Search results for: MOFs coupling

Authors: Hikari Ryu, Yuki Fukuda, Kento Oishi, Chiharu Igarashi, Shogo Kiryu

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Recently, wireless power transfer has been developed in various fields. Magnetic coupling is popular for feeding power at a relatively short distance and at a lower frequency. Electro-magnetic wave coupling at a high frequency is used for long-distance power transfer. The wireless power transfer has attracted attention in e-textile fields. Rigid batteries are required for many body-worn electric systems at the present time. The technology enables such batteries to be removed from the systems. Flexible coils have been studied for such applications. Coils with a high Q factor are required in the magnetic-coupling power transfer. Antennas with low return loss are needed for the electro-magnetic coupling. Litz wire is so flexible to fabricate coils and antennas sewn on fabric and has low resistivity. In this study, the electric characteristics of some coils and antennas fabricated with the Litz wire by using two sewing techniques are investigated. As examples, a coil and an antenna are described. Both were fabricated with 330/0.04 mm Litz wire. The coil was a planar coil with a square shape. The outer side was 150 mm, the number of turns was 15, and the pitch interval between each turn was 5 mm. The Litz wire of the coil was overstitched with a sewing machine. The coil was fabricated as a receiver coil for a magnetic coupled wireless power transfer. The Q factor was 200 at a frequency of 800 kHz. A wireless power system was constructed by using the coil. A power oscillator was used in the system. The resonant frequency of the circuit was set to 123 kHz, where the switching loss of power FETs was small. The power efficiencies were 0.44 – 0.99, depending on the distance between the transmitter and receiver coils. As an example of an antenna with a sewing technique, a fractal pattern antenna was stitched on a 500 mm x 500 mm fabric by using a needle punch method. The pattern was the 2nd-oder Vicsec fractal. The return loss of the antenna was -28 dB at a frequency of 144 MHz.

Keywords: e-textile, flexible coils and antennas, Litz wire, wireless power transfer

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Authors: Aldilla Damayanti Purnama Ratri, Hendri Subakti, Buldan Muslim

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Ionosphere’s anomalies as an effect of earthquake activity is a phenomenon that is now being studied in seismo-ionospheric coupling. Generally, variation in the ionosphere caused by earthquake activity is weaker than the interference generated by different source, such as geomagnetic storms. However, disturbances of geomagnetic storms show a more global behavior, while the seismo-ionospheric anomalies occur only locally in the area which is largely determined by magnitude of the earthquake. It show that the earthquake activity is unique and because of its uniqueness it has been much research done thus expected to give clues as early warning before earthquake. One of the research that has been developed at this time is the approach of seismo-ionospheric-coupling. This study related the state in the lithosphere-atmosphere and ionosphere before and when earthquake occur. This paper choose the total electron content in a vertical (VTEC) in the ionosphere as a parameter. Total Electron Content (TEC) is defined as the amount of electron in vertical column (cylinder) with cross-section of 1m2 along GPS signal trajectory in ionosphere at around 350 km of height. Based on the analysis of data obtained from the LAPAN agency to identify abnormal signals by statistical methods, obtained that there are an anomaly in the ionosphere is characterized by decreasing of electron content of the ionosphere at 1 TECU before the earthquake occurred. Decreasing of VTEC is not associated with magnetic storm that is indicated as an earthquake precursor. This is supported by the Dst index showed no magnetic interference.

Keywords: earthquake, DST Index, ionosphere, seismoionospheric coupling, VTEC

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Authors: Yongyu Duo, Xiaogang Liu, Qingrui Yue

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The anchor plays a critical role in the utilization of the tensile strength of carbon fiber-reinforced polymer (CFRP) plate when it is applied for the prestressed retrofitted and cable structures. In this paper, the anchor behavior of planar clamping anchor (PCA) under different interface treatment forms and normal pressures was investigated by the uniaxial static tensile test. Two interface treatment forms were adopted, including pure friction and the coupling action of friction and bonding. The results indicated that the load-bearing capacity of PCA could be obviously improved by the coupling action of friction and bonding compared with the action of pure friction. Under the normal pressure of 11 MPa, 22 MPa, and 33 MPa, the load-bearing capacity of PCA was enhanced by 164.61%, 68.40%, and 52.78%, respectively, and the tensile strength of the CFRP plate was fully exploited when the normal pressure reached 44 MPa. In addition, the experimental coefficient of static friction between the galling CFRP plate and a sandblasted steel plate was in the range of 0.28-0.30, corresponding to various normal pressure. Moreover, the failure mode was determined by the interface treatment form and normal pressure. The research in this paper has important guiding significance to optimize the design of the mechanical clamping anchor, contributing to promoting the application of CFRP plate in reinforcement and cable structure.

Keywords: PCA, CFRP plate, interface treatment form, normal pressure, friction, coupling action

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Authors: Mohan T. Harish, Masson Lauriane, Sreevalsa Kolathayar

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Environmental issues raise alarm in the constructional field which implies a need for exploring new construction materials derived from the waste and residual products. This paper presents a detailed review of the alternatives approaches employed in the construction field using plastic waste in mixture with mixed with fillers. A detailed analysis of the plastic waste used in concrete, with soil, sand, clay and natural residues like sawdust, rice husk etc are presented. The different process carried forward was also discussed along with the scrutiny of the change in mechanical properties. The effect of coupling agents in the proposed mixture has been appraised in detail which gives implications for its future application in the field of plastic waste with viable materials in composite construction blocks.

Keywords: plastic waste, composite materials, construction block, concrete, natural residue, coupling agent

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Authors: Mohsin Ejaz, Shiao-Wei Kuo

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The growing production and exploitation of fossil fuels have placed human society in serious environmental issues. As a result, it's critical to design efficient and eco-friendly energy production and storage techniques. Porous organic polymers (POPs) are multi-dimensional porous network materials developed through the formation of covalent bonds between different organic building blocks that possess distinct geometries and topologies. POPs have tunable porosities and high surface area making them a good candidate for an effective electrode material in energy storage applications. Herein, we prepared a fully benzoxazine-based porous organic polymers (TPA–DHTP–BZ POP) through sonogashira coupling of dihydroxyterephthalaldehyde (DHPT) and triphenylamine (TPA) containing benzoxazine (BZ) monomers. Firstly, both BZ monomers (TPA-BZ-Br and DHTP-BZ-Ea) were synthesized by three steps, including Schiff base, reduction, and mannich condensation reaction. Finally, the TPA–DHTP–BZ POP was prepared through the sonogashira coupling reaction of brominated monomer (TPA-BZ-Br) and ethynyl monomer (DHTP-BZ-Ea). Fourier transform infrared (FTIR) and solid-state nuclear magnetic resonance (NMR) spectroscopy confirmed the successful synthesis of monomers as well as POP. The porosity of TPA–DHTP–BZ POP was investigated by the N₂ absorption technique and showed a Brunauer–Emmett–Teller (BET) surface area of 196 m² g−¹, pore size 2.13 nm and pore volume of 0.54 cm³ g−¹, respectively. The TPA–DHTP–BZ POP experienced thermal ring-opening polymerization, resulting in poly (TPA–DHTP–BZ) POP having strong inter and intramolecular hydrogen bonds formed by phenolic groups and Mannich bridges, thereby enhancing CO₂ capture and supercapacitive performance. The poly(TPA–DHTP–BZ) POP demonstrated a remarkable CO₂ capture of 3.28 mmol g−¹ and a specific capacitance of 67 F g−¹ at 0.5 A g−¹. Thus, poly(TPA–DHTP–BZ) POP could potentially be used for energy storage and CO₂ capture applications.

Keywords: porous organic polymer, benzoxazine, sonogashira coupling, CO₂, supercapacitor

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Authors: Chandra Gupt Porwal, Preeti C. Porwal

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Transient data reveals much about the machine's condition that steady-state data cannot. New technologies make this information much more available for evaluating the mechanical integrity of a machine train. Recent surveys at various stations indicate that simplicity is preferred over completeness in machine audits throughout the power generation industry. This is most clearly shown by the number of rotating machinery predictive maintenance programs in which only steady-state vibration amplitude is trended while important transient vibration data is not even acquired. Efforts have been made to explain what transient data is, its importance, the types of plots used for its display, and its effective utilization for analysis. In order to demonstrate the value of measuring transient data and its practical application in rotating machinery for resolving complex and persistent issues with turbine generators, the author presents a few case studies that highlight the presence of rotor instabilities due to the shaft moving towards the bearing centre in a 100 MM LMZ unit located in the Northern Capital Region (NCR), heavy misalignment noticed—especially after 2993 rpm—caused by loose coupling bolts, which prevented the machine from being synchronized for more than four months in a 250 MW KWU unit in the Western Region (WR), and heavy preload noticed at Intermediate pressure turbine (IPT) bearing near HP- IP coupling, caused by high points on coupling faces at a 500 MW KWU unit in the Northern region (NR), experienced at Indian power plants.

Keywords: transient data, steady-state-data, intermediate -pressure-turbine, high-points

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Authors: Md. Asaduzzaman

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A Silicon-on-insulator (SOI) perfectly vertical fibre-to-chip grating coupler is proposed and designed based on engineered subwavelength structures. The high directionality of the coupler is achieved by implementing step gratings to realize asymmetric diffraction and by applying effective index variation with auxiliary ultra-subwavelength gratings. The proposed structure is numerically analysed by using two-dimensional Finite Difference Time Domain (2D FDTD) method and achieves 96% (-0.2 dB) coupling efficiency and 39 nm 1-dB bandwidth. This highly efficient GC is necessary for applications where coupling efficiency between the optical fibre and nanophotonics waveguide is critically important, for instance, experiments of the quantum photonics integrated circuits. Such efficient and broadband perfectly vertical grating couplers are also significantly advantageous in highly dense photonic packaging.

Keywords: diffraction grating, FDTD, grating couplers, nanophotonic

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Authors: Jiahe Ru, Yan Pang, Zhaomiao Liu

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Necking processes of the Janus droplet generation in the cross-junction microchannels are experimentally and theoretically investigated. The two dispersed phases that are simultaneously shear by continuous phases are liquid paraffin wax and 100cs silicone oil, in which 80% glycerin aqueous solution is used as continuous phases. According to the variation of minimum neck width and thinning rate, the necking process is divided into two stages, including the two-dimensional extrusion and the three-dimensional extrusion. In the two-dimensional extrusion stage, the evolutions of the tip extension length for the two discrete phases begin with the same trend, and then the length of liquid paraffin is larger than silicone oil. The upper and lower neck interface profiles in Janus necking process are asymmetrical when the tip extension velocity of paraffin oil is greater than that of silicone oil. In the three-dimensional extrusion stage, the neck of the liquid paraffin lags behind that of the silicone oil because of the higher surface tension, and finally, the necking fracture position gradually synchronizes. When the Janus droplets pinch off, the interfacial tension becomes positive to drive the neck thinning. The interface coupling of the three phases can cause asymmetric necking of the neck interface, which affects the necking time and, ultimately, the droplet volume. This paper mainly investigates the thinning dynamics of the liquid-liquid interface in confined microchannels. The revealed results could help to enhance the physical understanding of the droplet generation phenomenon.

Keywords: neck interface, interface coupling, janus droplets, multiphase flow

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Authors: A. Shahsavar, Z. Jakub

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Due to the outstanding properties of the 2D metal-organic frameworks (MOF), intensive computational and experimental studies have been done. However, the lack of fundamental studies of MOFs on the graphene backbone is observed. This work studies Fe and Ni as metal and tetracyanoquinodimethane (TCNQ) with a high electron affinity as an organic linker functionalized on graphene. Here we present DFT calculations results to unveil the electronic and magnetic properties of iron and nickel-TCNQ physisorbed on graphene. Adsorption and Fermi energies, structural, and magnetic properties will be reported. Our experimental observations prove Fe- and NiTCNQ@Gr/Ir(111) are thermally highly stable up to 500 and 250°C, respectively, making them promising materials for single-atom catalysts or high-density storage media.

Keywords: DFT, graphene, MTCNQ, self-assembly

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Authors: Montree Bunruanses, Preecha Yupapin

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In this work, the quantum material called Amrita (elixir) is made from top-down gold into nanometer particles by fusing 99% gold with a laser and mixing it with drinking water using the atmospheric water (AWG) production system, which is made of water with air. The high energy laser power destroyed the four natural force bindings from gravity-weak-electromagnetic and strong coupling forces, where finally it was the purified Bose-Einstein condensate (BEC) states. With this method, gold atoms in the form of spherical single crystals with a diameter of 30-50 nanometers are obtained and used. They were modulated (activated) with a frequency generator into various matrix structures mixed with AWG water to be used in the upstream conversion (quantum reversible) process, which can be applied on humans both internally or externally by drinking or applying on the treated surfaces. Doing both space (body) and time (mind) will go back to the origin and start again from the coupling of space-time on both sides of time at fusion (strong coupling force) and push out (Big Bang) at the equilibrium point (singularity) occurs as strings and DNA with neutrinos as coupling energy. There is no distortion (purification), which is the point where time and space have not yet been determined, and there is infinite energy. Therefore, the upstream conversion is performed. It is reforming DNA to make it be purified. The use of Amrita is a method used for people who cannot meditate (quantum meditation). Various cases were applied, where the results show that the Amrita can make the body and the mind return to their pure origins and begin the downstream process with the Big Bang movement, quantum communication in all dimensions, DNA reformation, frequency filtering, crystal body forming, broadband quantum communication networks, black hole forming, quantum consciousness, body and mind healing, etc.

Keywords: quantum materials, quantum meditation, quantum reversible, Bose-Einstein condensate

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Authors: Hu-Jiang Shi, Li-Juan Zhu

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The implication of 5-hydroxytryptamine 2C receptor (5-HT2CR) in affective behaviors is a topic of debate, and the underlying mechanisms remain largely unclear. Here, we elucidate that the interaction between hippocampal neuronal nitric oxide synthase (nNOS) and carboxy-terminal PDZ ligand of nNOS (CAPON) contributes to the disruption of hippocampal excitation-inhibition (E/I) balance, which is responsible for the anxiety- and depressive-like behaviors caused by chronic stress-related 5-HT2CR signaling deficiency. In detail, activation or inhibition of 5-HT2CR by CP809101 or SB242084 modulates nNOS-CAPON interaction by influencing intracellular Ca²⁺ release. Notably, the dissociation of nNOS-CAPON abolishes SB242084-induced anxiety- and depressive-like behaviors, as well as the reduction in extracellular signal-regulated kinase (ERK)/cAMP-response element binding protein (CREB)/synapsin signaling and SNARE complex assembly. Furthermore, nNOS-CAPON blockers restore the impairments caused by SB242084, including the reduction in SNARE assembly-mediated γ-aminobutyric acid (GABA) vesicle release and a consequent shift of the E/I balance toward excitation in CA3 pyramidal neurons. Conclusively, our findings disclose the regulatory role of 5-HT2CR in anxiety- and depressive-like behaviors and highlight the hippocampal nNOS-CAPON coupling-triggered E/I imbalance as a pivotal cellular event underpinning the behavioral consequences of 5-HT2CR inhibition.

Keywords: 5-HT2CR, anxiety, depression, nNOS-CAPON coupling, excitation-inhibition balance, neurotransmitter release

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Authors: Roghaye Behroozi

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The development of functionalized metal complexes and nanomaterials has gained significant attention due to their potential in catalyzing selective oxidation and coupling reactions. These catalysts play a crucial role in various industrial and pharmaceutical processes, enhancing the efficiency, selectivity, and sustainability of chemical reactions. This research aims to design and synthesize new functionalized metal complexes and nanomaterials to explore their catalytic applications in the selective oxidation of alcohols and coupling reactions, focusing on improving yield, selectivity, and catalyst reusability. The study involves the synthesis of a nickel Schiff base complex stabilized within 41-MCM as a heterogeneous catalyst. A Schiff base ligand derived from glycine was used to create a tin (IV) metal complex characterized through spectroscopic techniques and computational analysis. Additionally, iron-based magnetic nanoparticles functionalized with melamine were synthesized for catalytic evaluation. Lastly, a palladium (IV) complex was prepared, and its oxidative stability was analyzed. The nickel Schiff base catalyst showed high selectivity in converting primary and secondary alcohols to aldehydes and ketones, with yields ranging from 73% to 90%. The tin (IV) complex demonstrated accurate structural and electronic properties, with consistent results between experimental and computational data. The melamine-functionalized iron nanoparticles exhibited efficient catalytic activity in producing triazoles, with enhanced reaction speed and reusability. The palladium (IV) complex displayed remarkable stability and low reactivity towards C–C bond formation due to its symmetrical structure. The synthesized metal complexes and nanomaterials demonstrated significant potential as efficient, selective, and reusable catalysts for oxidation and coupling reactions. These findings pave the way for developing environmentally friendly and cost-effective catalytic systems for industrial applications.

Keywords: catalysts, Schiff base complexes, metal-organic frameworks, oxidation reactions, nanoparticles, reusability

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Authors: S. Nqayi, B. Sondezi

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A rare-earth-based Sm₂MnRuO₆₊δ (SMRO) double perovskite was prepared using a high-temperature solid-state reaction. The structural, morphological, chemical, thermodynamic, and magnetic properties were measured with X-ray diffraction (XRD), energy dispersive spectroscopy (EDS), X-ray photoemission spectroscopy (XPS), and vibrating sample magnetometer (VSM), respectively. The XRD revealed a tetragonal structure belonging to the I4/mmm space group, number 139, with linear Mn−O−Ru bonds. Replacing the well-studied alkaline earth metal with a rare-earth element increased the Mn-O bond length difference between the shorter equatorial (Mn-Oab) and the axial (Mn-Oc) bonds by approximately 6.3%. The elemental composition showed an O-rich double perovskite with a Ru deficit, which encourages the formation of a Ru⁶⁺ (d²) state. XPS spectra of Sm-3d, Ru-3d, and Mn-2p revealed the coexistence of a double oxidation state for each cation; Sm²⁺, Sm³⁺, Ru³⁺, Ru⁶⁺, Mn²⁺ , and Mn³⁺, in varying proportions. Entropy studies showed drastic ordering of spins at low temperatures (up to 12.4 K), whilst increasing temperatures above this point resulted in a drastic increase of disorder of the spins (up to 43.26 K), beyond which a constant slope of entropy is observed. Magnetic measurements revealed two magnetic ground states at TN = 12.4 K and TC = 43.3 K ordering antiferromagnetically (AFM) and ferromagnetically (FM), respectively. Kneller fit further showed that the materials become completely paramagnetic at TB = 88.1 K, (the blocking temperature). The existence of ferromagnetic (FM) super-exchange coupling in this work originating from Mn³⁺ (t³₂𝓰e¹𝓰)−O−Ru³⁺ (t⁵₂𝓰e⁰𝓰) and Mn²⁺ (t³₂𝓰e²𝓰−O−Ru⁶⁺ (t²₂𝓰e⁰𝓰) which plays an important role in suppressing the Mn/Ru−O−Mn/Ru antiferromagnetic (AFM) interactions.

Keywords: solid-state reaction, super-exchange coupling, ferromagnetic, Kneller’s law, entropy

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Authors: Carlos Oliveira Santiago Filho, Ciro Egoavil, Eduardo Oliveira, Jéferson Galdino, Moises Galileu, Tiago Oliveira Correa

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Transfer of Electrical Energy through resonant inductive magnetic coupling is demonstrated experimentally in a system containing coil primary for transmission and secondary reception. The topology used in the prototype of the Class-E amplifier, has been identified as optimal for power transfer applications. Characteristic of the inductor and the load are defined by the requirements of the resonant inductive system. The frequency limitation the of circuit restricts unloaded “Q-Factor”, quality factor of the coils and thus the link efficiency. With a suitable circuit, copper coil unloaded Q-Factors of over 1,000 can be achieved in the low Mhz region, enabling a cost-effective high Q coil assembly. The circuit is capable system capable of transmitting energy with direct current to load efficiency above 60% at 2 Mhz.

Keywords: magnetic induction, transfer of electrical energy, magnetic coupling, Q-Factor

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Authors: Ashish Bohre, Blaž Likozar, Saikat Dutta, Dionisios G. Vlachos, Basudeb Saha

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Graphene oxide, decorated with surface oxygen functionalities, has emerged as a sustainable alternative to precious metal catalysts for many reactions. Herein, we report for the first time that graphene oxide becomes super active for C-C coupling upon incorporation of multilayer crystalline features, highly oxidized surface, Brønsted acidic functionalities and defect sites on the surface and edges via modified oxidation. The resulting improved graphene oxide (IGO) demonstrates superior activity to commonly used framework zeolites for upgrading of low carbon biomass furanics to long carbon chain aviation fuel precursors. A maximum 95% yield of C15 fuel precursor with high selectivity is obtained at low temperature (60 C) and neat conditions via hydroxyalkylation/alkylation (HAA) of 2-methylfuran (2-MF) and furfural. The coupling of 2-MF with carbonyl molecules ranging from C3 to C6 produced the precursors of carbon numbers 12 to 21. The catalyst becomes inactive in the 4th cycle due to the loss of oxygen functionalities, defect sites and multilayer features; however, regains comparable activity upon regeneration. Extensive microscopic and spectroscopic characterization of the fresh and reused IGO is presented to elucidate high activity of IGO and to establish a correlation between activity and surface and structural properties. Kinetic Monte Carlo (KMC) and density functional theory (DFT) calculations are presented to further illustrate the surface features and the reaction mechanism.

Keywords: methacrylic acid, itaconic acid, biomass, monomer, solid base catalyst

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Authors: Jehad Al Dallal

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Software engineers apply different measures to quantify the quality of software design. These measures consider artifacts developed at low or high level software design phases. The results are used to point to design weaknesses and to indicate design points that have to be restructured. Understanding the relationship among the quality measures and among the design quality aspects considered by these measures is important to interpreting the impact of a measure for a quality aspect on other potentially related aspects. In addition, exploring the relationship between quality measures helps to explain the impact of different quality measures on external quality aspects, such as reliability and maintainability. In this paper, we report a replication study that empirically explores the correlation between six well known and commonly applied design quality measures. These measures consider several quality aspects, including complexity, cohesion, coupling, and inheritance. The results indicate that inheritance measures are weakly correlated to other measures, whereas complexity, coupling, and cohesion measures are mostly strongly correlated.  

Keywords: quality attribute, quality measure, software design quality, Spearman correlation

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Authors: S. Ravichandra, D. V. L. N. Somayajulu

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Requirement of stakeholders for adding more details to the database is the main cause of the schema evolution in the relational database. Further, this schema evolution causes the instability to the database. Hence, it is aimed to define a metric suite for schema evolution of a relational database. The metric suite will calculate the metrics based on the features of the database, analyse the queries on the database and measures the coupling, cohesion and component dependencies of the schema for existing and evolved versions of the database. This metric suite will also provide an indicator for the problems related to the stability and usability of the evolved database. The degree of change in the schema of a database is presented in the forms of graphs that acts as an indicator and also provides the relations between various parameters (metrics) related to the database architecture. The acquired information is used to defend and improve the stability of database architecture. The challenges arise in incorporating these metrics with varying parameters for formulating a suitable metric suite are discussed. To validate the proposed metric suite, an experimentation has been performed on publicly available datasets.

Keywords: cohesion, coupling, entropy, metric suite, schema evolution

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Authors: Daniel Martin Fellows, Sean P. Walton, Jennifer Thompson, Oubay Hassan, Ella Quigley, Kevin Tinkham

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Fire performance is a crucial aspect to consider when designing cladding products, and testing this performance is extremely expensive. Appropriate use of numerical simulation of fire performance has the potential to reduce the total number of fire tests required when designing a product by eliminating poor-performing design ideas early in the design phase. Due to the complexity of fire and the large spectrum of failures it can cause, multi-disciplinary models are needed to capture the complex fire behavior and its structural effects on its surroundings. Working alongside Tata Steel U.K., the authors have focused on completing a coupled CFD-FEA simulation model suited to test Polyisocyanurate (PIR) based sandwich panel products to gain confidence before costly experimental standards testing. The sandwich panels are part of a thermally insulating façade system primarily for large non-domestic buildings. The work presented in this paper compares two coupling methodologies of a replicated physical experimental standards test LPS 1181-1, carried out by Tata Steel U.K. The two coupling methodologies that are considered within this research are; one-way and two-way. A one-way coupled analysis consists of importing thermal data from the CFD solver into the FEA solver. A two-way coupling analysis consists of continuously importing the updated changes in thermal data, due to the fire's behavior, to the FEA solver throughout the simulation. Likewise, the mechanical changes will also be updated back to the CFD solver to include geometric changes within the solution. For CFD calculations, a solver called Fire Dynamic Simulator (FDS) has been chosen due to its adapted numerical scheme to focus solely on fire problems. Validation of FDS applicability has been achieved in past benchmark cases. In addition, an FEA solver called ABAQUS has been chosen to model the structural response to the fire due to its crushable foam plasticity model, which can accurately model the compressibility of PIR foam. An open-source code called FDS-2-ABAQUS is used to couple the two solvers together, using several python modules to complete the process, including failure checks. The coupling methodologies and experimental data acquired from Tata Steel U.K are compared using several variables. The comparison data includes; gas temperatures, surface temperatures, and mechanical deformation of the panels. Conclusions are drawn, noting improvements to be made on the current coupling open-source code FDS-2-ABAQUS to make it more applicable to Tata Steel U.K sandwich panel products. Future directions for reducing the computational cost of the simulation are also considered.

Keywords: fire engineering, numerical coupling, sandwich panels, thermo fluids

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Authors: Manel Brichni, Abdelhak-Djamel Seriai

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Systems are increasingly complex. To reduce their complexity, an abstract view of the system can simplify its development. To overcome this problem, we propose a method to decompose systems into subsystems while reducing their coupling. These subsystems represent components. Consisting of an existing object-oriented systems, the main idea of our approach is based on modelling as graphs all entities of an oriented object source code. Such modelling is easy to handle, so we can apply restructuring algorithms based on graph metrics. The particularity of our approach consists in integrating in addition to standard metrics, such as coupling and cohesion, some graph metrics giving more precision during the components identication. To treat this problem, we relied on the ROMANTIC approach that proposed a component-based software architecture recovery from an object oriented system.

Keywords: software reengineering, software component and interfaces, metrics, graphs

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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: Tai Yuan Yu, Pei-Jen Wang

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A simulation scheme of rotational motions for predictions of bump-type gas foil bearings operating at steady-state is proposed; and, the scheme is based on multi-physics coupling computer aided engineering packages modularized with computational fluid dynamic model and structure elasticity model to numerically solve the dynamic equation of motions of a hydrodynamic loaded shaft supported by an elastic bump foil. The bump foil is assumed to be modelled as infinite number of Hookean springs mounted on stiff wall. Hence, the top foil stiffness is constant on the periphery of the bearing housing. The hydrodynamic pressure generated by the air film lubrication transfers to the top foil and induces elastic deformation needed to be solved by a finite element method program, whereas the pressure profile applied on the top foil must be solved by a finite element method program based on Reynolds Equation in lubrication theory. As a result, the equation of motions for the bearing shaft are iteratively solved via coupling of the two finite element method programs simultaneously. In conclusion, the two-dimensional center trajectory of the shaft plus the deformation map on top foil at constant rotational speed are calculated for comparisons with the experimental results.

Keywords: computational fluid dynamics, fluid structure interaction multi-physics simulations, gas foil bearing, load capacity

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Authors: Tai Yuan Yu, Pei-Jen Wang

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Oil-free turbomachinery is considered one of the critical technologies for future green power generation systems as rotor machinery systems. Oil-free technology allows clean, compact, and maintenance-free working, and gas foil bearings, abbreviated as GFBs, are important for the technology. Since the first applications in the auxiliary power units and air cycle machines in the 1970s, obvious improvement has been created to the computational models for dynamic rotor behavior. However, many technical issues are still poorly understood or remain unsolved, and some of those are thermal management and the pattern of how pressure will be distributed in bearing clearance. This paper presents a three-dimensional, abbreviated as 3D, fluid-structure interaction model of single pad foil bearings and three pad foil bearings to predict bearing working behavior that researchers could compare characteristics of those. The coupling analysis model involves dynamic working characteristics applied to all the gas film and mechanical structures. Therefore, the elastic deformation of foil structure and the hydrodynamic pressure of gas film can both be calculated by a finite element method program. As a result, the temperature distribution pattern could also be iteratively solved by coupling analysis. In conclusion, the working fluid state in a gas film of various pad forms of bearings working characteristic at constant rotational speed for both can be solved for comparisons with the experimental results.

Keywords: fluid-structure interaction, multi-physics simulations, gas foil bearing, oil-free, transient thermo-hydrodynamic

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Authors: Masoud Safdari, Jacob Fish

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Despite vast amount of existing theoretical knowledge, the implementation of a universal multiscale modeling, analysis, and simulation software framework remains challenging. Existing multiscale software and solutions are often domain-specific, closed-source and mandate a high-level of experience and skills in both multiscale analysis and programming. Furthermore, tools currently existing for Atomistic-to-Continuum (AtC) multiscaling are developed with the assumptions such as accessibility of high-performance computing facilities to the users. These issues mentioned plus many other challenges have reduced the adoption of multiscale in academia and especially industry. In the current work, we introduce Multiscale Hub (MsHub), an effort towards making AtC more accessible through cloud services. As a joint effort between academia and industry, MsHub provides a universal web-enabled framework for practical multiscaling. Developed on top of universally acclaimed scientific programming language Python, the package currently provides an open-source, comprehensive, easy-to-use framework for AtC coupling. MsHub offers an easy to use interface to prominent molecular dynamics and multiphysics continuum mechanics packages such as LAMMPS and MFEM (a free, lightweight, scalable C++ library for finite element methods). In this work, we first report on the design philosophy of MsHub, challenges identified and issues faced regarding its implementation. MsHub takes the advantage of a comprehensive set of tools and algorithms developed for AtC that can be used for a variety of governing physics. We then briefly report key AtC algorithms implemented in MsHub. Finally, we conclude with a few examples illustrating the capabilities of the package and its future directions.

Keywords: atomistic, continuum, coupling, multiscale

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Authors: Thuy Phuong Nhat Tran, Ashutosh Thakur, Toshiaki Taniike

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Recently, covalently linked graphene oxide frameworks (GOFs) have attracted considerable attention in gas absorbance and water purification as well-defined microporous materials. In spite of their potential advantages such as a controllable pore dimension, adjustable hydrophobicity, and structural stability, these materials have been scarcely employed in heterogeneous catalysis. Here we demonstrate a novel and facile method to synthesize Pd nanoparticles (NPs) confined in a GOF (Pd@GOF). The GOF with uniform interlayer space was obtained by the intercalation of diboronic acid between graphene oxide layers. It was found that Pd NPs were generated inside the graphitic gallery spaces of the GOF, and thus, formed Pd NPs were well-dispersed with a narrow particle size distribution. The synthesized Pd@GOF emerged as an efficient nanocatalyst based on its superior performance (product yield and recyclability) toward Suzuki-Miyaura cross-coupling reaction in both polar and apolar solvents, which has been hardly observed for previously reported graphene-based Pd nanocatalysts. Furthermore, the rational comparison of the catalytic performance between two kinds of Pd@GOF (Pd NPs encapsulated in a diboronic ester-intercalated GOF and in a monoboronic ester-intercalated GOF) firmly confirmed the essential role of a rigid framework design in the stabilization of Pd NPs. Based on these results, the covalently assembled GOF was proposed as a promising scaffold for hosting noble metal NPs to construct desired metal@GOF nanocatalysts with improved activity and durability.

Keywords: graphene oxide framework, palladium nanocatalyst, pore confinement, Suzuki-Miyaura cross-coupling reaction

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Authors: Ayla Roberta Galaco, Juliana Fonseca De Lima, Osvaldo Antonio Serra

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Coordination polymers, also known as metal-organic frameworks (MOFs) or lanthanoide organic frameworks (LOFs) have been reported due of their promising applications in gas storage, separation, catalysis, luminescence, magnetism, drug delivery, and so on. As a type of organic–inorganic hybrid materials, the properties of coordination polymers could be chosen by deliberately selecting the organic and inorganic components. LOFs have received considerable attention because of their properties such as porosity, luminescence, and magnetism. Methods such as solvothermal synthesis are important as a strategy to control the structural and morphological properties as well as the composition of the target compounds. In this work the first solvothermal synthesis was employed to obtain the compound [Y0.4,Yb0.4,Er0.2(dmf)(for)(H2O)(tft)], by using terephthalic acid (tft) and oxalic acid, decomposed in formate (for), as ligands; Yttrium, Ytterbium and, Erbium as metal centers, in DMF and water for 4 days under 160 °C. The semi-rigid terephthalic acid (dicarboxylic) coordinates with Ln3+ ions and also is possible to form a polyfunctional bridge. On the other hand, oxalate anion has no high-energy vibrational groups, which benefits the excitation of Yb3+ in upconversion process. It was observed that the compounds with water molecules in the coordination sphere of the lanthanoide ions cause lower crystalline properties and change the structure of the LOF (1D, 2D, 3D). In the FTIR, the bands at 1589 and 1500 cm-1 correspond to the asymmetric stretching vibration of –COO. The band at 1383 cm-1 is assigned to the symmetric stretching vibration of –COO. Single crystal X-ray diffraction study reveals an infinite 3D coordination framework that crystalizes in space group P21/c. The other three products, [TR(chel)(ofd)0,5(H2O)2], where TR= Eu3+, Y3, and Yb3+/Er3+ were obtained by using 1, 2-phenylenedioxydiacetic acid (ofd) and chelidonic acid (chel) as organic ligands. Thermal analysis shows that the lanthanoide organic frameworks do not collapse at temperatures below 250 °C. By the polycrystalline X-ray diffraction patterns (PXRD) it was observed that the compounds with Eu3+, Y3+, and Yb3+/Er3+ ions are isostructural. From PXRD patterns, high crystallinity can be noticed for the complexes. The final products were characterized by single X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), energy dispersive spectroscopy (EDS) and thermogravimetric analysis (TGA). The X-ray diffraction (XRD) is an effective method to investigate crystalline properties of synthesized materials. The solid crystal obtained in the synthesis show peaks at 2θ < 10°, indicating the MOF formation. The chemical composition of LOFs was also confirmed by EDS.

Keywords: isostructural, lanthanoids, lanthanoids organic frameworks (LOFs), metal organic frameworks (MOFs), thermogravimetry, X-Ray diffraction

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Authors: Vladimir Stojanović, Marko D. Petković

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The vibration of a complex bogie system that moves on along the high order shear deformable beam on a viscoelastic foundation is studied. The complex bogie system has been modeled by elastically connected rigid bars on an identical supports. Elastic coupling between bars is introduced to simulate rigidly or flexibly (transversal or/and rotational) connection. Identical supports are modeled as a system of attached spring and dashpot to the bar on one side and interact with the beam through the concentrated mass on the other side. It is assumed that the masses and the beam are always in contact. New analytically determined critical velocity of the system is presented. It is analyzed the case when the complex bogie system exceeds the minimum phase velocity of waves in the beam when the vibration of the system may become unstable. Effect of an elastic coupling between bars on the stability of the system has been analyzed. The instability regions are found for the complex bogie system by applying the principle of the argument and D-decomposition method.

Keywords: Reddy-Bickford beam, D-decomposition method, principle of argument, critical velocity

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Authors: Sabrine Ammar, Mohamed Tahar Bhiri

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Automatic planning has a de facto standard language called Planning Domain Definition Language (PDDL) for describing planning problems. It aims to formalize the planning problems described by the concept of state space. PDDL-related dynamic analysis tools, namely planners and validators, are insufficient for verifying and validating PDDL descriptions. Indeed, these tools made it possible to detect errors a posteriori by means of test activity. In this paper, we recommend a formal approach coupling the two languages Event-B and PDDL, for automatic planning. Event-B is used for formal modeling by stepwise refinement with mathematical proofs of planning problems. Thus, this paper proposes a refinement strategy allowing to obtain reliable PDDL descriptions from an ultimate Event-B model correct by construction. The ultimate Event-B model, correct by construction which is supposed to be translatable into PDDL, is automatically translated into PDDL using our MDE Event-B2PDDL tool.

Keywords: code generation, event-b, PDDL, refinement strategy, translation rules

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Authors: Sara Honarparast, Omar Chaallal

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Reinforced concrete (RC) coupled shear walls (CSWs) are very effective structural systems in resisting lateral loads due to winds and earthquakes and are particularly used in medium- to high-rise RC buildings. However, most of existing old RC structures were designed for gravity loads or lateral loads well below the loads specified in the current modern seismic international codes. These structures may behave in non-ductile manner due to poorly designed joints, insufficient shear reinforcement and inadequate anchorage length of the reinforcing bars. This has been the main impetus to investigate an appropriate strengthening method to address or attenuate the deficiencies of these structures. The objective of this paper is to twofold: (i) evaluate the seismic performance of existing reinforced concrete coupled shear walls under reversed cyclic loading; and (ii) investigate the seismic performance of RC CSWs strengthened with externally bonded (EB) carbon fiber reinforced polymer (CFRP) sheets. To this end, two CSWs were considered as follows: (a) the first one is representative of old CSWs and therefore was designed according to the 1941 National Building Code of Canada (NBCC, 1941) with conventionally reinforced coupling beams; and (b) the second one, representative of new CSWs, was designed according to modern NBCC 2015 and CSA/A23.3 2014 requirements with diagonally reinforced coupling beam. Both CSWs were simulated using ANSYS software. Nonlinear behavior of concrete is modeled using multilinear isotropic hardening through a multilinear stress strain curve. The elastic-perfectly plastic stress-strain curve is used to simulate the steel material. Bond stress–slip is modeled between concrete and steel reinforcement in conventional coupling beam rather than considering perfect bond to better represent the slip of the steel bars observed in the coupling beams of these CSWs. The old-designed CSW was strengthened using CFRP sheets bonded to the concrete substrate and the interface was modeled using an adhesive layer. The behavior of CFRP material is considered linear elastic up to failure. After simulating the loading and boundary conditions, the specimens are analyzed under reversed cyclic loading. The comparison of results obtained for the two unstrengthened CSWs and the one retrofitted with EB CFRP sheets reveals that the strengthening method improves the seismic performance in terms of strength, ductility, and energy dissipation capacity.

Keywords: carbon fiber reinforced polymer, coupled shear wall, coupling beam, finite element analysis, modern code, old code, strengthening

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Authors: Justin Zhengjie Tan, Yang Zhao

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Adiabatic Rapid Passage, a popular method of achieving population inversion, is studied in a Rabi dimer model in the presence of noise which acts as a dissipative environment. The integration of the multi-Davydov D2 Ansatz into the time-dependent variational framework enables us to model the intricate quantum system accurately. By influencing the system with a driving field strength resonant with the energy spacing, the probability of adiabatic rapid passage, which is modelled after the Landau Zener model, can be derived along with several other observables, such as the photon population. The effects of a dissipative environment can be reproduced by coupling the system to a common phonon mode. By manipulating the strength and frequency of the driving field, along with the coupling strength of the phonon mode to the qubits, we are able to control the qubits and photon dynamics and subsequently increase the probability of Adiabatic Rapid Passage happening.

Keywords: quantum electrodynamics, adiabatic rapid passage, Landau-Zener transitions, dissipative environment

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Authors: Dahia Chibouti, Benoit Trouette, Eric Chenier

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With the development of micro-electro-mechanical systems (MEMS), understanding fluid flow and heat transfer at the micrometer scale is crucial. In the case where the flow characteristic length scale is narrowed to around ten times the mean free path of gas molecules, the classical fluid mechanics and energy equations are still valid in the bulk flow, but particular attention must be paid to the gas/solid interface boundary conditions. Indeed, in the vicinity of the wall, on a thickness of about the mean free path of the molecules, called the Knudsen layer, the gas molecules are no longer in local thermodynamic equilibrium. Therefore, macroscopic models based on the continuity of velocity, temperature and heat flux jump conditions must be applied at the fluid/solid interface to take this non-equilibrium into account. Although these macroscopic models are widely used, the assumptions on which they depend are not necessarily verified in realistic cases. In order to get rid of these assumptions, simulations at the molecular scale are carried out to study how molecule interaction with walls can change the fluid flow and heat transfers at the vicinity of the walls. The developed approach is based on a kind of heterogeneous multi-scale method: micro-domains overlap the continuous domain, and coupling is carried out through exchanges of information between both the molecular and the continuum approaches. In practice, molecular dynamics describes the fluid flow and heat transfers in micro-domains while the Navier-Stokes and energy equations are used at larger scales. In this framework, two kinds of micro-simulation are performed: i) in bulk, to obtain the thermo-physical properties (viscosity, conductivity, ...) as well as the equation of state of the fluid, ii) close to the walls to identify the relationships between the slip velocity and the shear stress or between the temperature jump and the normal temperature gradient. The coupling strategy relies on an implicit formulation of the quantities extracted from micro-domains. Indeed, using the results of the molecular simulations, a Bayesian regression is performed in order to build continuous laws giving both the behavior of the physical properties, the equation of state and the slip relationships, as well as their uncertainties. These latter allow to set up a learning strategy to optimize the number of micro simulations. In the present contribution, the first results regarding this coupling associated with the learning strategy are illustrated through parametric studies of convergence criteria, choice of basis functions and noise of input data. Anisothermic flows of a Lennard Jones fluid in micro-channels are finally presented.

Keywords: multi-scale, microfluidics, micro-channel, hybrid approach, coupling

Procedia PDF Downloads 166