms a boundary between the moving ions and the ions attached to the clay surface, which is termed as slipping or shear plane, and the potential of this plane is defined as zeta potential (ζ). Therefore, the variation in diffused double layer properties of clay mineral for different electrolyte solutions can be modeled if the corresponding variation in surface charge, surface potential, and zeta potential are computed. In view of this, the present study has attempted to characterize the diffused double layer properties of three different clay minerals interacting with different pore fluids by measuring the corresponding variation in surface charge, surface potential, and zeta potential. Further, the obtained variation in the diffused double layer property is compared with the Gouy-Chapman model, which is the widely accepted theoretical model to characterize the diffused double layer properties of clay minerals.

Keywords: DDL, surface charge, surface potential, zeta potential

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Authors: Viacheslav Shkuratskyy, Aminu Bello Usman, Michael O’Dea, Saifur Rahman Sabuj

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This paper examines relationships between solar activity and earthquakes; it applied machine learning techniques: K-nearest neighbour, support vector regression, random forest regression, and long short-term memory network. Data from the SILSO World Data Center, the NOAA National Center, the GOES satellite, NASA OMNIWeb, and the United States Geological Survey were used for the experiment. The 23rd and 24th solar cycles, daily sunspot number, solar wind velocity, proton density, and proton temperature were all included in the dataset. The study also examined sunspots, solar wind, and solar flares, which all reflect solar activity and earthquake frequency distribution by magnitude and depth. The findings showed that the long short-term memory network model predicts earthquakes more correctly than the other models applied in the study, and solar activity is more likely to affect earthquakes of lower magnitude and shallow depth than earthquakes of magnitude 5.5 or larger with intermediate depth and deep depth.

Keywords: k-nearest neighbour, support vector regression, random forest regression, long short-term memory network, earthquakes, solar activity, sunspot number, solar wind, solar flares

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Authors: Q. Niu, X. H. Zhou, W. Liu

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The cooling channels of injection mould play a crucial role in determining the productivity of moulding process and the product quality. It’s not a simple task to design high quality cooling channels. In this paper, an intelligent cooling channels design system including automatic layout of cooling channels, interference checking and assembly of accessories is studied. Automatic layout of cooling channels using genetic algorithm is analyzed. Through integrating experience criteria of designing cooling channels, considering the factors such as the mould temperature and interference checking, the automatic layout of cooling channels is implemented. The method of checking interference based on distance constraint algorithm and the function of automatic and continuous assembly of accessories are developed and integrated into the system. Case studies demonstrate the feasibility and practicality of the intelligent design system.

Keywords: injection mould, cooling channel, intelligent design, automatic layout, interference checking

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Authors: Huseyin Kavas

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Oleic acid (OA) capped superparamagnetic iron oxide nanoparticles (SPION) were synthesized by a thermal decomposition method. The composition of nanoparticles was confirmed by X-ray powder diffraction, and the morphology of particles was investigated by Atomic Force Microscopy (AFM), Scanning Electron Microscopy (SEM), and Transmission electron microscopy (TEM). The crystalline and particle size distribution of SPIONS capped with OA were investigated with a mean size of 6.99 nm and 8.9 nm, respectively. It was found that SPIONS have superparamagnetic characteristics with a saturation magnetization value of 64 emu/g. The thin film form of self-assembled SPIONS was fabricated by coating techniques of spin coating and dip coating. SQUID-VSM magnetometer and FMR techniques were performed in order to evaluate the magnetic properties of thin films, especially the existence of magnetic anisotropy. The thin films with magnetic anisotropy were obtained by self-assembled monolayers of SPION.

Keywords: magnetic materials, nanostructures, self-assembly, FMR

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Authors: Wided Zerguine, Farid Habelhames

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The performance of photovoltaic devices with a light absorber consisting of a single-type conjugated polymer is poor, due to a low photo-generation yield of charge carriers, strong radiative recombination’s and low mobility of charge carriers. Recently, it has been shown that ultra-fast photoinduced charge transfer can also occur between a conjugated polymer and a metal oxide semiconductor such as SnO2, TiO2, ZnO, Nb2O5, etc. This has led to the fabrication of photovoltaic devices based on composites of oxide semiconductor nanoparticles embedded in a conjugated polymer matrix. In this work, Poly [2-methoxy-5-(20-ethylhexyloxy)-p-phenylenevinylene] (MEH-PPV), (6,6)-phenyl-C61-butyric acid methyl ester (PCBM) and titanium dioxide (TiO2) nanoparticles (n-type) were dissolved, mixed and deposited by physical methods (spin-coating) on indium tin-oxide (ITO) substrate. The incorporation of the titanium dioxide nanoparticles changed the morphology and increased the roughness of polymers film (MEH-PPV/PCBM), and the photocurrent density of the composite (MEH-PPV/PCBM +n-TiO2) was higher than that of single MEHPPV/ PCBM film. The study showed that the presence of n-TiO2 particles in the polymeric film improves the photoelectrochemical properties of MEH-PPV/PCBM composite.

Keywords: photocurrent density, organic nanostructures, hybrid coating, conducting polymer, titanium dioxide

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Authors: Alice Robba, Renaud Bouchet, Celine Barchasz, Jean-Francois Colin, Erik Elkaim, Kristina Kvashnina, Gavin Vaughan, Matjaz Kavcic, Fannie Alloin

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With their high theoretical energy density (~2600 Wh.kg-1), lithium/sulfur (Li/S) batteries are highly promising, but these systems are still poorly understood due to the complex mechanisms/equilibria involved. Replacing S8 by Li2S as the active material allows the use of safer negative electrodes, like silicon, instead of lithium metal. S8 and Li2S have different conductivity and solubility properties, resulting in a profoundly changed activation process during the first cycle. Particularly, during the first charge a high polarization and a lack of reproducibility between tests are observed. Differences observed between raw Li2S material (micron-sized) and that electrochemically produced in a battery (nano-sized) may indicate that the electrochemical process depends on the particle size. Then the major focus of the presented work is to deepen the understanding of the Li2S material charge mechanism, and more precisely to characterize the effect of the initial Li2S particle size both on the mechanism and the electrode preparation process. To do so, Li2S nanoparticles were synthetized according to two ways: a liquid path synthesis and a dissolution in ethanol, allowing Li2S nanoparticles/carbon composites to be made. Preliminary chemical and electrochemical tests show that starting with Li2S nanoparticles could effectively suppress the high initial polarization but also influence the electrode slurry preparation. Indeed, it has been shown that classical formulation process - a slurry composed of Polyvinylidone Fluoride polymer dissolved in N-methyle-2-pyrrolidone - cannot be used with Li2S nanoparticles. This reveals a complete different Li2S material behavior regarding polymers and organic solvents when going at the nanometric scale. Then the coupling between two operando characterizations such as X-Ray Diffraction (XRD) and X-Ray Absorption and Emission Spectroscopy (XAS/XES) have been carried out in order to interpret the poorly understood first charge. This study discloses that initial particle size of the active material has a great impact on the working mechanism and particularly on the different equilibria involved during the first charge of the Li2S based Li-ion batteries. These results explain the electrochemical differences and particularly the polarization differences observed during the first charge between micrometric and nanometric Li2S-based electrodes. Finally, this work could lead to a better active material design and so to more efficient Li2S-based batteries.

Keywords: Li-ion/Sulfur batteries, Li2S nanoparticles effect, Operando characterizations, working mechanism

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Authors: H. Yazdani, K. Ghorbanian

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This paper deals with modeling and simulation of the plasma actuator with OpenFOAM. Plasma actuator is one of the newest devices in flow control techniques which can delay separation by inducing external momentum to the boundary layer of the flow. The effects of the plasma actuators on the external flow are incorporated into Navier-Stokes computations as a body force vector which is obtained as a product of the net charge density and the electric field. In order to compute this body force vector, the model solves two equations: One for the electric field due to the applied AC voltage at the electrodes and the other for the charge density representing the ionized air. The simulation result is compared to the experimental and typical values which confirms the validity of the modeling.

Keywords: active flow control, flow-field, OpenFOAM, plasma actuator

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Authors: Sanghoon Bae, Hanju Cha

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Failed fuel detector (FFD) in research reactor is a very crucial instrument to detect the anomaly from failed fuels in the early stage around primary cooling system (PCS) outlet prior to the decay tank. FFD is considered as a mandatory sensor to ensure the integrity of fuel assemblies and mitigate the consequence from a failed fuel accident. For the effective function of FFD, the location of them should be determined by contemplating the effect from coolant flow around two outlets. For this, the analysis on computational flow dynamics (CFD) should be first performed how the coolant outlet flow including radioactive materials from failed fuels are mixed and discharged through the outlet plenum within certain seconds. The analysis result shows that the outlet flow is well mixed regardless of the position of failed fuel and ultimately illustrates the effect of detector location.

Keywords: computational flow dynamics (CFD), failed fuel detector (FFD), fresh fuel assembly (FFA), spent fuel assembly (SFA)

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Authors: J. Thirunavukkarasu, M. Poulet, T. Turner, S. Pickering

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Composite waste from manufacturing can consist of different fiber materials, including blends of different fiber. Commercially, the recycling of composite waste is currently limited to carbon fiber waste and recycling glass fiber waste is currently not economically viable due to the low cost of virgin glass fiber and the reduced mechanical properties of the recovered fibers. For this reason, the recycling of hybrid fiber materials, where carbon fiber is combined with a proportion of glass fiber, cannot be processed economically. Therefore, a separation method is required to remove the glass fiber materials during the recycling process. An electrostatic separation method is chosen for this work because of the significant difference between carbon and glass fiber electrical properties. In this study, an experimental rig has been developed to measure the electrostatic charge achievable as the materials are passed through a tube. A range of particle lengths (80-100 µm, 6 mm and 12 mm), surface state conditions (0%SA, 2%SA and 6%SA), and several tube wall materials have been studied. A polytetrafluoroethylene (PTFE) tube and recycled without sizing agent was identified as the most suitable parameters for the electrical separation method. It was also found that shorter fiber lengths helped to encourage particle flow and attain higher charge values. These findings can be used to develop a separation process to enable the cost-effective recycling of hybrid fiber composite waste.

Keywords: electrostatic charging, hybrid fiber composites, recycling, short fiber composites

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Authors: Nikhil John Kollannur, Dali Naidu Arnepalli

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Most of the surface related phenomena in the case of fine-grained soil are attributed to their unique surface charge properties and specific surface area. The temporal variations in soil behavior, to some extent, can be credited to the changes in these properties. Among the multitude of factors that affect the charge and surface area of clay minerals, the inherent system chemistry occupies the cardinal position. The impact is more profound when the chemistry change is manifested in terms of the system pH. pH plays a significant role by modifying the edge charges of clay minerals and facilitating mineral dissolution. Hence there is a need to address the variations in physical and charge properties of fine-grained soils treated over a range of acidic as well as alkaline conditions. In the present study, three soils (two soils commercially procured and one natural soil) exhibiting distinct mineralogical compositions are subjected to different pH environment over a range of 2 to 13. The soil-solutions prepared at a definite liquid to solid ratio are adjusted to the required pH value by adding measured quantities of 0.1M HCl/0.1M NaOH. The studies are conducted over a range of interaction time, varying from 1 to 96 hours. The treated soils are then analyzed for their physical properties in terms of specific surface area and particle size characteristics. Further, modifications in surface morphology are evaluated from scanning electron microscope (SEM) imaging. Changes in the surface charge properties are assessed in terms of zeta potential measurements. Studies show significant variations in total surface area, probably because of the dissolution of clay minerals. This observation is further substantiated by the morphological analysis with SEM imaging. The zeta potential measurements on soils indicate noticeable variation upon pH treatment, which is partially ascribed to the modifications in the pH-dependant edge charges and partially due to the clay mineral dissolution. The results provide valuable insight into the role of pH in a clay-electrolyte system upon surface related phenomena such as species adsorption, fabric modification etc.

Keywords: acid and alkali treatment, mineral dissolution , specific surface area, zeta potential

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Authors: Zhou BingHai, Fradet Victor

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Lean philosophy follows the simple principle of “creating more value with fewer resources”. In accordance with this policy, material handling can be managed by the mean of Kanban which by triggering every feeding tour only when needed regulates the flow of material in one of the most efficient way. This paper focuses on Kanban Supermarket’s parameters and their optimization on a purely cost-based point of view. Number and size of forklifts, as well as size of the containers they carry, will be variables of the cost function which includes handling costs, inventory costs but also shortage costs. With an innovative computational approach encoded into industrial engineering software Tecnomatix and reproducing real-life conditions, a fictive assembly line is established and produces a random list of orders. Multi-scenarios are then run to study the impact of each change of parameter and the variation of costs it implies. Lastly, best-case scenarios financially speaking are selected.

Keywords: Kanban, supermarket, parts-feeding policies, multi-scenario simulation, assembly line

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Authors: Siddhant Srivastav, Soumyaranjan Mishra, Sumanta Kumar Meher

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Researchers are attempting to develop extremely efficient electrochemical energy storage technologies as a result of the phenomenal advancement of portable electronic devices. Because of their improved electrical conductivity and narrower band gap, transition metal selenide-based nanostructures have piqued the interest of many researchers in this field. Based on this concept, we present a simple anion exchange hydrothermal synthesis method for synthesizing manganese and nickel based selenide (Mn/NiSe2) nanostructure for use in all-solid-state asymmetric supercapacitors. According to the comprehensive physicochemical characterizations, the material has lowly crystalline properties, a distinct porous microstructure, and a significant bonding contact between the metal and the selenium. The electrochemical investigations of the Mn/NiSe2 electrode material revealed supercapacitive charge discharge properties, excellent electro-kinetic reversibility, and minimal charge transfer resistance (Rct). Furthermore, the all-solid-state asymmetric supercapacitor device assembled using Mn/NiSe2 as positive electrode, nitrogen doped reduced graphene oxide (N-rGO) as negative electrode, and PVA-KOH gel as electrolyte/separator exhibit good redox behaviour, excellent charge-discharge properties with negligible voltage (IR) drop, and lower impedance characteristics. The solid state asymmetric supercapacitor device (Mn/NiSe2||N-rGO) demonstrated the power density of ultra-capacitors and the energy density of rechargeable batteries. Conclusively, the Mn/NiSe2 has been proposed as a potential outstanding electrode material for the next generation of all-solid-state asymmetric supercapacitors.

Keywords: anion exchange, asymmetric supercapacitor, supercapacitive charge-discharge, voltage drop

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Authors: Chen-Yu Chen, Wei-Mon Yan, Chi-Nan Lai, Jian-Hao Su

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The proton exchange membrane fuel cell (PEMFC) becomes more important as an alternative energy source recently. Maintaining proper water content in the membrane is one of the key requirements for optimizing the PEMFC performance. The planar membrane humidifier has the advantages of simple structure, low cost, low-pressure drop, light weight, reliable performance and good gas separability. Thus, it is a common external humidifier for PEMFCs. In this work, a planar membrane humidifier for kW-scale PEMFCs is developed successfully. The heat and mass transfer of humidifier is discussed, and its performance is analyzed in term of dew point approach temperature (DPAT), water vapor transfer rate (WVTR) and water recovery ratio (WRR). The DPAT of the humidifier with the counter flow approach reaches about 6°C under inlet dry air of 50°C and 60% RH and inlet humid air of 70°C and 100% RH. The rate of pressure loss of the humidifier is 5.0×10² Pa/min at the torque of 7 N-m, which reaches the standard of commercial planar membrane humidifiers. From the tests, it is found that increasing the air flow rate increases the WVTR. However, the DPAT and the WRR are not improved by increasing the WVTR as the air flow rate is higher than the optimal value. In addition, increasing the inlet temperature or the humidity of dry air decreases the WVTR and the WRR. Nevertheless, the DPAT is improved at elevated inlet temperatures or humidities of dry air. Furthermore, the performance of the humidifier with the counter flow approach is better than that with the parallel flow approach. The DPAT difference between the two flow approaches reaches up to 8 °C.

Keywords: heat and mass transfer, humidifier performance, PEM fuel cell, planar membrane humidifier

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Authors: Jyun-Guo You, Wei-Lung Tseng

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Herein, this study represents a synthetic route for producing highly luminescent AuNCs based on the integration of two concepts, including thiol-induced luminescence enhancement of ligand-insufficient GSH-AuNCs and Ce3+-induced aggregation of GSH-AuNCs. The synthesis of GSH-AuNCs was conducted by modifying the previously reported procedure. To produce more Au(I)-GSH complexes on the surface of ligand-insufficient GSH-AuNCs, the extra GSH is added to attach onto the AuNC surface. The formed ligand-sufficient GSH-AuNCs (LS-GSH-AuNCs) emit relatively strong luminescence. The luminescence of LS-GSH-AuNCs is further enhanced by the coordination of two carboxylic groups (pKa1 = 2 and pKa2 = 3.5) of GSH and lanthanide ions, which induce the self-assembly of LS-GSH-AuNCs. As a result, the quantum yield of the self-assembled LS-GSH-AuNCs (SA-AuNCs) was improved to be 13%. Interestingly, the SA-AuNCs were dissembled into LS-GSH-AuNCs in the presence of adenosine triphosphate (ATP) because of the formation of the ATP- lanthanide ion complexes. Our assay was employed to detect alkaline phosphatase (ALP) activity over the range of 0.1−10 U/mL with a limit of detection (LOD) of 0.03 U/mL.

Keywords: self-assembly, lanthanide ion, adenosine triphosphate, alkaline phosphatase

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Authors: Eunsong Lee, Gae Baik Kim, Young Pil Kim

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Bisphenol A (BPA) is one of the endocrine disruptors (EDCs), which have been suspected to be associated with reproductive dysfunction and physiological abnormality in human. Since the BPA has been widely used to make plastics and epoxy resins, the leach of BPA from the lining of plastic products has been of major concern, due to its environmental or human exposure issues. The simple detection of BPA based on the self-assembly of aptamer-mediated gold nanoparticles (AuNPs) has been reported elsewhere, yet the detection sensitivity still remains challenging. Here we demonstrate an improved AuNP-based sensor of BPA by using fluorescence-combined AuNP colorimetry in order to overcome the drawback of traditional AuNP sensors. While the anti-BPA aptamer (full length or truncated ssDNA) triggered the self-assembly of unmodified AuNP (citrate-stabilized AuNP) in the presence of BPA at high salt concentrations, no fluorescence signal was observed by the subsequent addition of SYBR Green, due to a small amount of free anti-BPA aptamer. In contrast, the absence of BPA did not cause the self-assembly of AuNPs (no color change by salt-bridged surface stabilization) and high fluorescence signal by SYBP Green, which was due to a large amount of free anti-BPA aptamer. As a result, the quantitative analysis of BPA was achieved using the combination of absorption of AuNP with fluorescence intensity of SYBR green as a function of BPA concentration, which represented more improved detection sensitivity (as low as 1 ppb) than did in the AuNP colorimetric analysis. This method also enabled to detect high BPA in water-soluble extracts from thermal papers with high specificity against BPS and BPF. We suggest that this approach will be alternative for traditional AuNP colorimetric assays in the field of aptamer-based molecular diagnosis.

Keywords: bisphenol A, colorimetric, fluoroscence, gold-aptamer nanobiosensor

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Authors: Xiao-Dong Wang, Wei-Mon Yan

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The flow field design in the bipolar plates affects the performance of the proton exchange membrane (PEM) fuel cell. This work adopted a combined optimization procedure, including a simplified conjugate-gradient method and a completely three-dimensional, two-phase, non-isothermal fuel cell model, to look for optimal flow field design for a single serpentine fuel cell of size 9×9 mm with five channels. For the direct solution, the two-fluid method was adopted to incorporate the heat effects using energy equations for entire cells. The model assumes that the system is steady; the inlet reactants are ideal gases; the flow is laminar; and the porous layers such as the diffusion layer, catalyst layer and PEM are isotropic. The model includes continuity, momentum and species equations for gaseous species, liquid water transport equations in the channels, gas diffusion layers, and catalyst layers, water transport equation in the membrane, electron and proton transport equations. The Bulter-Volumer equation was used to describe electrochemical reactions in the catalyst layers. The cell output power density Pcell is maximized subjected to an optimal set of channel heights, H1-H5, and channel widths, W2-W5. The basic case with all channel heights and widths set at 1 mm yields a Pcell=7260 Wm-2. The optimal design displays a tapered characteristic for channels 1, 3 and 4, and a diverging characteristic in height for channels 2 and 5, producing a Pcell=8894 Wm-2, about 22.5% increment. The reduced channel heights of channels 2-4 significantly increase the sub-rib convection and widths for effectively removing liquid water and oxygen transport in gas diffusion layer. The final diverging channel minimizes the leakage of fuel to outlet via sub-rib convection from channel 4 to channel 5. Near-optimal design without huge loss in cell performance but is easily manufactured is tested. The use of a straight, final channel of 0.1 mm height has led to 7.37% power loss, while the design with all channel widths to be 1 mm with optimal channel heights obtained above yields only 1.68% loss of current density. The presence of a final, diverging channel has greater impact on cell performance than the fine adjustment of channel width at the simulation conditions set herein studied.

Keywords: optimization, flow field design, simplified conjugate-gradient method, serpentine flow field, sub-rib convection

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Authors: Elizaveta Korzhova, Sebastien Deon, Patrick Fievet, Dmitry Lopatin, Oleg Baranov

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Filtration with nanoporous ultrafiltration membranes is an attractive option to remove ionic pollutants from contaminated effluents. Unfortunately, commercial membranes are not necessarily suitable for specific applications, and their modification by polymer deposition is a fruitful way to adapt their performances accordingly. Many methods are usually used for surface modification, but a novel technique based on electrospray is proposed here. Various quantities of polymers were deposited on a commercial membrane, and the impact of the deposit is investigated on filtration performances and discussed in terms of charge and hydrophobicity. The electrospray deposition is a technique which has not been used for membrane modification up to now. It consists of spraying small drops of polymer solution under a high voltage between the needle containing the solution and the metallic support on which membrane is stuck. The advantage of this process lies in the small quantities of polymer that can be coated on the membrane surface compared with immersion technique. In this study, various quantities (from 2 to 40 μL/cm²) of solutions containing two charged polymers (13 mmol/L of monomer unit), namely polyethyleneimine (PEI) and polystyrene sulfonate (PSS), were sprayed on a negatively charged polyethersulfone membrane (PLEIADE, Orelis Environment). The efficacy of the polymer deposition was then investigated by estimating ion rejection, permeation flux, zeta-potential and contact angle before and after the polymer deposition. Firstly, contact angle (θ) measurements show that the surface hydrophilicity is notably improved by coating both PEI and PSS. Moreover, it was highlighted that the contact angle decreases monotonously with the amount of sprayed solution. Additionally, hydrophilicity enhancement was proved to be better with PSS (from 62 to 35°) than PEI (from 62 to 53°). Values of zeta-potential (ζ were estimated by measuring the streaming current generated by a pressure difference on both sides of a channel made by clamping two membranes. The ζ-values demonstrate that the deposits of PSS (negative at pH=5.5) allow an increase of the negative membrane charge, whereas the deposits of PEI (positive) lead to a positive surface charge. Zeta-potentials measurements also emphasize that the sprayed quantity has little impact on the membrane charge, except for very low quantities (2 μL/m²). The cross-flow filtration of salt solutions containing mono and divalent ions demonstrate that polymer deposition allows a strong enhancement of ion rejection. For instance, it is shown that rejection of a salt containing a divalent cation can be increased from 1 to 20 % and even to 35% by deposing 2 and 4 μL/cm² of PEI solution, respectively. This observation is coherent with the reversal of the membrane charge induced by PEI deposition. Similarly, the increase of negative charge induced by PSS deposition leads to an increase of NaCl rejection from 5 to 45 % due to electrostatic repulsion of the Cl- ion by the negative surface charge. Finally, a notable fall in the permeation flux due to the polymer layer coated at the surface was observed and the best polymer concentration in the sprayed solution remains to be determined to optimize performances.

Keywords: ultrafiltration, electrospray deposition, ion rejection, permeation flux, zeta-potential, hydrophobicity

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Authors: Mohamed Ayoub

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The structures and energetics of various isomeric hydrogen bonded dimers, such as (FH…OC, FH…CO), (FH…CNH, FH…NCH), (FH…N2O, FH…ON2), and (FH…NHCO, FH…OCNH) have been investigated using DFT B3LYP with aug-cc-pVTZ basis set and by natural bond orbital (NBO) analysis. For each isomeric pair we calculated: H-bond energy (ΔEB…H), charge-transfer (QCT), where B is atom bearing lone-pairs in CO, CNH, NCH, N2O, and NHCO, H-bond distances (RB…H), the elongation of HF bond (ΔRHF) and the red-shift of HF stretching frequency (ΔVHF). We conclude that the principle difference in the relative stability between each isomeric pair is attributed to distinctive interaction of carbon and oxygen lone pairs of CO, carbon and nitrogen lone-pairs of CNH and NCH, and nitrogen and oxygen lone pairs of N2O and NHCO into the unfilled antibond on HF (σ*HF).

Keywords: charge transfer, computational chemistry, isomeric hydrogen bond, natural bond orbital

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Authors: H. Medoukali, B. Zegnini

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Insulation techniques in high-voltage cables rely heavily on chemically synapsed polyethylene. The latter may contain manufacturing defects such as small cavities, for example. The presence of the cavity affects the distribution of the electric field at the level of the insulating layer; this change in the electric field is affected by the presence of different space charge densities within the insulating material. This study is carried out by performing simulations to determine the distribution of the electric field inside the insulator. The simulations are based on the creation of a two-dimensional model of a high-voltage cable of 154 kV using the COMSOL Multiphysics software. Each time we study the effect of changing the space charge density of on the electromechanical Constraints.

Keywords: COMSOL multiphysics, electric field, HVDC, microcavities, space charges, XLPE

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Authors: Lishuang Ma

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Charge transfer (CT) complex, also known as Electron donor-acceptor (EDA) complex, has received attentions increasingly in the field of synthetic chemistry community, due to the CT complex can absorb the visible light through the intermolecular charge transfer excited states, various of catalyst-free photochemical transformations under mild visible-light conditions. However, a number of fundamental questions are still ambiguous, such as the origin of visible light absorption, the photochemical and photophysical properties of the CT complex, as well as the detailed mechanism of the radical coupling pathways mediated by CT complex. Since these are critical factors for target-specific design and synthesis of more new-type CT complexes. To this end, theoretical investigations were performed in our group to answer these questions based on multiconfigurational perturbation theory. The photo-induced fluoroalkylation reactions are mediated by CT complexes, which are formed by the association of an acceptor of perfluoroalkyl halides RF−X (X = Br, I) and a suitable donor molecule such as β-naphtholate anion, were chosen as a paradigm example in this work. First, spectrum simulations were carried out by both CASPT2//CASSCF/PCM and TD-DFT/PCM methods. The computational results showed that the broadening spectra in visible light range (360-550nm) of the CT complexes originate from the 1(σπ*) excitation, accompanied by an intermolecular electron transfer, which was also found closely related to the aggregate states of the donor and acceptor. Moreover, from charge translocation analysis, the CT complex that showed larger charge transfer in the round state would exhibit smaller charge transfer in excited stated of 1(σπ*), causing blue shift relatively. Then, the excited-state potential energy surface (PES) was calculated at CASPT2//CASSCF(12,10)/ PCM level of theory to explore the photophysical properties of the CT complexes. The photo-induced C-X (X=I, Br) bond cleavage was found to occur in the triplet state, which is accessible through a fast intersystem crossing (ISC) process that is controlled by the strong spin-orbit coupling resulting from the heavy iodine and bromine atoms. Importantly, this rapid fragmentation process can compete and suppress the backward electron transfer (BET) event, facilitating the subsequent effective photochemical transformations. Finally, the reaction pathways of the radical coupling were also inspected, which showed that the radical chain propagation pathway could easy to accomplish with a small energy barrier no more than 3.0 kcal/mol, which is the key factor that promote the efficiency of the photochemical reactions induced by CT complexes. In conclusion, theoretical investigations were performed to explore the photophysical and photochemical properties of the CT complexes, as well as the mechanism of radical coupling reactions mediated by CT complex. The computational results and findings in this work can provide some critical insights into mechanism-based design for more new-type EDA complexes

Keywords: charge transfer complex, electron transfer, multiconfigurational perturbation theory, radical coupling

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Authors: Peter Thissen

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In this work, we report about the influence of the chemical potential of water on the carbonation reaction of wollastonite (CaSiO3) as model surface of cement and concrete. Total energy calculations based on density functional theory (DFT) combined with kinetic barrier predictions based on nudge elastic band (NEB) method show that the exposure of the water-free wollastonite surface to CO2 results in a barrier-less carbonation. CO2 reacts with the surface oxygen and forms carbonate (CO32-) complexes together with a major reconstruction of the surface. The reaction comes to a standstill after one carbonate monolayer has been formed. In case one water monolayer is covering the wollastonite surface, the carbonation is no more barrier-less, yet ending in a localized monolayer. Covered with multilayers of water, the thermodynamic ground state of the wollastonite completely changes due to a metal-proton exchange reaction (MPER, also called early stage hydration) and Ca2+ ions are partially removed from solid phase into the H2O/wollastonite interface. Mobile Ca2+ react again with CO2 and form carbonate complexes, ending in a delocalized layer. By means of high resolution time-of-flight secondary-ion mass-spectroscopy images (ToF-SIMS), we confirm that hydration can lead to a partially delocalization of Ca2+ ions on wollastonite surfaces. Finally, we evaluate the impact of our model surface results by means of Low Energy Ion Scattering (LEIS) spectroscopy combined with careful discussion about the competing reactions of carbonation vs. hydration.

Keywords: Calcium-silicate, carbonation, hydration, metal-proton exchange reaction

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Authors: Roya Vakili, Lekaa Elhajjmoussa, Barzin Omidi-Shal, Kim Blake

Abstract:

Objective: The purpose of this case report is to highlight the successful treatment of a patient with Coloboma, Heart defect, Atresia choanae, Retarded growth and development, Genital hypoplasia, Ear anomalies/deafness, (CHARGE syndrome) using a vagal nerve stimulator (VNS). Background: This is the first documented case report, to the authors' best knowledge, for a patient with CHARGE syndrome, epilepsy, autism, and postural orthostatic tachycardia syndrome (POTS) that was successfully treated with an implanted VNS therapeutic device. Methodology: The study is a case report. Results: This is the case of a 24-year-old female patient with CHARGE syndrome (non-random association of anomalies Coloboma, Heart defect, Atresia choanae, Retarded growth and development, Genital hypoplasia, Ear anomalies/deafness) and several other comorbidities including refractory epilepsy, Patent Ductus Arteriosus (PDA) and POTS who had significant improvement of her symptoms after VNS implantation. She was a VNS candidate given her longstanding history of drug-resistant epilepsy and current disposition secondary to CHARGE syndrome. Prior to VNS implantation, she experienced three generalized seizures a year and daily POTS-related symptoms. She was having frequent lightheadedness and syncope spells due to a rapid heart rate and low blood pressure. The VNS device was set to detect a rapid heart rate and send appropriate stimulation anytime the heart rate exceeded 20% of the patient’s normal baseline. The VNS device demonstrated frequent elevated heart rates and concurrent VNS release every 8 minutes in addition to the programmed events. Following VNS installation, the patient became more active, alert, and communicative and was able to verbally communicate with words she was unable to say prior. Her GI symptoms also improved, as she was able to tolerate food better orally in addition to her G and J tube, likely another result of the vagal nerve stimulation. Additionally, the patient’s seizures and POTS-related cardiac events appeared to be well controlled. She had prolonged electroencephalogram (EEG) testing, showing no significant change in epileptiform activity. Improvements in the patient’s disposition are believed to be secondary to parasympathetic stimulation, adequate heart rate control, and GI stimulation, in addition to behavioral changes and other benefits via her implanted VNS. Conclusion: VNS showed promising results in improving the patient's quality of life and managing her diverse symptoms, including dysautonomia, POTs, gastrointestinal mobility, cognitive functioning as well seizure control.

Keywords: autism, POTs, CHARGE, VNS

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Authors: M. N. Zelenin, V. S. Mikhailov, R. P. Zhivotovsky

Abstract:

It is known that residual welding deformations give negative effect to processability and operational quality of welded structures, complicating their assembly and reducing strength. Therefore, selection of optimal technology, ensuring minimum welding deformations, is one of the main goals in developing a technology for manufacturing of welded structures. Through years, JSC SSTC has been developing a theory for estimation of welding deformations and practical activities for reducing and compensating such deformations during welding process. During long time a methodology was used, based on analytic dependence. This methodology allowed defining volumetric changes of metal due to welding heating and subsequent cooling. However, dependences for definition of structures deformations, arising as a result of volumetric changes of metal in the weld area, allowed performing calculations only for simple structures, such as units, flat sections and sections with small curvature. In case of complex 3D structures, estimations on the base of analytic dependences gave significant errors. To eliminate this shortage, it was suggested to use finite elements method for resolving of deformation problem. Here, one shall first calculate volumes of longitudinal and transversal shortenings of welding joints using method of analytic dependences and further, with obtained shortenings, calculate forces, which action is equivalent to the action of active welding stresses. Further, a finite-elements model of the structure is developed and equivalent forces are added to this model. Having results of calculations, an optimal sequence of assembly and welding is selected and special measures to reduce and compensate welding deformations are developed and taken.

Keywords: residual welding deformations, longitudinal and transverse shortenings of welding joints, method of analytic dependences, finite elements method

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Authors: Yuxi Zhu, Zhenqian Chen

Abstract:

It is of great interest to investigate the thermal properties of non-precious metal catalysts for Proton exchange membrane fuel cell (PEMFC) based on the thermal management requirements. Due to the low symmetry of materials, to accurately obtain the thermal conductivity of materials, it is necessary to obtain the second and third order force constants by combining density functional theory and machine learning interatomic potential. To be specific, the interatomic force constants are obtained by moment tensor potential (MTP), which is trained by the computational trajectory of Ab initio molecular dynamics (AIMD) at 50, 300, 600, and 900 K for 1 ps each, with a time step of 1 fs in the AIMD computation. And then the thermal conductivity can be obtained by solving the Boltzmann transport equation. In this paper, the thermal transport properties of single metal atom catalysts are studied for the first time to our best knowledge by machine-learning interatomic potential (MLIP). Results show that the single metal atom catalysts exhibit anisotropic thermal conductivities and partially exhibit good thermal conductivity. The average lattice thermal conductivities of G-FeN₄, G-CoN₄ and G-NiN₄ at 300 K are 88.61 W/mK, 205.32 W/mK and 210.57 W/mK, respectively. While other single metal atom catalysts show low thermal conductivity due to their low phonon lifetime. The results also show that low-frequency phonons (0-10 THz) dominate thermal transport properties. The results provide theoretical insights into the application of single metal atom catalysts in thermal management.

Keywords: proton exchange membrane fuel cell, single metal atom catalysts, density functional theory, thermal conductivity, machine-learning interatomic potential

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Authors: Kunj Parikh, S. Bhattacharya, V. Natarajan

Abstract:

TCAD numerical simulation is one of the most tried and tested powerful tools for designing devices in semiconductor foundries worldwide. It has also been used to explain conduction in organic thin films where the processing temperature is often enough to make homogeneous samples (often imperfect, but homogeneously imperfect). In this report, we have presented the results of TCAD simulation in multi-grain thin films. The work has addressed the inhomogeneity in one dimension, but can easily be extended to two and three dimensions. The effect of grain boundaries has mainly been approximated as barriers located at the junction between two adjacent grains. The effect of the value of grain boundary barrier, the bulk traps, and the measurement temperature have been investigated.

Keywords: polycrystalline thin films, space charge limited conduction, Technology Computer-Aided Design (TCAD) simulation, traps

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Authors: Olukunle C. Olawole, Dilip Kumar De

Abstract:

We have modified Richardson-Dushman equation considering thermal expansion of lattice and change of chemical potential with temperature in material. The corresponding modified Richardson-Dushman (MRDE) equation fits quite well the experimental data of thermoelectronic current density (J) vs T from carbon nanotubes. It provides a unique technique for accurate determination of W0 Fermi energy, EF0 at 0 K and linear thermal expansion coefficient of carbon nano-tube in good agreement with experiment. From the value of EF0 we obtain the charge carrier density in excellent agreement with experiment. We describe application of the equations for the evaluation of performance of concentrated solar thermionic energy converter (STEC) with emitter made of carbon nanotube for future applications.

Keywords: carbon nanotube, modified Richardson-Dushman equation, fermi energy at 0 K, charge carrier density

Procedia PDF Downloads 371

Authors: Majid Ali, Xinfang Jin, Victor Eniola, Henning Hoene

Abstract:

The performance of proton exchange membrane (PEM) fuel cells is sensitive to several factors, including power fluctuations, hydrogen utilization, and the quality orientation of the fuel cell stack. In this study, we investigate the impact of these factors on the performance of a PEM fuel cell. We start by analyzing the power fluctuations that are typical in renewable energy systems and their effects on the 50 Watt fuel cell's performance. Next, we examine the hydrogen utilization rate (0-1000 mL/min) and its impact on the cell's efficiency and durability. Finally, we investigate the quality orientation (three different positions) of the fuel cell stack, which can significantly affect the cell's lifetime and overall performance. The basis of our analysis is the utilization of experimental results, which have been further validated by comparing them with simulations and manufacturer results. Our results indicate that power fluctuations can cause significant variations in the fuel cell's voltage and current, leading to a reduction in its performance. Moreover, we show that increasing the hydrogen utilization rate beyond a certain threshold can lead to a decrease in the fuel cell's efficiency. Finally, our analysis demonstrates that the orientation of the fuel cell stack can affect its performance and lifetime due to non-uniform distribution of reactants and products. In summary, our study highlights the importance of considering power fluctuations, hydrogen utilization, and quality orientation in designing and optimizing PEM fuel cell systems. The findings of this study can be useful for researchers and engineers working on the development of fuel cell systems for various applications, including transportation, stationary power generation, and portable devices.

Keywords: fuel cell, proton exchange membrane, renewable energy, power fluctuation, experimental

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Authors: Elif Kalkanli, Constantinos Soutis

Abstract:

The use of textile preform in the advanced fields including aerospace, automotive and marine has exponentially grown in recent years. These preforms offer excellent advantages such as being lightweight and low-cost, and also, their suitability for creating different fiber architectures with different materials whilst improved mechanical properties in certain aspects. In this study, a novel honeycomb core is developed by a 3Dweaving process. The assembly of the layers is achieved thanks to innovative weaving design. Polyester yarn is selected for the 3D woven honeycomb core (3DWHC). The core is used to manufacture a sandwich panel with 2x2 twill glass fiber composite face sheets. These 3DWHC sandwich panels will be tested in three-point bending. The in-plane and out-of-plane (through-the-thickness) mechanical response of the core will be examined as a function of cell size in addition to the flexural response of the sandwich panel. The failure mechanisms of the core and the sandwich skins will be reported in addition to flexural strength and stiffness. Possible engineering applications will be identified.

Keywords: 3D woven, assembly, failure modes, honeycomb sandwich panel

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Authors: Anamitra Ghosh, Neeladri Paul

Abstract:

The present work aims at investigating material combinations and thereby improvising an optimized design of liner-mother plate arrangement and that of the stone box, such that it has low cost, high weldability, sufficiently capable of withstanding the increased amount of corrosive shear and bending loads, and having reduced thermal expansion coefficient at temperatures close to 1000 degrees Celsius. All the above factors have been preliminarily examined using a computational approach via ANSYS Thermo-Structural Computation, a commercial software that uses the Finite Element Method to analyze the response of simulated design specimens of liner-mother plate arrangement and the stone box, to varied bending, shear, and thermal loads as well as to determine the temperature gradients developed across various surfaces of the designs. Finally, the optimized structural designs of the liner-mother plate arrangement and that of the stone box with improved material and better structural and thermal properties are selected via trial-and-error method. The final improvised design is therefore considered to enhance the overall life and reliability of a Direct Charge Transfer Chute that transfers and segregates the hot sinter onto the cooler in a sinter plant.

Keywords: shear, bending, thermal, sinter, simulated, optimized, charge, transfer, chute, expansion, computational, corrosive, stone box, liner, mother plate, arrangement, material

Procedia PDF Downloads 105

Authors: Andreas Lind, Aitor Iriondo Pascual, Dan Hogberg, Lars Hanson

Abstract:

Factory setup lifecycles are most often described and prepared in CAD environments; the preparation is based on experience and inputs from several cross-disciplinary processes. Early in the factory setup preparation, a so-called block layout is created. The intention is to describe a high-level view of the intended factory setup and to claim area reservations and allocations. Factory areas are then blocked, i.e., targeted to be used for specific intended resources and processes, later redefined with detailed factory setup layouts. Each detailed layout is based on the block layout and inputs from cross-disciplinary preparation processes, such as manufacturing sequence, productivity, workers’ workplace requirements, and resource setup preparation. However, this activity is often not carried out with all variables considered simultaneously, which might entail a risk of sub-optimizing the detailed layout based on manual decisions. Therefore, this work aims to realize a digital method for assembly manufacturing layout planning where productivity, area utilization, and ergonomics can be considered simultaneously in a cross-disciplinary manner. The purpose of the digital method is to support engineers in finding optimized designs of detailed layouts for assembly manufacturing factories, thereby facilitating better decisions regarding setups of future factories. Input datasets are company-specific descriptions of required dimensions for specific area reservations, such as defined dimensions of a worker’s workplace, material façades, aisles, and the sequence to realize the product assembly manufacturing process. To test and iteratively develop the digital method, a demonstrator has been developed with an adaptation of existing software that simulates and proposes optimized designs of detailed layouts. Since the method is to consider productivity, ergonomics, area utilization, and constraints from the automatically generated block layout, a multi-objective optimization approach is utilized. In the demonstrator, the input data are sent to the simulation software industrial path solutions (IPS). Based on the input and Lua scripts, the IPS software generates a block layout in compliance with the company’s defined dimensions of area reservations. Communication is then established between the IPS and the software EPP (Ergonomics in Productivity Platform), including intended resource descriptions, assembly manufacturing process, and manikin (digital human) resources. Using multi-objective optimization approaches, the EPP software then calculates layout proposals that are sent iteratively and simulated and rendered in IPS, following the rules and regulations defined in the block layout as well as productivity and ergonomics constraints and objectives. The software demonstrator is promising. The software can handle several parameters to optimize the detailed layout simultaneously and can put forward several proposals. It can optimize multiple parameters or weight the parameters to fine-tune the optimal result of the detailed layout. The intention of the demonstrator is to make the preparation between cross-disciplinary silos transparent and achieve a common preparation of the assembly manufacturing factory setup, thereby facilitating better decisions.

Keywords: factory setup, multi-objective, optimization, simulation

Procedia PDF Downloads 142