Search results for: dipole model

Authors: Sanjay Kumar

Abstract:

This paper reports the solvent effects on the electronic absorption and fluorescence emission spectra of 6-OH-4-CH3, 7-OH-4-CH3 and 7-OH-4-CF3 coumarin derivatives having -OH, -CH3 and -CF3 substituent at different positions in various solvents (Polar and Non-Polar). The first excited singlet state dipole moment and ground state dipole moment were calculated using Bakhshiev, Kawski-Chamma-Viallet and Reichardt-Dimroth equations and were compared for all the coumarin studied. In all cases the dipole moments were found to be higher in the excited singlet state than in the ground state indicating a substantial redistribution of Π-electron density in the excited state. The angle between the excited singlet state and ground state dipole moment is also calculated. The red shift of the absorption and fluorescence emission bands, observed for all the coumarin studied upon increasing the solvent polarity indicating that the electronic transitions were Π → Π* nature.

Keywords: coumarin, solvent effects, absorption spectra, emission spectra, excited singlet state dipole moment, ground state dipole moment, solvatochromism

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Authors: Sergio Curilef, Boris Atenas

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Systems with long-range interactions are very common in nature. They are observed from the atomic scale to the astronomical scale and exhibit anomalies, such as inequivalence of ensembles, negative heat capacity, ergodicity breaking, nonequilibrium phase transitions, quasistationary states, and anomalous diffusion. These anomalies are exacerbated when special initial conditions are imposed; in particular, we use the so-called water bag initial conditions that stand for a uniform distribution. Several theoretical and practical implications are discussed here. A potential energy inspired by dipole-dipole interactions is proposed to build the dipole-type Hamiltonian mean-field model. As expected, the dynamics is novel and general to the behavior of systems with long-range interactions, which is obtained through molecular dynamics technique. Two plateaus sequentially emerge before arriving at equilibrium, which are corresponding to two different quasistationary states. The first plateau is a type of quasistationary state the lifetime of which depends on a power law of N and the second plateau seems to be a true quasistationary state as reported in the literature. The general behavior of the model according to its dynamics and thermodynamics is described. Using numerical simulation we characterize the mean kinetic energy, caloric curve, and the diffusion law through the mean square of displacement. The present challenge is to characterize the distributions in phase space. Certainly, the equilibrium state is well characterized by the Gaussian distribution, but quasistationary states in general depart from any Gaussian function.

Keywords: dipole-type interactions, dynamics and thermodynamics, mean field model, quasistationary states

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Authors: Hesam Khajehsaeid, Naeimeh Alagheband

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Magnetorheological fluids (MRF) are a category of smart materials. They exhibit a reversible change from a Newtonian-like fluid to a semi-solid state upon application of an external magnetic field. In contrast to ordinary fluids, MRFs can tolerate shear stresses up to a threshold value called yield stress which strongly depends on the strength of the magnetic field, magnetic particles volume fraction and temperature. Even beyond the yield, a magnetic field can increase MR fluid viscosity up to several orders. As yield stress is an important parameter in the design of MR devices, in this work, the effects of magnetic field intensity and magnetic particle concentration on the yield stress of MRFs are investigated. Four MRF samples with different particle concentrations are developed and tested through flow-ramp analysis to obtain the flow curves at a range of magnetic field intensity as well as shear rate. The viscosity of the fluids is determined by means of the flow curves. The results are then used to determine the yield stresses by means of the steady stress sweep method. The yield stresses are then determined by means of a modified form of the dipole model as well as empirical models. The exponential distribution function is used to describe the orientation of particle chains in the dipole model under the action of the external magnetic field. Moreover, the modified dipole model results in a reasonable distribution of chains compared to previous similar models.

Keywords: magnetorheological fluids, yield stress, particles concentration, dipole model

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Authors: Nathainail Bashir, Neil Anderson

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The objective of this study site was to investigate the current state of the practice with regards to karst detection methods and recommend the best method and pattern of arrays to acquire the desire results. Proper site investigation in karst prone regions is extremely valuable in determining the location of possible voids. Two geophysical techniques were employed: multichannel analysis of surface waves (MASW) and electric resistivity tomography (ERT).The MASW data was acquired at each test location using different array lengths and different array orientations (to increase the probability of getting interpretable data in karst terrain). The ERT data were acquired using a dipole-dipole array consisting of 168 electrodes. The MASW data was interpreted (re: estimated depth to physical top of rock) and used to constrain and verify the interpretation of the ERT data. The ERT data indicates poorer quality MASW data were acquired in areas where there was significant local variation in the depth to top of rock.

Keywords: dipole-dipole, ERT, Karst terrains, MASW

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Authors: E. S. Kozlyakova, A. A. Eliseev, A. V. Moskin, A. Y. Akhrorov, P. S. Berdonosov, V. A. Dolgikh, K. N. Denisova, P. Lemmens, B. Rahaman, S. Das, T. Saha-Dasgupta, A. N. Vasiliev, O. S. Volkova

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Considerable attention has been paid recently to FeTe₂O₅Cl due to reduced dimensionality and frustration in the magnetic subsystem, succession of phase transitions, and multiferroicity. The efforts to grow its selenite sibling resulted in mixed halide compound, Fe(Te₁.₅Se₀.₅)O₅Cl, which was found crystallizing in a new structural type and possessing properties drastically different from those of a parent system. Hereby we report the studies of magnetization M and specific heat Cₚ, combined with Raman spectroscopy and density functional theory calculations in Fe(Te₁.₅Se₀.₅)O₅Cl. Its magnetic subsystem features weakly coupled Fe³⁺ - Fe³⁺ dimers showing the regime of short-range correlations at TM ~ 70 K and long-range order at TN = 22 K. In a magnetically ordered state, sizable spin-orbital interactions lead to a small canting of Fe³⁺ moments. The density functional theory calculations of leading exchange interactions were found in agreement with measurements of thermodynamic properties and Raman spectroscopy. Besides, because of the relatively large magnetic moment of the Fe³⁺ ion, we found that magnetic dipole-dipole interactions contribute significantly to experimentally observed orientation of magnetization easy axis in ac-plane. As a conclusion, we suggest a model of magnetic subsystem in magnetically ordered state of Fe(Te₁.₅Se₀.₅)O₅Cl based on a model of interacting dimers.

Keywords: dipole-dipole interactions, low dimensional magnetism, selenite, spin canting

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Authors: Tatyana Rybitskaya, Alexandr Starostenko, Kseniya Ryabchenko

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Collector ring (CR) of FAIR project is a large acceptance storage ring and field quality plays a major role in the magnet design. The CR will use normal conducting dipole magnets. There will be 24 H-type sector magnets with a maximum field value of 1.6 T. The integrated over the length of the magnet field quality as a function of radius is ∆B.l/B.l = ±1x10⁻⁴. Below 1.6 T the value ∆B.l/B.l can be higher with a linear approximation up to ±2.5x10⁻⁴ at the field level of 0.8 T. An iron-dominated magnet with required field quality is produced with standard technology as the quality is dominated by the yoke geometry.

Keywords: conventional magnet, iron yoke dipole, harmonic terms, particle accelerators

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Authors: Giorgio Visentin, Inna S. Kalinina, Alexei A. Buchachenko

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In the ambit of intermolecular interactions, a combination rule is defined as a relation linking a potential parameter for the interaction of two unlike species with the same parameters for interaction pairs of like species. Some of their most exemplificative applications cover the construction of molecular dynamics force fields and dispersion-corrected density functionals. Here, an extended combination rule is proposed, relating the dipole-dipole dispersion coefficients for the interaction of like target species to the same coefficients for the interaction of the target and a set of partner species. The rule can be devised in two different ways, either by uniform discretization of the Casimir-Polder integral on a Gauss-Legendre quadrature or by relating the dynamic polarizabilities of the target and the partner species. Both methods return the same system of linear equations, which requires the knowledge of the dispersion coefficients for interaction between the partner species to be solved. The test examples show a high accuracy for dispersion coefficients (better than 1% in the pristine test for the interaction of Yb atom with rare gases and alkaline-earth metal atoms). In contrast, the rule does not ensure correct monotonic behavior of the dynamic polarizability of the target species. Acknowledgment: The work is supported by Russian Science Foundation grant # 17-13-01466.

Keywords: combination rule, dipole-dipole dispersion coefficient, Casimir-Polder integral, Gauss-Legendre quadrature

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Authors: Sergey Svita, Valeriy Astapenko

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The presentation is devoted to the theoretical analysis of ultrashort electromagnetic pulses (USP) scattering on metallic nanospheres in a dielectric medium in the vicinity of surface plasmon resonance due to excitation of dipole and quadrupole surface plasmons.

Keywords: surface plasmon, scattering, metallic nanosphere

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Authors: Pierce Radecki, Pulkit Malik, Bharath Ramaswamy, Ben Shapiro

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The ability to effectively design and test magnetic nanoparticles for controlled movement has been an elusive goal in the design of these particles. Magnetic nanoparticles of various characteristics have been created for use towards therapeutic effects, however the challenge of designing for controlled movement remains unmet. A step towards design in this aspect is a first principles model that captures and predicts the behaviors of particles in a magnetic field. The model is governed by four forces acting on the particles, the magnetic gradient, the dipole-dipole forces, the steric forces, and the viscous drag force. The particles are multi-core or single core, and incorporate a preferred magnetization axis. Particles exhibit behaviors, such as chaining, in simulations that are similar to those witnessed through experimentation. Currently, experimental results are being compared to the modeling results for verification of the model, through the analysis of chaining behaviors. This modeling system will be used in designing magnetic nanoparticles for specific chaining and movement behaviors.

Keywords: controlled movement, modeling, magnetic nanoparticles, nanoparticle design

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Authors: N. Boukabcha, Y. Megrouss, N. Benhalima, S. Yahiaoui, A. Chouaih, F. Hamzaoui

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We present the electron density analysis of organic compound 4-methyl-N-[(5- nitrothiophen-2-ylmethylidene)] aniline with chemical formula C12H10N2O2S. Indeed, determining the electrostatic properties of nonlinear optical organic compounds requires knowledge of the distribution of the electron density with high precision. On the other hand, a structural analysis is performed. Two methods are used to obtain the structure, X-ray diffraction and theoretical calculation with density functional theory (DFT). The electron density study is performed using the Mopro program1503 based on the multipolar model of Hansen and Coppens. Electron density analysis allows determination of the value and orientation of the dipole moment. The net atomic charges, electrostatic potential and the molecular dipole moment have been determined in order to understand the nature of inter- and intramolecular charge transfer. The study reveals the nature of intermolecular interactions including charge transfer and hydrogen bonds in the title compound. Crystallographic data: monoclinic system - space group P21 / n. Celle parameters: a = 4.7606 (4) Å, b = 22.415 (2) Å, c = 10.7008 (15) Å, β = 92.566 (13) 0, V = 1140.7 (2) Å3, Z = 4, R = 0.0034 for 2693 observed reflections.

Keywords: electron density, dipole moment, electrostatic potential, DFT, Mopro

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Authors: Y. Megrous, A. Chouaih, F. Hamzaoui

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The crystal structure of 4-Methyl-7-(salicylideneamino)coumarin C17H13NO3has been determined using X-ray diffraction to establish the configuration and stereochemistry of the molecule. This crystal is characterized by its nolinear activity. The molecular electron charge density distribution of the title compound is described accurately using the multipolar model of Hansen and Coppens. The net atomic charge and the molecular dipole moment in-crystal have been determined in order to understand the nature of inter-and intramolecular charge transfer. The study present the thermal motion and the structural analysis obtained from the least-square refinement on F2,this study has also allowed us to determine the electrostatic potential and therefore locate the electropositive part and the electronegative part in molecular scale of the title compound.

Keywords: electron charge density, net atomic charge, molecular dipole moment, X-ray diffraction

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Authors: Mykhailo Moskalets, Pablo Burset, Benjamin Roussel, Christian Flindt

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The single-particle injection from the Andreev level and how such injection is simulated using a voltage pulse are discussed. Recently, high-speed quantum-coherent electron sources injecting one- to few-particle excitations into the Fermi sea have been experimentally realized. The main obstacle to using these excitations as flying qubits for quantum-information processing purposes is decoherence due to the long-range Coulomb interaction. An obvious way to get around this difficulty is to employ electrically neutral excitations. Here it is discussed how such excitations can be generated on-demand using the same injection principles as in existing electron sources. Namely, with the help of a voltage pulse of a certain shape applied to the Fermi sea or using a driven quantum dot with superconducting correlations. The advantage of the latter approach is the possibility of varying the electron-hole content in the excitation and the possibility of creating a charge-neutral but spin-dipole excitation.

Keywords: Andreev level, on-demand, single-electron, spin-dipole

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Authors: Madhav Pant, Khem N. Poudel

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Wireless power transfer is continuously becoming more powerful and compact in medical implantable devices and the wide range of applications. A rectenna is designed for wireless power transfer technique that can be applied to medical implant devices. The experiment is performed using ANSYS HFSS, a full wave electromagnetic simulation. The dipole antenna combinations operating at 2.4 GHz are used for wireless power transfer and the maximum DC voltage reception by the implant considering International Commission on Non-Ionizing Radiation Protection (ICNIRP) regulation. The power receiving dipole antenna is placed inside the cylindrical geometry having the similar properties of the human body at the frequency of 2.4 GHz. Our design can provide the power at the depth of 5 mm skin and 5mm of bone for the implant. The voltage doubler/quadrupler rectifier in ANSYS Simplorer is used to calculate the exact DC current utilized by implant inside the human body. The qualitative design and analysis of this wireless power transfer method could also be used for other biomedical implants systems such as cardiac pacemaker, insulin pump, and retinal implants.

Keywords: dipole antenna, medical implants, wireless power transfer, rectifier

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Authors: A. Chouaih, N. Benhalima, N. Boukabcha, R. Rahmani, F. Hamzaoui

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Zwitterionic compounds have received the interest of chemists and physicists due to their applications as nonlinear optical materials. Recently, zwitterionic compounds exhibiting high nonlinear optical activity have been investigated. In this context, the molecular electron charge density distribution of the title compound is described accurately using the multipolar model of Hansen and Coppens. The net atomic charge and the molecular dipole moment have been determined in order to understand the nature of inter- and intramolecular charge transfer. The study reveals the nature of intermolecular interactions including charge transfer and hydrogen bonds in the title compound. In this crystal, the molecules form dimers via intermolecular hydrogen bonds. The dimers are further linked by C–H...O hydrogen bonds into chains along the c crystallographic axis. This study has also allowed us to determine various nonlinear optical properties such as molecular electrostatic potential, polarizability, and hyperpolarizability of the title compound.

Keywords: organic compounds, polarizability, hyperpolarizability, dipole moment

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Authors: Khachatur V. Nerkararyan, Sergey I. Bozhevolnyi

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We investigate relaxation dynamics of a quantum dipole emitter (QDE), e.g., a molecule or quantum dot, located near a metal nanoparticle (MNP) exhibiting a dipolar localized surface plasmon (LSP) resonance at the frequency of the QDE radiative transition. It is shown that under the condition of the QDE-MNP characteristic relaxation time being much shorter than that of the QDE in free-space but much longer than the LSP lifetime. It is also shown that energy dissipation in the QDE-MNP system is relatively weak with the probability of the photon emission being about 0.75, a number which, rather surprisingly, does not explicitly depend on the metal absorption characteristics. The degree of entanglement measured by the concurrency takes the maximum value, while the distances between the QDEs and metal ball approximately are equal.

Keywords: metal nanoparticle, localized surface plasmon, quantum dipole emitter, relaxation dynamics

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Authors: Athdath Waduge Susantha Janaka Kumara, Xiefei Zhi, Zin Mie Mie Sein

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Understanding the air temperature variability is crucially important for disaster risk reduction and management. In this study, we used 15 synoptic meteorological stations to assess the spatiotemporal variability of air temperature over Sri Lanka during 1972–2021. The empirical orthogonal function (EOF), Principal component analysis (PCA), Mann-Kendall test, power spectrum analysis and correlation coefficient analysis were used to investigate the long-term trends of air temperature and their possible relation to sea surface temperature (SST) over the region. The results indicate that an increasing trend in air temperature was observed with the abrupt climate change noted in the year 1994. The spatial distribution of EOF1 (63.5%) shows the positive and negative loading dipole patterns from south to northeast, while EOF2 (23.4%) explains warmer (colder) in some parts of central (south and east) areas. The power spectrum of PC1 (PC2) indicates that there is a significant period of 3-4 years (quasi-2 years). Moreover, Indian Ocean Dipole (IOD) provides a strong positive correlation with the air temperature of Sri Lanka, while the EL Nino Southern Oscillation (ENSO) presents a weak negative correlation. Therefore, IOD events led to higher temperatures in the region. This study’s findings can help disaster risk reduction and management in the country.

Keywords: air temperature, interannaul variability, ENSO, IOD

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Authors: Surajit Das Barman, Rakibuzzaman Shah, Apurv Kumar

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Bushfire is known as one of the ascendant factors to create pyrocumulus thundercloud that causes the ignition of new fires by pyrocumulonimbus (pyroCb) lightning strikes and creates major losses of lives and property worldwide. A conceptual model-based risk planning would be beneficial to predict the lightning striking zones on the surface of the earth underneath the pyroCb thundercloud. PyroCb thundercloud can generate both positive cloud-to-ground (+CG) and negative cloud-to-ground (-CG) lightning in which +CG tends to ignite more bushfires and cause massive damage to nature and infrastructure. In this paper, a simple line charge structured thundercloud model is constructed in 2-D coordinates using the method of image charge to predict the probable +CG lightning striking zones on the earth’s surface for two conceptual thundercloud charge configurations: titled dipole and conventional tripole structure with excessive lower positive charge regions that lead to producing +CG lightning. The electric potential and surface charge density along the earth’s surface for both structures via continuously adjusting the position and the charge density of their charge regions is investigated. Simulation results for tilted dipole structure confirm the down-shear extension of the upper positive charge region in the direction of the cloud’s forward flank by 4 to 8 km, resulting in negative surface density, and would expect +CG lightning to strike within 7.8 km to 20 km around the earth periphery in the direction of the cloud’s forward flank. On the other hand, the conceptual tripole charge structure with enhanced lower positive charge region develops negative surface charge density on the earth’s surface in the range |x| < 6.5 km beneath the thundercloud and highly favors producing +CG lightning strikes.

Keywords: pyrocumulonimbus, cloud-to-ground lightning, charge structure, surface charge density, forward flank

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Authors: Tahani H. Alluhaybi, Leila Mejrissi

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In the present theoretical study, we investigated adiabatically the electronic structure of the (BaNa)+ by the use of the ab initio calculation. We optimized a large atomic GTO basis set for Na and Ba atoms. The (BaNa)+ molecular ion is considered a two-electron thank to a non-empirical pseudo-potentials approach applied to Ba and Na cores with the Core Polarization Potentials operator (CPP). Then, we performed the Full Configuration Interaction (FCI) method. Accordingly, we calculated the adiabatic Potential Energy Curves (PECs) and their spectroscopic constants (well depth De, transition energies Te, the equilibrium distances Re, vibrational constant ⍵e, and anharmonic constant ⍵exe) for 10 electronic states in Σ+ symmetry. Then we determined the vibrational level energies and their spacing, and the electric Permanent Dipole Moments (PDM).

Keywords: Ab initio, dipole moment, non-empirical pseudo-potential, potential energy curves, spectroscopic constants, vibrational energy

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Authors: M. Solairaju, Nithin J. Thomas, S. Ganesan

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Each and every rotating part of a machine element consists of bearings within its structure. In particular, the rolling element bearings such as cylindrical roller bearing and deep groove ball bearings are frequently used. Improper handling, excessive loading, improper lubrication and sealing cause bearing damage. Hence health monitoring of bearings is an important aspect for radiation pattern of bearing vibration is computed using the dipole model. Sound pressure level for defect-free and race defect the prolonged life of machinery and auto motives. This paper presents modeling and analysis of Acoustic response of deep groove ball bearing with localized race defects. Most of the ball bearings, especially in machine tool spindles and high-speed applications are pre-loaded along an axial direction. The present study is carried out with axial preload. Based on the vibration response, the orbit motion of the inner race is studied, and it was found that the oscillation takes place predominantly in the axial direction. Simplified acoustic is estimated. Acoustic response shows a better indication in identifying the defective bearing. The computed sound signal is visualized in diagrammatic representation using Symmetrised Dot Pattern (SDP). SDP gives better visual distinction between the defective and defect-free bearing

Keywords: bearing, dipole, noise, sound

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Authors: Jia-Chao Wang

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A model of the universe without invoking space expansion is proposed to explain the observed redshift-distance relation and the cosmic microwave background radiation (CMB). The main hypothesized feature of the model is that photons traveling in space interact with the CMB photon gas. This interaction causes the photons to gradually lose energy through dissipation and, therefore, experience redshift. The interaction also causes some of the photons to be scattered off their track toward an observer and, therefore, results in beam intensity attenuation. As observed, the CMB exists everywhere in space and its photon density is relatively high (about 410 per cm³). The small average energy of the CMB photons (about 6.3×10⁻⁴ eV) can reduce the energies of traveling photons gradually and will not alter their momenta drastically as in, for example, Compton scattering, to totally blur the images of distant objects. An object moving through a thermalized photon gas, such as the CMB, experiences a drag. The cause is that the object sees a blue shifted photon gas along the direction of motion and a redshifted one in the opposite direction. An example of this effect can be the observed CMB dipole: The earth travels at about 368 km/s (600 km/s) relative to the CMB. In the all-sky map from the COBE satellite, radiation in the Earth's direction of motion appears 0.35 mK hotter than the average temperature, 2.725 K, while radiation on the opposite side of the sky is 0.35 mK colder. The pressure of a thermalized photon gas is given by Pγ = Eγ/3 = αT⁴/3, where Eγ is the energy density of the photon gas and α is the Stefan-Boltzmann constant. The observed CMB dipole, therefore, implies a pressure difference between the two sides of the earth and results in a CMB drag on the earth. By plugging in suitable estimates of quantities involved, such as the cross section of the earth and the temperatures on the two sides, this drag can be estimated to be tiny. But for a photon traveling at the speed of light, 300,000 km/s, the drag can be significant. In the present model, for the dissipation part, it is assumed that a photon traveling from a distant object toward an observer has an effective interaction cross section pushing against the pressure of the CMB photon gas. For the attenuation part, the coefficient of the typical attenuation equation is used as a parameter. The values of these two parameters are determined by fitting the 748 µ vs. z data points compiled from 643 supernova and 105 γ-ray burst observations with z values up to 8.1. The fit is as good as that obtained from the lambda cold dark matter (ΛCDM) model using online cosmological calculators and Planck 2015 results. The model can be used to interpret Hubble's constant, Olbers' paradox, the origin and blackbody nature of the CMB radiation, the broadening of supernova light curves, and the size of the observable universe.

Keywords: CMB as the lowest energy state, model of the universe, origin of CMB in a static universe, photon-CMB photon gas interaction

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Authors: Mohamed Ayoub

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We perform computational investigation using density functional theory, B3LYP with aug-cc-pVTZ basis set followed by natural bond orbital analysis (NBO), which provides best single “natural Lewis structure” (NLS) representation of chosen wavefunction (Ψ) with natural resonance theory (NRT) to provide an analysis of molecular electron density in terms of resonance structures (RS) and weights (w). We selected for the study a wide range of gas phase dimers (B…HA), with hydrogen bond dissociation energies (ΔEB…H) that span more than two orders of magnitude. We demonstrate that charge transfer from a donor Lewis-type NBO (nB:) to an acceptor non-Lewis-type NBO (σHA*) is the primary cause for H-bonding not classical electrostatic (dipole-dipole or ionic). We provide a variety of structure, and spectroscopic descriptors to support the conclusion, such as IR frequency shift (ΔνHA), H-bond penetration distance (ΔRB..H), bond order (bB..H), charge-transfer (CTB→HA) and the corresponding donor-acceptor stabilization energy (ΔE(2)).

Keywords: natural bond orbital, hydrogen bonding, electron donor, electron acceptor

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Authors: Vedanki Khandenwal, Pawan Srivastava, Kartick Tarafder, Subhasis Ghosh

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We present here the experimental realization of controlled doping of graphene monolayers through charge transfer by trapping selected organic molecules between the graphene layer and underlying substrates. This charge transfer between graphene and trapped molecule leads to controlled n-type or p-type doping in monolayer graphene (MLG), depending on whether the trapped molecule acts as an electron donor or an electron acceptor. Doping controllability has been validated by a shift in corresponding Raman peak positions and a shift in Dirac points. In the transfer characteristics of field effect transistors, a significant shift of Dirac point towards positive or negative gate voltage region provides the signature of p-type or n-type doping of graphene, respectively, as a result of the charge transfer between graphene and the organic molecules trapped within it. In order to facilitate the charge transfer interaction, it is crucial for the trapped molecules to be situated in close proximity to the graphene surface, as demonstrated by findings in Raman and infrared spectroscopies. However, the mechanism responsible for this charge transfer interaction has remained unclear at the microscopic level. Generally, it is accepted that the dipole moment of adsorbed molecules plays a crucial role in determining the charge-transfer interaction between molecules and graphene. However, our findings clearly illustrate that the doping effect primarily depends on the reactivity of the constituent atoms in the adsorbed molecules rather than just their dipole moment. This has been illustrated by trapping various molecules at the graphene−substrate interface. Dopant molecules such as acetone (containing highly reactive oxygen atoms) promote adsorption across the entire graphene surface. In contrast, molecules with less reactive atoms, such as acetonitrile, tend to adsorb at the edges due to the presence of reactive dangling bonds. In the case of low-dipole moment molecules like toluene, there is a lack of substantial adsorption anywhere on the graphene surface. Observation of (i) the emergence of the Raman D peak exclusively at the edges for trapped molecules without reactive atoms and throughout the entire basal plane for those with reactive atoms, and (ii) variations in the density of attached molecules (with and without reactive atoms) to graphene with their respective dipole moments provides compelling evidence to support our claim. Additionally, these observations were supported by first principle density functional calculations.

Keywords: graphene, doping, charge transfer, liquid phase exfoliation

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Authors: Nisha Deopa, A. S. Rao

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Lithium Lead Alumino Borate (LiPbAlB) glasses doped with different Dy3+ ions concentration were synthesized to investigate their viability in solid state lighting (SSL) technology by melt quenching techniques. From the absorption spectra, bonding parameters (ð) were investigated to study the nature of bonding between Dy3+ ions and its surrounding ligands. Judd-Ofelt (J-O) intensity parameters (Ω = 2, 4, 6), estimated from the experimental oscillator strengths (fex) of the absorption spectral features were used to evaluate the radiative parameters of different transition levels. From the decay curves, experimental lifetime (τex) were measured and coupled with the radiative lifetime to evaluate the quantum efficiency of the as-prepared glasses. As Dy3+ ions concentration increases, decay profile changes from exponential to non-exponential through energy transfer mechanism (ETM) in turn decreasing experimental lifetime. In order to investigate the nature of ETM, non-exponential decay curves were fitted to Inkuti–Hirayama (I-H) model which further confirms dipole-dipole interaction. Among all the emission transition, 4F9/2  6H15/2 transition (483 nm) is best suitable for lasing potentialities. By exciting titled glasses in n-UV to blue regions, CIE chromaticity coordinates and Correlated Color Temperature (CCT) were calculated to understand their capability in cool white light generation. From the evaluated radiative parameters, CIE co-ordinates, quantum efficiency and confocal images it was observed that glass B (0.5 mol%) is a potential candidate for developing w-LEDs and lasers.

Keywords: energy transfer, glasses, J-O parameters, photoluminescence

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Authors: Sh. Gofurov, O. Ismailova, U. Makhmanov, A. Kokhkharov

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The refractometric method has been used to determine optical properties of concentration features of aqueous solutions of ethanol, tetrahydrofuran and dimethylformamide at the room temperature. Changes in dielectric permittivity of aqueous solutions of ethanol, tetrahydrofuran and dimethylformamide in a wide range of concentrations (0÷1.0 molar fraction) have been studied using molecular dynamics method. The curves depending on the concentration of experimental data on excess refractive indices and excess dielectric permittivity were compared. It has been shown that stable heteromolecular complexes in binary solutions are formed in the concentration range of 0.3÷0.4 mole fractions. The real and complex part of dielectric permittivity was obtained from dipole-dipole autocorrelation functions of molecules. At the concentrations of C = 0.3 / 0.4 m.f. the heteromolecular structures with hydrogen bonds are formed. This is confirmed by the extremum values of excessive dielectric permittivity and excessive refractive index of aqueous solutions.

Keywords: refractometric method, aqueous solution, molecular dynamics, dielectric constant

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Authors: Sunday Oladele, Joseph Oluwagbeja Simeon

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Subsurface exploration, integrating methods of geotechnics and geophysics, of a planned construction site in the coastal city of Lagos, Nigeria has been carried out with the aim of characterizing the soil properties and their implication for the proposed infrastructural development. Six Standard Penetration Tests (SPT), fourteen Dutch Cone Penetrometer Tests (DCPT) and 2D Electrical Resistivity Imaging employing Dipole-dipole and Pole-dipole arrays were implemented on the site. The topsoil (0 - 4m) consists of highly compacted sandy lateritic clay(10 to 5595Ωm) to 1.25m in some parts and dense sand in other parts to 5.50m depth. This topsoil was characterized as a material of very high shear strength (≤ 150kg/m2) and allowable bearing pressure value of 54kN/m2 to 85kN/m2 and a safety factor of 2.5. Soft amorphous peat/peaty clay (0.1 to 11.4Ωm), 3-6m thick, underlays the lateritic clay to about 18m depth. Grey, medium dense to very dense sand (0.37 to 2387Ωm) with occasional gravels underlies the peaty clay down to 30m depth. Within this layer, the freshwater bearing zones are characterized by high resistivity response (83 to 2387Ωm), while the clayey sand/saline water intruded sand produced subdued resistivity output (0.37 to 40Ωm). The overall ground-bearing pressure for the proposed structure would be 225kN/m2. Bored/cast-in-place pile at 18.00m depth with any of these diameters and respective safe working loads 600mm/1,140KN, 800mm/2,010KN and 1000mm/3,150KN is recommended for the proposed multi-story structure.

Keywords: subsurface exploration, Geotechnical properties, resistivity imaging, pile

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Authors: Qurrat-ul-Ain Gulfam, Zbigniew Ficek

Abstract:

The novel idea to use single atoms as highly reflecting mirrors has recently gained much attention. Usually, to observe the reflective nature of an atom, it is required to couple the atom to an external medium such that a directional spontaneous emission could be realized. We propose an alternative way to achieve the directional emission by considering a system of correlated atoms in free space. It is well known that mutually interacting atoms have a strong tendency to emit the radiation along particular discrete directions. That relieves one from the stingy condition of associating the atomic system to another media and facilitates the experimental implementation to a large degree. Moreover, realistic 3-dimensional collective emission can be taken into account in the dynamics. Two interesting spatial setups have been considered; one where a probe atom is confined in a linear cavity formed by two atomic mirrors and, the other where a probe atom faces a chain of correlated atoms. We observe an evidence of the mirror-like effect in a simple system of a chain of three atoms. The angular distribution of the radiation intensity observed in the far field is greatly affected by the atomic interactions. Hence, suitable directions for enhanced reflectivity can be determined.

Keywords: atom-mirror effect, correlated system, dipole-dipole interactions, intensity

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Authors: P. Haldar, P. Ghosh, S. Ghoshdastidar, K. Kargupta

Abstract:

In polymer electrolyte membrane fuel cells (PEMFC), the membrane electrode assembly (MEA) is consisting of two platinum coated carbon electrodes, sandwiched with one proton conducting phosphoric acid doped polymeric membrane. Due to low mechanical stability, flooding and fuel cell crossover, application of phosphoric acid in polymeric membrane is very critical. Phosphorous and silica based 3D inorganic gel gains the attention in the field of supercapacitors, fuel cells and metal hydrate batteries due to its thermally stable highly proton conductive behavior. Also as a large amount of water molecule and phosphoric acid can easily get trapped in Si-O-Si network cavities, it causes a prevention in the leaching out. In this study, we have performed molecular dynamics (MD) simulation and first principle calculations to understand the structural, electronics and electrochemical and morphological behavior of this inorganic gel at various P to Si ratios. We have used dipole-dipole interactions, H bonding, and van der Waals forces to study the main interactions between the molecules. A 'structure property-performance' mapping is initiated to determine optimum P to Si ratio for best proton conductivity. We have performed the MD simulations at various temperature to understand the temperature dependency on proton conductivity. The observed results will propose a model which fits well with experimental data and other literature values. We have also studied the mechanism behind proton conductivity. And finally we have proposed a structure for the gel paste with optimum P to Si ratio.

Keywords: first principle calculation, molecular dynamics simulation, phosphorous and silica based 3D inorganic gel, polymer electrolyte membrane fuel cells, proton conductivity

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Authors: S. H. Allehyani, H. S. Ibrahim, F. M. Ali, E. Sayd, T. Abou Aiad

Abstract:

The present study aimed to analyse the radiation risk associated with the exposure of haemoglobin (Hb) of rat red blood cells (rbcs) exposed to a 50-Hz 6-kV/m electric field, a fast neutron dose of 1 mSv, and mixed radiation from fast neutrons and an electric field distributed over a period of three weeks at a rate of 5 days/week and 8 hours/day. The dielectric measurements and the absorption spectra for the haemoglobin molecule in the frequency range of 1 kHz to 5 MHz were measured for all of the samples. The dielectric relaxation results demonstrated an increase in the dielectric increment (∆ε) for the rbcs from all of the irradiated animals, which indicates an increase in the electric dipole. Moreover, the results revealed a decrease in the relaxation time (τ) and the molecular radius (r) of the irradiated molecules, which indicates that the increase in ∆ε is mainly due to a pronounced increase in the centre of mass of the charge on the electric dipole of the Hb molecule. The results from the absorption spectra indicate that the ratio of met-haemoglobin to oxy-haemoglobin is altered by irradiation. Moreover, the results from the delayed effect studies show that the structure and function of the newly generated Hb molecules are altered and dissimilar to that of healthy Hb.

Keywords: rat red blood cell haemoglobin, dielectric properties, absorption spectra, biochemical analysis

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Authors: Aouina Nabila Yasmina, Chaoui Zine El Abiddine

Abstract:

This study presents a comprehensive investigation into the elastic mean free path (EMFP) of electrons colliding with pyrimidine, a precursor to the pyrimidine bases in DNA, employing the Screen Corrected Additivity Rule (SCAR) method. The SCAR method is introduced as a novel approach that combines classical and quantum mechanical principles to elucidate the interaction of electrons with pyrimidine. One of the most fundamental properties characterizing the propagation of a particle in the nuclear medium is its mean free path. Knowledge of the elastic mean free path is essential to accurately predict the effects of radiation on biological matter, as it contributes to the distances between collisions. Additionally, the mean free path plays a role in the interpretation of almost all experiments in which an excited electron moves through a solid. Pyrimidine, the precursor of the pyrimidine bases of DNA, has interesting physicochemical properties, which make it an interesting molecule to study from a fundamental point of view. These include a relatively large dipole polarizability and dipole moment and an electronic charge cloud with a significant spatial extension, which justifies its choice in this present study.

Keywords: elastic mean free path, elastic collision, pyrimidine, SCAR

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Authors: Elias Akoury

Abstract:

Nuclear Magnetic Resonance (NMR) spectroscopy is an indispensable technique used in structure determination of small and macromolecules to study their physical properties, elucidation of characteristic interactions, dynamics and thermodynamic processes. Quantum mechanics defines the theoretical description of NMR spectroscopy and treatment of the dynamics of nuclear spin systems. The phenomenon of residual dipolar coupling (RDCs) has become a routine tool for accurate structure determination by providing global orientation information of magnetic dipole-dipole interaction vectors within a common reference frame. This offers accessibility of distance-independent angular information and insights to local relaxation. The measurement of RDCs requires an anisotropic orientation medium for the molecules to partially align along the magnetic field. This can be achieved by introduction of liquid crystals or attaching a paramagnetic center. Although anisotropic paramagnetic tags continue to mark achievements in the biomolecular NMR of large proteins, its application in small organic molecules remains unspread. Here, we propose a strategy for the synthesis of a lanthanide tag and the measurement of RDCs in organic molecules using paramagnetic lanthanide complexes.

Keywords: lanthanide tags, NMR spectroscopy, residual dipolar coupling, quantum mechanics of spin dynamics

Procedia PDF Downloads 156