Search results for: charge structure

Authors: Rajan Vohra, Ravinder Singh Sawhney, Kunwar Partap Singh

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Electrical charge transport through two basic strands thymine and adenine of DNA have been investigated and analyzed using the jellium model approach. The FFT-2D computations have been performed for semi-empirical Extended Huckel Theory using atomistic tool kit to contemplate the charge transport metrics like current and conductance. The envisaged data is further evaluated in terms of transmission spectrum, HOMO-LUMO Gap and number of electrons. We have scrutinized the behavior of the devices in the range of -2V to 2V for a step size of 0.2V. We observe that both thymine and adenine can act as molecular devices when sandwiched between two gold probes. A prominent observation is a drop in HLGs of adenine and thymine when working as a device as compared to their intrinsic values and this is comparative more visible in case of adenine. The current in the thymine based device exhibit linear increase with voltage in spite of having low conductance. Further, the broader transmission peaks represent the strong coupling of electrodes to the scattering molecule (thymine). Moreover, the observed current in case of thymine is almost 3-4 times than that of observed for adenine. The NDR effect has been perceived in case of adenine based device for higher bias voltages and can be utilized in various future electronics applications.

Keywords: adenine, DNA, extended Huckel, thymine, transmission spectra

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Authors: S. Behnia, S. Fathizadeh, A. Akhshani

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In the recent decades, DNA has increasingly interested in the potential technological applications that not directly related to the coding for functional proteins that is the expressed in form of genetic information. One of the most interesting applications of DNA is related to the construction of nanostructures of high complexity, design of functional nanostructures in nanoelectronical devices, nanosensors and nanocercuits. In this field, DNA is of fundamental interest to the development of DNA-based molecular technologies, as it possesses ideal structural and molecular recognition properties for use in self-assembling nanodevices with a definite molecular architecture. Also, the robust, one-dimensional flexible structure of DNA can be used to design electronic devices, serving as a wire, transistor switch, or rectifier depending on its electronic properties. In order to understand the mechanism of the charge transport along DNA sequences, numerous studies have been carried out. In this regard, conductivity properties of DNA molecule could be investigated in a simple, but chemically specific approach that is intimately related to the Su-Schrieffer-Heeger (SSH) model. In SSH model, the non-diagonal matrix element dependence on intersite displacements is considered. In this approach, the coupling between the charge and lattice deformation is along the helix. This model is a tight-binding linear nanoscale chain established to describe conductivity phenomena in doped polyethylene. It is based on the assumption of a classical harmonic interaction between sites, which is linearly coupled to a tight-binding Hamiltonian. In this work, the Hamiltonian and corresponding motion equations are nonlinear and have high sensitivity to initial conditions. Then, we have tried to move toward the nonlinear dynamics and phase space analysis. Nonlinear dynamics and chaos theory, regardless of any approximation, could open new horizons to understand the conductivity mechanism in DNA. For a detailed study, we have tried to study the current flowing in DNA and investigated the characteristic I-V diagram. As a result, It is shown that there are the (quasi-) ohmic areas in I-V diagram. On the other hand, the regions with a negative differential resistance (NDR) are detectable in diagram.

Keywords: DNA conductivity, Landauer resistance, negative dierential resistance, Chaos theory, mean Lyapunov exponent

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Authors: N. Yaiphaba, Elizabeth C. H.

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YPO₄ nanoparticles codoped with Eu³⁺(5 at.%) and Bi³⁺(0, 1, 3, 5, 7, 10, 12, 15, 20 at.%) have been prepared in poly acrylic acid (PAA)-H₂O medium by hydrothermal synthesis by maintaining a temperature of 180oC. The crystalline structure of as-prepared and 500oC annealed samples transforms from tetragonal (JCPDS-11-0254) to hexagonal phase (JCPDS-42-0082) with increasing concentration of Bi³⁺ ions. However, 900oC annealed samples exhibit tetragonal structure. The crystallite size of the particles varies from 19-50 nm. The luminescence intensity increases at lower concentration of Bi³⁺ ions and then decreases with increasing Bi3+ ion concentrations. The luminescence intensity further increases on annealing at 500oC and 900oC. Further, 900oC annealed samples show sharp increase in luminescence intensity. Moreover, the samples follow bi-exponential decay indicating energy transfer from donor to the activator or non-uniform distribution of ions in the samples. The samples on excitation at 318 nm exhibit near white emission while at 394 nm excitation show emission in the red region. The as-prepared samples are redispersible and have potential applications in display devices, metal ion sensing, biological labelling, etc.

Keywords: charge transfer, sensitizer, activator, annealing

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Authors: Gee-Cheol Kim, Joo-Won Kang

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Structural characteristics of spatial structure are different from that of rahmen structures and it has many factors that are unpredictable experientially. Both horizontal and vertical earthquake should be considered because of seismic behaviour characteristics of spatial structures. This experimental study is conducted about seismic response characteristics of roof structure according to the effect of columns or walls, through scale model of arch structure that has the basic dynamic characteristics of spatial structure. Though remarkable response is not occurred for horizontal direction in the region of higher frequency than the region of frequency that seismic energy is concentrated, relatively large response is occurred in vertical direction. It is proved that seismic response of arch structure with column is varied according to property of column.

Keywords: arch structure, seismic response, shaking table, spatial structure

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Authors: Ömer Tamer, Davut Avcı, Yusuf Atalay

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Novel picolinate complex of manganese(II) ion, [Mn(pic)2] [pic: picolinate or 2-pyridinecarboxylate], was prepared and fully characterized by single crystal X-ray structure determination. The manganese(II) complex was characterized by FT-IR, FT-Raman and UV–Vis spectroscopic techniques. The C=O, C=N and C=C stretching vibrations were found to be strong and simultaneously active in IR and spectra. In order to support these experimental techniques, density functional theory (DFT) calculations were performed at Gaussian 09W. Although the supramolecular interactions have some influences on the molecular geometry in solid state phase, the calculated data show that the predicted geometries can reproduce the structural parameters. The molecular modeling and calculations of IR, Raman and UV-vis spectra were performed by using DFT levels. Nonlinear optical (NLO) properties of synthesized complex were evaluated by the determining of dipole moment (µ), polarizability (α) and hyperpolarizability (β). Obtained results demonstrated that the manganese(II) complex is a good candidate for NLO material. Stability of the molecule arising from hyperconjugative interactions and charge delocalization was analyzed using natural bond orbital (NBO) analysis. The highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO) which is also known the frontier molecular orbitals were simulated, and obtained energy gap confirmed that charge transfer occurs within manganese(II) complex. Molecular electrostatic potential (MEP) for synthesized manganese(II) complex displays the electrophilic and nucleophilic regions. From MEP, the the most negative region is located over carboxyl O atoms while positive region is located over H atoms.

Keywords: DFT, picolinate, IR, Raman, nonlinear optic

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Authors: Mahan Qwamizadeh, Kun Zhou, Zuoqi Zhang, Yong Wei Zhang

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Typical load-bearing biological materials like bone, mineralized tendon and shell, are biocomposites made from both organic (collagen) and inorganic (biomineral) materials. This amazing class of materials with intrinsic internally designed hierarchical structures show superior mechanical properties with regard to their weak components from which they are formed. Extensive investigations concentrating on static loading conditions have been done to study the biological materials failure. However, most of the damage and failure mechanisms in load-bearing biological materials will occur whenever their structures are exposed to dynamic loading conditions. The main question needed to be answered here is: What is the relation between the layout and architecture of the load-bearing biological materials and their dynamic behavior? In this work, a staggered model has been developed based on the structure of natural materials at nanoscale and Finite Element Analysis (FEA) has been used to study the dynamic behavior of the structure of load-bearing biological materials to answer why the staggered arrangement has been selected by nature to make the nanocomposite structure of most of the biological materials. The results showed that the staggered structures will efficiently attenuate the stress wave rather than the layered structure. Furthermore, such staggered architecture is effectively in charge of utilizing the capacity of the biostructure to resist both normal and shear loads. In this work, the geometrical parameters of the model like the thickness and aspect ratio of the mineral inclusions selected from the typical range of the experimentally observed feature sizes and layout dimensions of the biological materials such as bone and mineralized tendon. Furthermore, the numerical results validated with existing theoretical solutions. Findings of the present work emphasize on the significant effects of dynamic behavior on the natural evolution of load-bearing biological materials and can help scientists to design bioinspired materials in the laboratories.

Keywords: load-bearing biological materials, nanostructure, staggered structure, stress wave decay

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Authors: Wiqar Hussain Shah

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The Structural, magnetic and transport behavior of La1-xCaxMnO3+ (x=0.48, 0.50, 0.52 and 0.55 and =0.015) compositions close to charge ordering, was studied through XRD, resistivity, DC magnetization and AC susceptibility measurements. With time and thermal cycling (T<300 K) there is an irreversible transformation of the low-temperature phase from a partially ferromagnetic and metallic to one that is less ferromagnetic and highly resistive. For instance, an increase of resistivity can be observed by thermal cycling, where no effect is obtained for lower Ca concentration. The time changes in the magnetization are logarithmic in general and activation energies are consistent with those expected for electron transfer between Mn ions. The data suggest that oxygen non-stoichiometry results in mechanical strains in this two-phase system, leading to the development of irreversible metastable states, which relax towards the more stable charge-ordered and antiferromagnetic microdomains at the nano-meter size. This behavior is interpreted in terms of strains induced charge localization at the interface between FM/AFM domains in the antiferromagnetic matrix. Charge, orbital ordering and phase separation play a prominent role in the appearance of such properties, since they can be modified in a spectacular manner by external factor, making the different physical properties metastable. Here we describe two factors that deeply modify those properties, viz. the doping concentration and the thermal cycling. The metastable state is recovered by the high temperature annealing. We also measure the magnetic relaxation in the metastable state and also the revival of the metastable state (in a relaxed sample) due to high temperature (800 ) thermal treatment.

Keywords: Rare-earth maganites, nano-structural materials, doping effects on electrical, magnetic properties, competing interactions

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Authors: Romeo Malik, Yashraj Tripathy, Anup Barai

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Transportation safety is a major concern for vehicle electrification on a large-scale. The failure cost of lithium-ion batteries is substantial and is significantly impacted by higher liability and replacement cost. With continuous advancement on the material front in terms of higher energy density, upgrading safety characteristics are becoming more crucial for broader integration of lithium-ion batteries. Understanding and impeding thermal runaway is the prime issue for battery safety researchers. In this study, a comprehensive comparison of thermal runaway mechanisms for two different cathode types, Li(Ni₀.₃Co₀.₃Mn₀.₃)O₂ and Li(Ni₀.₈Co₀.₁₅Al₀.₀₅)O₂ is explored. Both the chemistries were studied for different states of charge, and the various abuse scenarios that lead to thermal runaway is investigated. Abuse tests include mechanical abuse, electrical abuse, and thermal abuse. Batteries undergo thermal runaway due to a series of combustible reactions taking place internally; this is observed as multiple jets of flame reaching temperatures of the order of 1000ºC. The physicochemical characterisation was performed on cells, prior to and after abuse. Battery’s state of charge and chemistry have a significant effect on the flame temperature profiles which is otherwise quantified as heat released. Majority of the failures during transportation is due to these external short circuit. Finally, a mitigation approach is proposed to impede the thermal runaway hazard. Transporting lithium-ion batteries under low states of charge is proposed as a way forward. Batteries at low states of charge have demonstrated minimal heat release under thermal runaway reducing the risk of secondary hazards such as thermal runaway propagation.

Keywords: battery reliability, lithium-ion batteries, thermal runaway characterisation, tomography

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Authors: Ghada Badr, Arwa Alturki

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The biological function of an RNA molecule depends on its structure. The objective of the alignment is finding the homology between two or more RNA secondary structures. Knowing the common functionalities between two RNA structures allows a better understanding and a discovery of other relationships between them. Besides, identifying non-coding RNAs -that is not translated into a protein- is a popular application in which RNA structural alignment is the first step A few methods for RNA structure-to-structure alignment have been developed. Most of these methods are partial structure-to-structure, sequence-to-structure, or structure-to-sequence alignment. Less attention is given in the literature to the use of efficient RNA structure representation and the structure-to-structure alignment methods are lacking. In this paper, we introduce an O(N2) Component-based Pairwise RNA Structure Alignment (CompPSA) algorithm, where structures are given as a component-based representation and where N is the maximum number of components in the two structures. The proposed algorithm compares the two RNA secondary structures based on their weighted component features rather than on their base-pair details. Extensive experiments are conducted illustrating the efficiency of the CompPSA algorithm when compared to other approaches and on different real and simulated datasets. The CompPSA algorithm shows an accurate similarity measure between components. The algorithm gives the flexibility for the user to align the two RNA structures based on their weighted features (position, full length, and/or stem length). Moreover, the algorithm proves scalability and efficiency in time and memory performance.

Keywords: alignment, RNA secondary structure, pairwise, component-based, data mining

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Authors: Rinlee Butch M. Cervera, Princess Stephanie P. Llanos

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Lithium iron phosphate (LiFePO₄) is a potential cathode material for lithium-ion batteries due to its promising characteristics. In this study, pure LiFePO₄ (LFP) and carbon-coated nanograined LiFePO₄ (LFP-C) is synthesized and characterized for its microstructural properties. X-ray diffraction patterns of the synthesized samples can be indexed to an orthorhombic LFP structure with about 63 nm crystallite size as calculated by using Scherrer’s equation. Agglomerated particles that range from 200 nm to 300 nm are observed from scanning electron microscopy images. Transmission electron microscopy images confirm the crystalline structure of LFP and coating of amorphous carbon layer. Elemental mapping using energy dispersive spectroscopy analysis revealed the homogeneous dispersion of the compositional elements. In addition, galvanostatic charge and discharge measurements were investigated for the cathode performance of the synthesized LFP and LFP-C samples. The results showed that the carbon-coated sample demonstrated the highest capacity of about 140 mAhg^-1 as compared to non-coated and micrograined sized commercial LFP.

Keywords: ceramics, energy storage, electrochemical measurements, transmission electron microscope

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Authors: Ioan Rusu

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Let us consider that the entire universe is composed of a single hydrogen atom within which the electron is moving around the proton. In this case, according to classical theories of physics, radiation and photons, respectively, should be absorbed by the electron. Depending on the number of photons absorbed, the electron radius of rotation around the proton is established. Until now, the principle of photon absorption by electrons and the electron transition to a new energy level, namely to a higher radius of rotation around the proton, is not clarified in physics. This paper aims to demonstrate that photons have mass and negative electrostatic charge similar to electrons but infinitely smaller. The experiments which demonstrate this theory are simple: thermal expansion, photoelectric effect and thermonuclear reaction.

Keywords: electrostatic, electron, photon, proton, radiation

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Authors: Prakash Kattire, Rahul Pathare, Nilesh Tawde

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A canopy is an overhead roof structure generally used at the entrance of a building to provide shelter from rain and sun and may also be used for decorative purposes. In this paper, the canopy structure to cover the conveyor line has been studied. Existing most of the canopy structures are made of steel and glass, which makes a heavier structure, so the purpose of this study is to weight and cost optimization of the canopy. To achieve this goal, the materials of construction considered are Polyvinyl chloride (PVC) natural composite, Fiber Reinforced Plastic (FRP), and Structural steel Fe250. Designing and modeling were done in Solid works, whereas Altair Inspire software was used for the optimization of the structure. Through this study, it was found that there is a total 10% weight reduction in the structure with sufficient reserve for structural strength.

Keywords: canopy, composite, FRP, PVC

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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: Harpreet Singh Kainth

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Rubidium salts have been commonly used as an electrolyte to improve the efficiency cycle of Li-ion batteries. In recent years, it has been implemented into the large scale for further technological advances to improve the performance rate and better cyclability in the batteries. X-ray absorption spectroscopy (XAS) is a powerful tool for obtaining the information in the electronic structure which involves the chemical state analysis in the active materials used in the batteries. However, this technique is not well suited for the industrial applications because it needs a synchrotron X-ray source and special sample file for in-situ measurements. In contrast to this, conventional wavelength dispersive X-ray fluorescence (WDXRF) spectrometer is nondestructive technique used to study the chemical shift in all transitions (K, L, M, …) and does not require any special pre-preparation planning. In the present work, the fluorescent Lα, Lβ₁ , Lβ₃,₄ and Lγ₂,₃ X-ray spectra of rubidium in different chemical forms (Rb₂CO₃ , RbCl, RbBr, and RbI) have been measured first time with high resolution wavelength dispersive X-ray fluorescence (WDXRF) spectrometer (Model: S8 TIGER, Bruker, Germany), equipped with an Rh anode X-ray tube (4-kW, 60 kV and 170 mA). In ₃₇Rb compounds, the measured energy shifts are in the range (-0.45 to - 1.71) eV for Lα X-ray peak, (0.02 to 0.21) eV for Lβ₁ , (0.04 to 0.21) eV for Lβ₃ , (0.15 to 0.43) eV for Lβ₄ and (0.22 to 0.75) eV for Lγ₂,₃ X-ray emission lines. The chemical shifts in rubidium compounds have been measured by considering Rb₂CO₃ compounds taking as a standard reference. A Voigt function is used to determine the central peak position of all compounds. Both positive and negative shifts have been observed in L shell emission lines. In Lα X-ray emission lines, all compounds show negative shift while in Lβ₁, Lβ₃,₄, and Lγ₂,₃ X-ray emission lines, all compounds show a positive shift. These positive and negative shifts result increase or decrease in X-ray energy shifts. It looks like that ligands attached with central metal atom attract or repel the electrons towards or away from the parent nucleus. This pulling and pushing character of rubidium affects the central peak position of the compounds which causes a chemical shift. To understand the chemical effect more briefly, factors like electro-negativity, line intensity ratio, effective charge and bond length are responsible for the chemical state analysis in rubidium compounds. The effective charge has been calculated from Suchet and Pauling method while the line intensity ratio has been calculated by calculating the area under the relevant emission peak. In the present work, it has been observed that electro-negativity, effective charge and intensity ratio (Lβ₁/Lα, Lβ₃,₄/Lα and Lγ₂,₃/Lα) are inversely proportional to the chemical shift (RbCl > RbBr > RbI), while bond length has been found directly proportional to the chemical shift (RbI > RbBr > RbCl).

Keywords: chemical shift in L emission lines, bond length, electro-negativity, effective charge, intensity ratio, Rubidium compounds, WDXRF spectrometer

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Authors: Gong Kangming, Zhao Caiqi

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High-rise special-shaped structure, such as main frame structure of the statues, is one of the structure forms in irregular structure widely used. Due to the complex shape of the statue structure, with a large aspect ratio, its wind load value and the overall mechanical properties are very different from the high-rise buildings with the general rules. The paper taking a certain 48 meters high main frame structure of the statue located in Shuangyashan City, Heilongjiang Province, static and dynamic properties are analyzed by the finite element software. Through static and dynamic analysis, it got a number of useful conclusions that have a certain reference value for the analysis and design of the future similar structure.

Keywords: a Buddhism goddess Guanyin body, wind load, dynamic analysis, bolster, node design

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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: Muhammad Liaqat, Hafiz Abdul Samad, Syed Talha Ali Hamdani, Yasir Nawab

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In the current research, the four layers, orthogonal through the thickness, 2D woven, 3D fabric structure was modified to improve the impact resistance of 3D fabric reinforced composites. This was achieved by imparting the auxeticity into four layers through the thickness woven structure. A comparison was made between the standard and modified four layers through the thickness woven structure in terms of auxeticity, penetration and impact resistance. It was found that the modified structure showed auxeticity in both warp and weft direction. It was also found that the penetration resistance of modified sample was less as compared to the standard structure, but impact resistance was improved up to 6.7% of modified four layers through the thickness woven structure.

Keywords: 2D woven, 3D fabrics, auxetic, impact resistance, orthogonal through the thickness

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Authors: Cyril O. Ehi-Eromosele, Ajayi Kayode

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The Li-rich layered metal oxides (LLO) are the most promising candidates for promising electrodes of high energy Li-ion battery (LIB). In literature, these electrode system has either been designed as a hetero-structure of the primary components (composite) or as a core-shell structure with improved electrochemistry reported for both configurations when compared with its primary components. With the on-going efforts to improve on the electrochemical performance of the LIB, it is important to investigate comparatively the structural and electrochemical characteristics of the core-shell like and ‘composite’ forms of these materials with the same compositions and synthesis conditions which could influence future engineering of these materials. Therefore, this study concerns the structural and electrochemical properties of the ‘composite’ and core-shell like LLO cathode materials with the same nominal composition of 0.5Li₂MnO₃-0.5LiNi₀.₅Mn₀.₃Co₀.₂O₂ (LiNi₀.₅Mn₀.₃Co₀.₂O₂ as core and Li₂MnO₃ as the shell). The results show that the core-shell sample (–CS) gave better electrochemical performance than the ‘composite’ sample (–C). Both samples gave the same initial charge capacity of ~300 mAh/g when cycled at 10 mA/g and comparable charge capacity (246 mAh/g for the –CS sample and 240 mAh/g for the –C sample) when cycled at 200 mA/g. However, the –CS sample gave a higher initial discharge capacity at both current densities. The discharge capacity of the –CS sample was 232 mAh/g and 164 mAh/g while the –C sample is 208 mAh/g and 143 mAh/g at the current densities of 10 mA/g and 200 mA/g, respectively. Electrochemical impedance spectroscopy (EIS) results show that the –CS sample generally exhibited a smaller resistance than the –C sample both for the uncycled and after 50th cycle. Detailed structural analysis is on-going, but preliminary results show that the –CS sample had bigger unit cell volume and a higher degree of cation mixing. The thermal stability of the –CS sample was higher than the –C sample. XPS investigation also showed that the pristine –C sample gave a more reactive surface (showing formation of carbonate species to a greater degree) which could result in the greater resistance seen in the EIS result. To reinforce the results obtained for the 0.5Li₂MnO₃-0.5LiNi₀.₅Mn₀.₃Co₀.₃O₂ composition, the same investigations were extended to another ‘composite’ and core-shell like LLO cathode materials also with the same nominal composition of 0.5Li₂MnO₃-0.5LiNi₀.₃Mn₀.₃Co₀.₃O₂. In this case, the aim was to determine the electrochemical performance of the material using a low Ni content (LiNi₀.₃Mn₀.₃Co₀.₃O₂) as the core to clarify the contributions of the core-shell configuration to the electrochemical performance of these materials. Ni-rich layered oxides show active catalytic surface leading to electrolyte oxidation resulting in poor thermal stability and cycle life. Here, the core-shell sample also gave better electrochemical performance than the ‘composite’ sample with 0.5Li₂MnO₃-0.5LiNi₀.₃Mn₀.₃Co₀.₃O₂ composition. Furthermore, superior electrochemical performance was also recorded for the core-shell like spinel modified LLO (0.5Li₂MnO₃-0.45LiNi₀.₅Mn₀.₃Co₀.₂O₂-0.05LiNi₀.₅Mn₁.₅O₄) when compared to the composite system. These results show that the core-shell configuration can generally be used to improve the structural and electrochemical properties of the LLO and spinel modified LLO materials.

Keywords: lithium-ion battery, lithium rich oxide cathode, core-shell structure, composite structure

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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: Pheiroijam Pooja, P. Chinnamuthu

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A novel vertical 1D In2O3/TiO2 nanocolumn (NC) axial heterostructure has been successfully synthesized using Glancing Angle Deposition (GLAD) technique inside E-Beam Evaporator chamber. Field emission scanning electron microscope (FESEM) has been used to evaluate the morphology of the structure grown. The estimated length of In2O3/TiO2 NC is ~250 nm and ~300nm for In2O3 and TiO2 respectively with diameter ~60-90 nm. The surface of the heterostructure is porous in nature which can affect the interfacial wettability properties. The grown structure has been further characterized using X-ray Diffraction (XRD) and UV-Visible absorption measurement. The polycrystalline nature of the sample has been examined using XRD with prominent peaks obtained with phase (101) for anatase TiO2 and (211) for In2O3. Here, 1D axial heterostructure NC thus favors efficient segregation of photo-excited carriers due to their type II band alignment between the constituent materials. Moreover, the 1D nanostructure is known for their large surface area and excellent ionic charge transport property. On exposure to UV light illumination, the surface properties of In2O3/TiO2 NC changes whereby the hydrophobic nature of the heterostructure changes to hydrophilic. As a result, the reversible surface wettability of heterostructure on interaction with UV light can give potential applications as antifogging and self-cleaning surfaces.

Keywords: GLAD, heterostructure, In2O3/TiO2 NC, surface wettability

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Authors: Sebastiana Viphindratin, Silvi Asna

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The under ground economy phenomenon is exist in Indonesia. There are some factors which affect the existence this underground economy activity. One of them is a hierarchy power structure that handles the underground economy existence. The example of the existence of underground economy is the occurring informal market in Indonesia. Malang city is one of the city which has this kind of market. Junk night market (JNM) as an underground economy activity is arising in that city. The JNM is located in Gatot Subroto Sidewalk Street. The JNM is a illegal market which sell thrift, antique, imitation and black market goods. The JNM is interesting topic to be discussed, because this market is running in long time without any policy from local government. The JNM activity has their own “power” that run the market rules. Thus, it is important to analyze how the existence and power structure of JNM actors community are in Malang city. This research using qualitative method with phenomenological approach where we try to understand the phenomenon and related actors deeply. The aim of this research is to know the existence and power structure of JNM actors community in Malang. In JNM, there is no any entry barriers and tax charge from Malang government itself. Price competition also occurs because the buyer can do a bargain with the seller. In maintaining buyer loyalty, the JNM actors also do pre-order system. Even though, this market is an illegal market but the JNM actors also give the goods guarantee (without legal contract) as a formal market. In JNM actor’s community, there is no hierarchy and formal power structure. The role in JNM is managed by informal leaders who come up from the trading activity problems that are sidewalk and parking area dividing. Therefore, can be concluded that even the JNM is illegal market but it can survive with natural market pattern. In JNM development, JNM has positive and negative impact for Malang city. The positive impact of JNM is this market can open a new employment but the negative impact is there is no tax income from that market. Therefore, suggested that the government of Malang city should manage and give appropriate policies in this case.

Keywords: junk night market (JNM), Malang city, underground economy, illegal

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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: Amal A. Al-Kahlawy, Heba H. El-Maghrabi

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Due to the increasing need to environment protection in real time need to energize new materials are under extensive investigations. Between others, TiO2 nanotubes (TNTs) nanocomposite with iron oxide and silver carbonate, are promising alternatives as high-efficiency visible light photocatalyst due to their unique properties and their superior charge transport properties. Our efforts in this domain aim the construction of novel nanocomposite of TiO2NT/Fe2O3@Ag2CO3. The structure, surface morphology, chemical composition and optical properties were characterized by X-ray diffraction (XRD), Raman, Fourier-transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), energy dispersive X-ray spectrometer (EDS), transmission electron microscopy (TEM), selected area electron diffraction (SAED) and UV–vis diffuse reflectance spectroscopy (DRS). XRD results confirm the interaction of TiO2-NT with iron oxide. This novel nanocomposite shows remarkably enhanced performance for phenol compounds photodegradation. The experimental data shows a promising photocatalytic activity. In particular, a maximum value of 450 mg/g was removed within 60 min at solar light irradiation with degradation efficiency of 99.5%. The high photocatalytic activity of the nanocomposite is found to be related to the increased adsorption toward chemical species, enhanced light absorption and efficient charge separation and transfer. Finally, the designed TiO2NT/Fe2O3@Ag2CO3 nanocomposite has a great degree of sustainability and could has a potential application for the industrial treatment of wastewater containing toxic organic materials.

Keywords: nanocomposite, photocatalyst, solar energy, titanium dioxide nanotubes

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Authors: Ryan Brisbin, Hassan Harb, Justin Debow, Hrant Hratchian, Ryan Baxter

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Donor-Acceptor (DA) frameworks are crucial parts of any technology requiring charge transport. This type of behavior is ubiquitous across technologies from semi conductors to solar panels. Currently, most DA systems involve metallic components, but progressive research is being pursued to design fully organic DA systems to be used as both organic semi-conductors and light emitting diodes. These systems are currently comprised of conductive polymers and salts. However, little is known about the effect of various physical aspects (size, torsional angle, electron density) have on the act of reversible charge transfer. Herein, the effect of torsional angle on reductive stability in bis(imino)pyridines is analyzed using a combination of single crystal analysis and electro-chemical peak current ratios from cyclic voltammetry. The computed free energies of reduction and electron attachment points were also investigated through density functional theory and natural ionization orbital theory to gain greater understanding of the global effect torsional angles have on electron transfer in bis(imino)pyridines. Findings indicated that torsional angles are a multi-variable parameter affected by both local steric constraints and resonant electronic contributions. Local steric impacted torsional angles demonstrated a negligible effect on electrochemical reversibility, while resonant affected torsional angles were observed to significantly alter the electrochemical reversibility.

Keywords: cyclic voltammetry, bis(imino)pyridines, structure-activity relationship, torsional angles

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Authors: Asad Naeem, Mohamed Nour Eldin, Jinkoo Kim

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In this study, the seismic performance and life cycle cost (LCC) are evaluated of the structure retrofitted with the damped cable system (DCS). The DCS is a seismic retrofit system composed of a high-strength steel cable and pressurized viscous dampers. The analysis model of the system is first derived using various link elements in SAP2000, and fragility curves of the structure retrofitted with the DCS and viscous dampers are obtained using incremental dynamic analyses. The analysis results show that the residual displacements of the structure equipped with the DCS are smaller than those of the structure with retrofitted with only conventional viscous dampers, due to the enhanced stiffness/strength and self-centering capability of the damped cable system. The fragility analysis shows that the structure retrofitted with the DCS has the least probability of reaching the specific limit states compared to the bare structure and the structure with viscous damper. It is also observed that the initial cost of the DCS method required for the seismic retrofit is smaller than that of the structure with viscous dampers and that the LCC of the structure equipped with the DCS is smaller than that of the structure with viscous dampers.

Keywords: damped cable system, fragility curve, life cycle cost, seismic retrofit, self-centering

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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: Océane Grosset, Charles Pézerat, Jean-Hugh Thomas, Frédéric Ablitzer

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This paper presents a method to take into account the fluid-structure coupling into an inverse method, the Force Analysis Technique (FAT). The FAT method, also called RIFF method (Filtered Windowed Inverse Resolution), allows to identify the force distribution from local vibration field. In order to only identify the external force applied on a structure, it is necessary to quantify the fluid-structure coupling, especially in naval application, where the fluid is heavy. This method can be decomposed in two parts, the first one consists in identifying the fluid-structure coupling and the second one to introduced it in the FAT method to reconstruct the external force. Results of simulations on a plate coupled with a cavity filled with water are presented.

Keywords: aeroacoustics, fluid-structure coupling, inverse methods, naval, turbulent flow

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Authors: Amit Kumar, Archana Gupta, Poonam Tandon, E. D. D’Silva

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Nonlinear optical (NLO) materials are the key materials for the fast processing of information and optical data storage applications. In the last decade, materials showing nonlinear optical properties have been the object of increasing attention by both experimental and computational points of view. Chalcones are one of the most important classes of cross conjugated NLO chromophores that are reported to exhibit good SHG efficiency, ultra fast optical nonlinearities and are easily crystallizable. The basic structure of chalcones is based on the π-conjugated system in which two aromatic rings are connected by a three-carbon α, β-unsaturated carbonyl system. Due to the overlap of π orbitals, delocalization of electronic charge distribution leads to a high mobility of the electron density. On a molecular scale, the extent of charge transfer across the NLO chromophore determines the level of SHG output. Hence, the functionalization of both ends of the π-bond system with appropriate electron donor and acceptor groups can enhance the asymmetric electronic distribution in either or both ground and excited states, leading to an increased optical nonlinearity. In this research, the experimental and theoretical study on the structure and vibrations of (2E)-3-[4-(methylsulfanyl) phenyl]-1-(3-bromophenyl) prop-2-en-1-one (3Br4MSP) is presented. The FT-IR and FT-Raman spectra of the NLO material in the solid phase have been recorded. Density functional theory (DFT) calculations at B3LYP with 6-311++G(d,p) basis set were carried out to study the equilibrium geometry, vibrational wavenumbers, infrared absorbance and Raman scattering activities. The interpretation of vibrational features (normal mode assignments, for instance) has an invaluable aid from DFT calculations that provide a quantum-mechanical description of the electronic energies and forces involved. Perturbation theory allows one to obtain the vibrational normal modes by estimating the derivatives of the Kohn−Sham energy with respect to atomic displacements. The molecular hyperpolarizability β plays a chief role in the NLO properties, and a systematical study on β has been carried out. Furthermore, the first order hyperpolarizability (β) and the related properties such as dipole moment (μ) and polarizability (α) of the title molecule are evaluated by Finite Field (FF) approach. The electronic α and β of the studied molecule are 41.907×10-24 and 79.035×10-24 e.s.u. respectively, indicating that 3Br4MSP can be used as a good nonlinear optical material.

Keywords: DFT, MEP, NLO, vibrational spectra

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