Search results for: charge coupling

Authors: Niru Chowdhury, Subhankar Bedanta, Alexander Weber, Thomas Brueckel

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We show the effect of interlayer coupling on magnetization reversal in purely dipolar coupled magnetic multilayers. Longitudinal magneto-optic Kerr microscopy (LMOKE) has been performed on [Co(10nm)/Al2O3(t)/Co(10nm)] for various thicknesses of Al2O3(t). We will show that inter-layer coupling interactions lead to layer-by-layer reversal in the magnetic multilayers. Also transverse component of magnetization was observed for higher thickness of the spacer layer.

Keywords: Interlayer coupling, Magnetic domains, Magneto – Optic Kerr effect microscopy, Magnetization reversal, Magnetic thin film

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Authors: Mouna Abarkan, Abdelillah Byou, Nacer M'Sirdi, El Hossain Abarkan

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This paper presents the estimation of the state of charge of the battery using two types of observers. The battery model used is the combination of a voltage source, which is the open circuit battery voltage of a strength corresponding to the connection of resistors and electrolyte and a series of parallel RC circuits representing charge transfer phenomena and diffusion. An adaptive observer applied to this model is proposed, this observer to estimate the battery state of charge of the battery is based on EFK and sliding mode that is known for their robustness and simplicity implementation. The results are validated by simulation under MATLAB/Simulink and implemented in Arduino-LabView.

Keywords: model of the battery, adaptive sliding mode observer, the EFK observer, estimation of state of charge, SOC, implementation in Arduino/LabView

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Authors: M. Soltan Rezaee, M. R. Ghazavi, A. Najafi, W.-H. Liao

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Generally, different rods in shaft systems can be misaligned based on the mechanical system usages. These rods can be linked together via U-coupling easily. The system is self-stimulated and may cause instabilities due to the inherent behavior of the coupling. In this study, each rod includes an elastic shaft with an angular stiffness and structural damping. Moreover, the mass of shafts is considered via attached solid disks. The impact of the system architecture and shaft mass on the instability of such mechanism are studied. Stability charts are plotted via a method based on Floquet theory. Eventually, the unstable points have been found and analyzed in detail. The results show that stabilizing the driveline is feasible by changing the system characteristics which include shaft mass and architecture.

Keywords: coupling, mechanical systems, oscillations, rotating shafts

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Authors: Li Li, Lei Wang, Chenglin Du, Mengxin Ren, Xinzheng Zhang, Wei Cai, Jingjun Xu

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Strong coupling between excitons of quantum dots and plasmons in nanocavites can be realized at room temperature due to the strong confinement of the plasmon fields, which offers building blocks for quantum information systems or ultralow-power switches and lasers. In this work, by using cathodoluminescence, ultrastrong coupling with Rabi splitting above 1 eV between breathing plasmons in Aluminum metal-insulator-metal (MIM) cavity and excited state of CdZnS/ZnS quantum dots was reported in near-UV spectrum. Analytic analysis and full-wave electromagnetic simulations provide the evidence for the strong coupling and confirm the hybridization of the QDs exciton and LSP breathing mode. This study opens the way for new emerging applications based on strongly coupled light-matter states all over the visible region down to ultra-violet frequencies.

Keywords: breathing mode, plasmonics, quantum dot, strong coupling, ultraviolet

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Authors: Alpana Tiwari, N. K. Gaur

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We have incorporated the translational rotational (TR) coupling effects in the framework of three body force shell model (TSM) to develop an extended TSM (ETSM). The dynamical matrix of ETSM has been applied to compute the phonon frequencies of orientationally disordered mixed crystal (ND4Br)x(KBr)1-x in (q00), (qq0) and (qqq) symmetry directions for compositions 0.10≤x≤0.50 at T=300K.These frequencies are plotted as a function of wave vector k. An unusual acoustic mode softening is found along symmetry directions (q00) and (qq0) as a result of translation-rotation coupling.

Keywords: orientational glass, phonons, TR-coupling, lattice dynamics

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Authors: Surjyakanta Rana, Sreekantha B. Jonnalagadda

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Synthesis of well distributed Pd nanoparticles (3 – 7 nm) on organo amine-functionalized graphene is reported, which demonstrated excellent catalytic activity towards Suzuki coupling reaction. The active material was characterized by X-ray diffraction (XRD), BET surface area, X-ray photoelectron spectra (XPS), Fourier-transfer infrared spectroscopy (FTIR), Raman spectra, Scanning electron microscope (SEM), Transmittance electron microscopy (TEM) analysis and HRTEM. FT-IR revealed that the organic amine functional group was successfully grafted onto the graphene oxide surface. The formation of palladium nanoparticles was confirmed by XPS, TEM and HRTEM techniques. The catalytic activity in the coupling reaction was superb with 100% conversion and 98 % yield and also activity remained almost unaltered up to six cycles. Typically, an extremely high turnover frequency of 185,078 h-1 is observed in the C-C Suzuki coupling reaction using organo di-amine functionalized graphene as catalyst.

Keywords: Di-amine, graphene, Pd nanoparticle, suzuki coupling

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Authors: Tobias Horstmann, Thomas Le Garrec, Daniel-Ciprian Mincu, Emmanuel Lévêque

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Despite the efficiency and low dissipation of the stream-collide formulation of the Lattice Boltzmann (LB) algorithm, which is nowadays implemented in many commercial LBM solvers, there are certain situations, e.g. mesh transition, in which a classical finite-volume or finite-difference formulation of the LB algorithm still bear advantages. In this paper, we present an algorithm that combines the node-based streaming of the distribution functions with a second-order finite volume discretization of the advection term of the BGK-LB equation on a uniform D2Q9 lattice. It is shown that such a coupling is possible for a multi-domain approach as long as the overlap, or buffer zone, between two domains, is achieved on at least 2Δx. This also implies that a direct coupling (without buffer zone) of a stream-collide and finite-volume LB algorithm on a single grid is not stable. The critical parameter in the coupling is the CFL number equal to 1 that is imposed by the stream-collide algorithm. Nevertheless, an explicit filtering step on the finite-volume domain can stabilize the solution. In a further investigation, we demonstrate how such a coupling can be used for mesh transition, resulting in an intrinsic conservation of mass over the interface.

Keywords: algorithm coupling, finite volume formulation, grid refinement, Lattice Boltzmann method

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Authors: Shasline Gedeon, Tiffany W. Ardley, Ying Wang, Nathan J. Gesmundo, Katarina A. Sarris, Ana L. Aguirre

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Drug discovery and delivery involve drug targeting, an approach that helps find a drug against a chosen target through high throughput screening and other methods by way of identifying the physical properties of the potential lead compound. Physical properties of potential drug candidates have been an imperative focus since the unveiling of Lipinski's Rule of 5 for oral drugs. Throughout a compound's journey from discovery, clinical phase trials, then becoming a classified drug on the market, the desirable properties are optimized while minimizing/eliminating toxicity and undesirable properties. In the pharmaceutical industry, the ability to generate molecules in parallel with maximum efficiency is a substantial factor achieved through sp²-sp² carbon coupling reactions, e.g., Suzuki Coupling reactions. These reaction types allow for the increase of aromatic fragments onto a compound. More recent literature has found benefits to decreasing aromaticity, calling for more sp³-sp² carbon coupling reactions instead. The objective of this project is to provide a comparison between various sp³-sp² carbon coupling methods and reaction conditions, collecting data on production of the desired product. There were four different coupling methods being tested amongst three cores and 4-5 installation groups per method; each method ran under three distinct reaction conditions. The tested methods include the Photoredox Decarboxylative Coupling, the Photoredox Potassium Alkyl Trifluoroborate (BF3K) Coupling, the Photoredox Cross-Electrophile (PCE) Coupling, and the Weix Cross-Electrophile (WCE) Coupling. The results concluded that the Decarboxylative method was very difficult in yielding product despite the several literature conditions chosen. The BF3K and PCE methods produced competitive results. Amongst the two Cross-Electrophile coupling methods, the Photoredox method surpassed the Weix method on numerous accounts. The results will be used to build future libraries.

Keywords: drug discovery, high throughput chemistry, photoredox chemistry, sp³-sp² carbon coupling methods

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Authors: Siamak Dawazdah Emami, Amin Khodaei, Harith Bin Ahmad, Hairul A. Adbul-Rashid

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The Fano resonance effect on plasmonic nanoparticle materials results in such materials possessing a number of unique optical properties, and the potential applicability for sensing, nonlinear devices and slow-light devices. A Fano resonance is a consequence of coherent interference between superradiant and subradiant hybridized plasmon modes. Incident light on subradiant modes will initiate excitation that results in superradiant modes, and these superradient modes possess zero or finite dipole moments alongside a comparable negligible coupling with light. This research work details the derivation of an electrodynamics coupling model for the interaction of dipolar transitions and radiation via plasmonic nanoclusters such as quadrimers, pentamers and heptamers. The directivity calculation is analyzed in order to qualify the redirection of emission. The geometry of a configured array of nanostructures strongly influenced the transmission and reflection properties, which subsequently resulted in the directivity of each antenna being related to the nanosphere size and gap distances between the nanospheres in each model’s structure. A well-separated configuration of nanospheres resulted in the structure behaving similarly to monomers, with spectra peaks of a broad superradiant mode being centered within the vicinity of 560 nm wavelength. Reducing the distance between ring nanospheres in pentamers and heptamers to 20~60 nm caused the coupling factor and charge distributions to increase and invoke a subradiant mode centered within the vicinity of 690 nm. Increasing the outside ring’s nanosphere distance from the centered nanospheres caused the coupling factor to decrease, with the coupling factor being inversely proportional to cubic of the distance between nanospheres. This phenomenon led to a dramatic decrease of the superradiant mode at a 200 nm distance between the central nanosphere and outer rings. Effects from a superradiant mode vanished beyond a 240 nm distance between central and outer ring nanospheres.

Keywords: fano resonance, optical antenna, plasmonic, nano-clusters

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Authors: Shanshan Guo, Xiaoying Zhu, Dominik Jańczewski, Koon Gee Neoh

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Surface charge and wettability are two prominent physical factors governing cell adhesion and have been extensively studied in the literature. However, a comparison between the two driving forces in terms of their independent and cooperative effects in affecting cell adhesion is rarely explored on a systematic and quantitative level. Herein, we formulate a protocol which allows two-dimensional and independent control over both surface charge and wettability. This protocol enables the unambiguous comparison of the effects of these two properties on cell adhesion. This strategy is implemented by controlling both the relative thickness of polyion layers in the layer-by-layer assembly and the polyion side chain chemical structures. The 2D property matrix spans surface isoelectric point ranging from 5 to 9 and water contact angle from 35º to 70º, with other interferential factors (e.g. roughness) eliminated. The interplay between these two surface variables influences 3T3 fibroblast cell adhesion. The results show that both surface charge and wettability have an effect on its adhesion. The combined effects of positive charge and hydrophilicity led to the highest cell adhesion whereas negative charge and hydrophobicity led to the lowest cell adhesion. Our design strategy can potentially form the basis for studying the distinct behaviors of electrostatic force or wettability driven interfacial phenomena and serving as a reference in future studies assessing cell adhesion to surfaces with known charge and wettability within the property range studied here.

Keywords: cell adhesion, layer-by-layer, surface charge, surface wettability

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Authors: Partha P. Gopmandal, Somnath Bhattacharyya, Naren Bag

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In this article, we have studied the effect of pH-regulated surface charge on the electroosmotic flow (EOF) through nanochannel filled with binary symmetric electrolyte solution. The channel wall possesses either an acidic or a basic functional group. Going beyond the widely employed Debye-Huckel linearization, we develop a mathematical model based on Nernst-Planck equation for the charged species, Poisson equation for the induced potential, Stokes equation for fluid flow. A finite volume based numerical algorithm is adopted to study the effect of key parameters on the EOF. We have computed the coupled governing equations through the finite volume method and our results found to be in good agreement with the analytical solution obtained from the corresponding linear model based on low surface charge condition or strong electrolyte solution. The influence of the surface charge density, reaction constant of the functional groups, bulk pH, and concentration of the electrolyte solution on the overall flow rate is studied extensively. We find the effect of surface charge diminishes with the increase in electrolyte concentration. In addition for strong electrolyte, the surface charge becomes independent of pH due to complete dissociation of the functional groups.

Keywords: electroosmosis, finite volume method, functional group, surface charge

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Authors: C. Rajalakshmi, Vibin Ipe Thomas

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Sonogashira coupling reactions are widely employed in the synthesis of molecules of biological and pharmaceutical importance. Copper catalyzed Sonogashira coupling reactions are gaining importance owing to the low cost and less toxicity of copper as compared to the palladium catalyst. In the present work, a detailed computational study has been carried out on the Sonogashira coupling reaction between aryl halides and terminal alkynes catalyzed by Copper (I) species with trans-1, 2 Diaminocyclohexane as ligand. All calculations are performed at Density Functional Theory (DFT) level, using the hybrid Becke3LYP functional. Cu and I atoms are described using an effective core potential (LANL2DZ) for the inner electrons and its associated double-ζ basis set for the outer electrons. For all other atoms, 6-311G+* basis set is used. We have identified that the active catalyst species is a neutral 3-coordinate trans-1,2 diaminocyclohexane ligated Cu (I) alkyne complex and found that the oxidative addition and reductive elimination occurs in a single step proceeding through one transition state. This is owing to the ease of reductive elimination involving coupling of Csp2-Csp carbon atoms and the less stable Cu (III) intermediate. This shows the mechanism of copper catalyzed Sonogashira coupling reactions are quite different from those catalyzed by palladium. To gain further insights into the mechanism, substrates containing various functional groups are considered in our study to traverse their effect on the feasibility of the reaction. We have also explored the effect of ligand on the catalytic cycle of the coupling reaction. The theoretical results obtained are in good agreement with the experimental observation. This shows the relevance of a combined theoretical and experimental approach for rationally improving the cross-coupling reaction mechanisms.

Keywords: copper catalysed, density functional theory, reaction mechanism, Sonogashira coupling

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Authors: E. Kolvari, N. Koukabi, A. Sabet, A. Fakhraee, M. Ramezanpour

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A green and efficient method for oxidation of thiols to the corresponding disulfides is reported using free nano-iron oxide in the H2O2 and methanol as solvent at room tempereture. H2O2 is anoxidant for S-S coupling variety aromatic of thiols to corresponding disulfide in the presence of supported iron oxide as recoverable catalyst. This reaction is clean, fast, mild and easy work-up with no side reaction.

Keywords: thiol, disulfide, free nano-iron oxide, H2O2, oxidation, coupling

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Authors: Jan Doutreloigne

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This paper describes two methods for the reduction of the peak input current during the boosting of Dickson charge pumps. Both methods are implemented in the fully integrated Dickson charge pumps of a high-voltage display driver chip for smart-card applications. Experimental results reveal good correspondence with Spice simulations and show a reduction of the peak input current by a factor of 6 during boosting

Keywords: bi-stable display driver, Dickson charge pump, high-voltage generator, peak current reduction, sub-pump boosting, variable frequency boosting

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Authors: Sanjit Kumar Paul, A. A. Mamun, M. R. Amin

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The Linear propagation of the dust-acoustic wave in a dusty plasma consisting of Boltzmann distributed electrons and ions and mobile charge fluctuating positive dust grains has been investigated by employing the reductive perturbation method. It has been shown that the dust charge fluctuation is a source of dissipation and its responsible for the formation of the dust-acoustic waves in such a dusty plasma. The basic features of such dust-acoustic waves have been identified. It has been proposed to design a new laboratory experiment which will be able to identify the basic features of the dust-acoustic waves predicted in this theoretical investigation.

Keywords: dust acoustic waves, dusty plasma, Boltzmann distributed electrons, charge fluctuation

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Authors: Sirapat Lookrak, Anol Paisal

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Space debris has numerous manifestations, including ferro-metalize and non-ferrous. The electric field will induce negative charges to split from positive charges inside the space debris. In this research, we focus only on conducting materials. The assumption is that the electric charge density of a conducting surface is proportional to the electric field on that surface due to Gauss's Law. We are trying to find the induced charge density from an external electric field perpendicular to a conducting spherical surface. An object is a sphere on which the external electric field is not uniform. The electric field is, therefore, considered locally. The localised spherical surface is a tangent plane, so the Gaussian surface is a very small cylinder, and every point on a spherical surface has its own cylinder. The electric field from a circular electrode has been calculated in near-field and far-field approximation and shown Explanation Touchless maneuvering space debris orbit properties. The electric charge density calculation from a near-field and far-field approximation is done.

Keywords: near-field approximation, far-field approximation, localized Gauss’s law, electric charge density

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Authors: K. D. Chandrasekhar, H. C. Wu, D. J. Hsieh, B. J. Song, J. -Y. Lin, J. L. Her, L. Z. Deng, M. Gooch, C. W. Chu, H. D. Yang

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Stress-mediated coupling of electrical and magnetic dipoles in a single phase multiferroic is rare. Pb₂MnO₄ belong to multi-piezo crystal class with the space group P⁻42₁

Keywords: multiferroic, multipiezo, Pb₂MnO₄, spin-flip

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Authors: Carolin Anna Joy, Rohith K. R, Rehin Sulay, Parvathy Santhoshkumar, G.Anil Kumar, Vibin Ipe Thomas

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Ullmann coupling reactions are gaining great relevance owing to their contribution in the synthesis of biologically and pharmaceutically important compounds. Palladium and many other heavy metals have proven their excellent ability in coupling reaction, but the toxicity matters. The first-row transition metal also possess toxicity, except in the case of iron and manganese. The suitability of manganese as a catalyst is achieving great interest in oxidation, reduction, C-H activation, coupling reaction etc. In this presentation, we discuss the thermo chemistry of ligand free manganese catalyzed C-O coupling reaction between phenol and aryl halide for the synthesis of biaryl ethers using Density functional theory techniques. The mechanism involves an oxidative addition-reductive elimination step. The transition state for both the step had been studied and confirmed using Intrinsic Reaction Coordinate (IRC) calculation. The barrier height for the reaction had also been calculated from the rate determining step. The possibility of other mechanistic way had also been studied. To achieve further insight into the mechanism, substrate having various functional groups is considered in our study to direct their effect on the feasibility of the reaction.

Keywords: Density functional theory, Molecular Modeling, ligand free, biaryl ethers, Ullmann coupling

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Authors: Navneet Dabra, Jasbir S. HUndal

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Hetero-structured nano-composite thin film of Ba0.5Sr0.5TiO3/Bi0.9La0.1Fe0.9Mn0.1O3 (BST/BLFM) has been prepared by chemical solution deposition method with various BST to BLFM thickness ratios. These films have been deposited over on p-type Si (100) substrate. These samples exhibited low leakage current, large grain size and uniform distribution of particles. The maximum remanent polarization (Pr) was achieved in the heterostructures with thickness ratio of 2.65. The dielectric tenability, electric hysteresis (P-E), ME coupling coefficient, magnetic hysteresis (M-H), ferromagnetic exchange interaction and magnetoelectric measurements were carried out. Field Emission Scanning Electron Microscopy has been employed to investigate the surface morphology of these heterostructured nano-composite films.

Keywords: magnetoelectric, Schottky emission, interface coupling, dielectric tenability, electric hysteresis (P-E), ME coupling coefficient, magnetic hysteresis (M-H)

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Authors: Ming-Chu Yin, Ping-An Du

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The shielding ability of a shielding cavity is affected greatly by its resonances, which include resonance modes and frequencies. The equivalent circuit method and numerical method of transmission line matrix (TLM) are used to analyze the effect of aperture-cavity coupling on electromagnetic resonances of a cavity with an aperture in this paper. Both theoretical and numerical results show that the resonance modes of a shielding cavity with an aperture can be considered as the combination of cavity and aperture inherent resonance modes with resonance frequencies shifting, and the reason of this shift is aperture-cavity coupling. Because aperture sizes are important parameters to aperture-cavity coupling, variation rules of electromagnetic resonances of a shielding cavity with its aperture sizes are given, which will be useful for the design of shielding cavities.

Keywords: aperture-cavity coupling, equivalent circuit method, resonances, shielding equipment

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Authors: Nebbat El Amine

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The void is a dust free region inside the dust cloud in the plasma. It is found that the dust grain charge variation lead to the extension of the void. Moreover, for bigger dust grains, it is seen that the wave-like structure recedes when charge variation is dealt with. Furthermore, as the grain-grain distance is inversely proportional to density, the grain-grain interaction gets more important for a denser dust population and is to be included in momentum equation. For the result indicate above, the plasma is considered non viscous. But in fact, it’s not always true. Some authors measured experimentally the viscosity of this background and found that the viscosity of dusty plasma increase with background gas pressure. In this paper, we tack account the viscosity of the fluid, and we compare the result with that found in the recent work.

Keywords: voids, dusty plasmas, variable charge, viscosity

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Authors: Ameni Mahmoudi, Manel Troudi, Paolo Bondavalli, Nabil Sghaier

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In this study, the charge storage on thin-film SWCNT transistors was investigated, and C-V hysteresis tests showed that interface charge trapping effects predominate the memory window. Two electrode materials were utilized to demonstrate that selecting the appropriate metal electrode clearly improves the conductivity and, consequently, the SWCNT thin-film’s memory effect. Because their work function is similar to that of thin-film carbon nanotubes, Ti contacts produce higher charge confinement and show greater charge storage than Pd contacts. For Pd-contact CNTFETs and CNTFETs with Ti electrodes, a sizable clockwise hysteresis window was seen in the dual sweep circle with a threshold voltage shift of V11.52V and V9.7V, respectively. The SWCNT thin-film based transistor is expected to have significant trapping and detrapping charges because of the large C-V hysteresis. We have found that the predicted stored charge density for CNTFETs with Ti contacts is approximately 4.01×10-2C.m-2, which is nearly twice as high as the charge density of the device with Pd contacts. We have shown that the amount of trapped charges can be changed by sweeping the range or Vgs rate. We also looked into the variation in the flat band voltage (V FB) vs. time in order to determine the carrier retention period in CNTFETs with Ti and Pd electrodes. The outcome shows that memorizing trapped charges is about 300 seconds, which is a crucial finding for memory function mimicking.

Keywords: charge storage, thin-film SWCNT based transistors, C-V hysteresis, memory effect, trapping and detrapping charges, stored charge density, the carrier retention time

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Authors: Nouf Alharbi

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The electrospray deposition technique became an important method that enables fragile, nonvolatile molecules to be deposited in situ in high vacuum environments. Furthermore, it is considered one of the ways to close the gap between basic surface science and molecular engineering, which represents a gradual change in the range of scientist research. Also, this paper talked about one of the most important techniques that have been developed and aimed for helping to further develop and characterize the electrospray by providing data collected using an image charge detection instrument. Image charge detection mass spectrometry (CDMS) is used to measure speed and charge distributions of the molecular ions. As well as, some data has been included using SIMION simulation to simulate the energies and masses of the molecular ions through the system in order to refine the mass-selection process.

Keywords: charge, deposition, electrospray, image, ions, molecules, SIMION

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Authors: Meng H. Lean, Wei-Ping L. Chu

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The effects of ferroelectric nanofiller size, shape, loading, and polarization, on bipolar charge injection, transport, and recombination through amorphous and semicrystalline polymers are studied. A 3D particle-in-cell model extends the classical electrical double layer representation to treat ferroelectric nanoparticles. Metal-polymer charge injection assumes Schottky emission and Fowler-Nordheim tunneling, migration through field-dependent Poole-Frenkel mobility, and recombination with Monte Carlo selection based on collision probability. A boundary integral equation method is used for solution of the Poisson equation coupled with a second-order predictor-corrector scheme for robust time integration of the equations of motion. The stability criterion of the explicit algorithm conforms to the Courant-Friedrichs-Levy limit. Trajectories for charge that make it through the film are curvilinear paths that meander through the interspaces. Results indicate that charge transport behavior depends on nanoparticle polarization with anti-parallel orientation showing the highest leakage conduction and lowest level of charge trapping in the interaction zone. Simulation prediction of a size range of 80 to 100 nm to minimize attachment and maximize conduction is validated by theory. Attached charge fractions go from 2.2% to 97% as nanofiller size is decreased from 150 nm to 60 nm. Computed conductivity of 0.4 x 1014 S/cm is in agreement with published data for plastics. Charge attachment is increased with spheroids due to the increase in surface area, and especially so for oblate spheroids showing the influence of larger cross-sections. Charge attachment to nanofillers and nanocrystallites increase with vol.% loading or degree of crystallinity, and saturate at about 40 vol.%.

Keywords: nanocomposites, nanofillers, electrical double layer, bipolar charge transport

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Authors: Robert van Ling, Alexander Schwahn, Shanhua Lin, Ken Cook, Frank Steiner, Rowan Moore, Mauro de Pra

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Purpose: Demonstration of fast high resolution charge variant analysis for monoclonal antibody (mAb) therapeutics within 5 minutes. Methods: Three commercially available mAbs were used for all experiments. The charge variants of therapeutic mAbs (Bevacizumab, Cetuximab, Infliximab, and Trastuzumab) are analyzed on a strong cation exchange column with a linear pH gradient separation method. The linear gradient from pH 5.6 to pH 10.2 is generated over time by running a linear pump gradient from 100% Thermo Scientific™ CX-1 pH Gradient Buffer A (pH 5.6) to 100% CX-1 pH Gradient Buffer B (pH 10.2), using the Thermo Scientific™ Vanquish™ UHPLC system. Results: The pH gradient method is generally applicable to monoclonal antibody charge variant analysis. In conjunction with state-of-the-art column and UHPLC technology, ultra fast high-resolution separations are consistently achieved in under 5 minutes for all mAbs analyzed. Conclusion: The linear pH gradient method is a platform method for mAb charge variant analysis. The linear pH gradient method can be easily optimized to improve separations and shorten cycle times. Ultra-fast charge variant separation is facilitated with UHPLC that complements, and in some instances outperforms CE approaches in terms of both resolution and throughput.

Keywords: charge variants, ion exchange chromatography, monoclonal antibody, UHPLC

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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: Sun Li-Ping, Zhu Jian-Xun, Liu Sheng-Nan

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In order to study the performance of dynamic positioning system during S-lay operations, dynamic positioning system is simulated with the hull-stinger-pipe coupling effect. The roller of stinger is simulated by the generalized elastic contact theory. The stinger is composed of Morrison members. Force on pipe is calculated by lumped mass method. Time domain of fully coupled barge model is analyzed combining with PID controller, Kalman filter and allocation of thrust using Sequential Quadratic Programming method. It is also analyzed that the effect of hull wave frequency motion on pipe-stinger coupling force and dynamic positioning system. Besides, it is studied that how S-lay operations affect the dynamic positioning accuracy. The simulation results are proved to be available by checking pipe stress with API criterion. The effect of heave and yaw motion cannot be ignored on hull-stinger-pipe coupling force and dynamic positioning system. It is important to decrease the barge’s pitch motion and lay pipe in head sea in order to improve safety of the S-lay installation and dynamic positioning.

Keywords: S-lay operation, dynamic positioning, coupling motion, time domain, allocation of thrust

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Authors: Rajendra Singh, Krishna Mondal, Chandranath Chatterjee

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The water, energy, and food (WEF) nexus describes the interconnectedness of these three essential elements of human life. Each of these three sectors depends on the others. India's expanding population, urbanization, and industrialization make WEF nexus management difficult. Coupling and coordination degrees can be used as indicators of a complex system's level of sustainable development. Thus, coupling and coordination of WEF sectors in India are essential for achieving Sustainable Development Goals (SDGs) 2 (zero hunger), 6 (clean water and sanitation), and 7 (affordable and clean energy). This study used a newly developed WEF nexus model and the concept of coupling coordination degree model to examine the coupling and coordination degrees of the WEF nexus at India's sub-national scale (States/Union Territories (UTs)) for the years 2011 and 2021. Results indicate that the WEF nexus coupling degree was reasonably stable among the Indian States/UTs in both years, with all having a coupling degree above 0.90, indicating high-quality coupling. However, the degree of coordination varied spatially and temporally from ‘primary development’ to ‘quality development’ for the Indian States/UTs. In 2021, it went from 53% to 14% intermediate development and 44% to 83% good development compared to 2011. Most Indian States/UTs developed SDG2 more than SDG6 and SDG7. This study also suggests that most States/UTs must implement WEF-related policies and programmes effectively to achieve quality coordinated WEF nexus development. This study may help administrators and policymakers identify States/UTs that need more attention to implement existing or new policies for achieving SDGs 2, 6, and 7.

Keywords: WEF nexus model, Pardee-RAND WEF nexus, sustainable development, policy

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Authors: E. L. Albuquerque, U. L. Fulco, G. S. Ourique

Abstract:

The focus of this work is on the numerical investigation of the charge transport properties of the de novo-designed alpha3 polypeptide, as well as in its variants, all of them probed by gene engineering. The theoretical framework makes use of a tight-binding model Hamiltonian, together with ab-initio calculations within quantum chemistry simulation. The alpha3 polypeptide is a 21-residue with three repeats of the seven-residue amino acid sequence Leu-Glu-Thr-Leu-Ala-Lys-Ala, forming an alpha–helical bundle structure. Its variants are obtained by Ala→Gln substitution at the e (5th) and g (7th) position, respectively, of the alpha3 polypeptide amino acid sequence. Using transmission electron microscopy and atomic force microscopy, it was observed that the alpha3 polypeptide and one of its variant do have the ability to form fibrous assemblies, while the other does not. Our main aim is to investigate whether or not the biased alpha3 polypeptide and its variants can be also identified by quantum charge transport measurements through current-voltage (IxV) curves as a pattern to characterize their fibrous assemblies. It was observed that each peptide has a characteristic current pattern, which may be distinguished by charge transport measurements, suggesting that it might be a useful tool for the development of biosensors.

Keywords: charge transport properties, electronic transmittance, current-voltage characteristics, biological sensor

Procedia PDF Downloads 656

Authors: Talat Baran

Abstract:

The Suzuki C(sp2)-C(sp2) coupling reaction is considered to be one of the best ways for the synthesis of biaryl compounds. There are many studies reporting the catalytic performance of palladium catalyst in Suzuki coupling reactions. Natural biopolymer (such as zeolite, carbon, silica, and chitosan) supporting catalysts have been lately attracted interest because of their low-cost, nontoxicity, and eco-friendliness. One of the most important natural biopolymer is cellulose, which is widely considered as an eco-friendly biopolymer due to its biodegradable, non-toxic and renewable nature. In this study, (1) cellulose supported Pd(II) catalyst was synthesized (2) its chemical structure was characterized by FT-IR, SEM/EDAX, XRD, TG-DTG, ICP-OES techniques (3) to investigate the performance of the catalyst in Suzuki coupling reactions by using microwave irradiation technique (4) reusability of the catalyst was done under optimum conditions. This cellulose supported Pd(II) catalyst exhibited high selectivity and efficiency in Suzuki coupling reactions under mild conditions (50°C). High TON and TOF values were recorded for the catalyst. Also, the reusability tests showed the catalysts could be used for several times in consequence of reusability tests.

Keywords: palladium, cellulose, Schiff base, reusability

Procedia PDF Downloads 233