Search results for: dipole

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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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

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

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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

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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

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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

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Authors: Chandra Shekhar Maurya, Chiranjit Sarkar

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The transient response of rheological properties of a carbonyl iron (CI)-water-based magnetorheological fluid (MRF) was studied under shear rate, shear stress, and shear strain working mode subjected to step-change in an applied magnetic field. MR fluid is a kind of smart material whose rheological properties change under an applied magnetic field. We prepared an MR fluid comprising of CI 65 weight %, water 35 weight %, and OPTIGEL WX used as an additive by changing the weight %. It was found that the MR effect of the CI/water suspension was enhanced by using an additive. A transient shear stress response was observed by switched on and switched off of the magnetic field to see the stability, relaxation behavior, and resulting change in rheological properties. When the magnetic field is on, a sudden increase in the shear stress was observed due to the fast motion of magnetic structures that describe the transition from the liquidlike state to the solid-like state due to an increase in dipole-dipole interaction of magnetic particles. Simultaneously, the complete reverse transition occurs due to instantaneous breakage of the chain structure once the magnetic field is switched off.

Keywords: magnetorheological fluid, rheological properties, shears stress, shears strain, viscosity

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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: Mei Hong, Wei Liu, Xuemin Dai, Yanxiong Pan, Xiangling Ji

Abstract:

Polyamic acid (PAA) is the precursor of polyimide (PI) prepared by a two-step method, its molecular weight and molecular weight distribution not only play an important role during the preparation and processing, but also influence the final performance of PI. However, precise characterization on molecular weight of PAA is still a challenge because of the existence of very complicated interactions in the solution system, including the electrostatic interaction, hydrogen bond interaction, dipole-dipole interaction, etc. Thus, it is necessary to establisha suitable strategy which can completely suppress these complex effects and get reasonable data on molecular weight. Herein, the gel permeation chromatography (GPC) coupled with differential refractive index (RI) and multi-angle laser light scattering (MALLS) detectors were applied to measure the molecular weight of (6FDA-DMB) PAA using different mobile phases, LiBr/DMF, LiBr/H3PO4/THF/DMF, LiBr/HAc/THF/DMF, and LiBr/HAc/DMF, respectively. It was found that combination of LiBr with HAc can shield the above-mentioned complex interactions and is more conducive to the separation of PAA than only addition of LiBr in DMF. LiBr/HAc/DMF was employed for the first time as a mild mobile phase to effectively separate PAA and determine its molecular weight. After a series of conditional experiments, 0.02M LiBr/0.2M HAc/DMF was fixed as an optimized mobile phase to measure the relative and absolute molecular weights of (6FDA-DMB) PAA prepared, and the obtained Mw from GPC-MALLS and GPC-RI were 35,300 g/mol and 125,000 g/mol, respectively. Particularly, such a mobile phase is also applicable to other PAA samples with different structures, and the final results on molecular weight are also reproducible.

Keywords: Polyamic acids, Polyelectrolyte effects, Gel permeation chromatography, Mobile phase, Molecular weight

Procedia PDF Downloads 22

Authors: Douglas Yeboah, Jai Singh

Abstract:

It has been experimentally demonstrated that exciton diffusion length in organic solids can be improved by fine-tuning the material parameters that govern exciton transfer. Here, a theoretical study is carried out to support this finding. We have therefore derived expressions for the exciton diffusion length and diffusion coefficient of singlet and triplet excitons using Förster resonance energy transfer and Dexter carrier transfer mechanisms and are plotted as a function of photoluminescence (PL) quantum yield, spectral overlap integral, refractive index and dipole moment of the photoactive material. We found that singlet exciton diffusion length increases with PL quantum yield and spectral overlap integral, and decreases with increase in refractive index. Likewise, the triplet exciton diffusion length increases when PL quantum yield increases and dipole moment decreases. The calculated diffusion lengths in different organic materials are compared with existing experimental values and found to be in reasonable agreement. The results are expected to provide insight in developing new organic materials for fabricating bulk heterojunction (BHJ) organic solar cells (OSCs) with better photoconversion efficiency.

Keywords: Dexter carrier transfer, diffusion coefficient, exciton diffusion length, Föster resonance energy transfer, photoactive materials, photophysical parameters

Procedia PDF Downloads 302

Authors: Makhlouf Sandy, Adem Ziad, Taher Fadia, Magnier Sylvie

Abstract:

The electronic structure of 90ZrS has been investigated using Ab-initio methods based on Complete Active Space Self Consistent Field and Multi-reference Configuration Interaction (CASSCF/MRCI). The number of predicted states has been extended to 14 singlet and 12 triplet lowest-lying states situated below 36000cm-1. The equilibrium energies of these 26 lowest-lying electronic states have been calculated in the 2S+1Λ(±) representation. The potential energy curves have been plotted in function of the inter-nuclear distances in a range of 1.5 to 4.5Å. Spectroscopic constants, permanent electric dipole moments and transition dipole moments between the different electronic states have also been determined. A discrepancy error of utmost 5% for the majority of values shows a good agreement with available experimental data. The ground state is found to be of symmetry X1Σ+ with an equilibrium inter-nuclear distance Re= 2.16Å. However, the (1)3Δ is the closest state to X1Σ+ and is situated at 514 cm-1. To the best of our knowledge, this is the first time that the spin-orbit coupling has been investigated for all the predicted states of ZrS. 52 electronic components in the Ω(±) representation have been predicted. The energies of these components, the spectroscopic constants ωe, ωeχe, βe and the equilibrium inter-nuclear distances have been also obtained. The percentage composition of the Ω state wave-functions in terms of S-Λ states was calculated to identify their corresponding main parents. These (SOC) calculations have determined the shift between (1)3Δ1 and X1Σ+ states and confirmed the ground state type being 1Σ+.

Keywords: CASSCF/MRCI, electronic structure, spin-orbit effect, zirconium monosulfide

Procedia PDF Downloads 142