Search results for: quantum dipole emitter

Authors: Anitha Kandasamy, Thirumurugan Ramaiah

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Interestingly, organic materials exhibit large optical nonlinearity with quick responses and having the flexibility of molecular tailoring using computational modelling and favourable synthetic methodologies. Pyridine based organic compounds and carboxylic acid contained aromatic compounds play a crucial role in crystal engineering of NCS complexes that displays admirable optical nonlinearity with fast response and favourable physicochemical properties such as low dielectric constant, wide optical transparency and large laser damage threshold value requires for optoelectronics device applications. Based on these facts, it was projected to form an acentric molecule of π-conjugated system interaction with appropriately replaced electron donor and acceptor groups for achieving higher SHG activity in which quinoline-2-carboyxlic acid is chosen as an electron acceptor and capable of acting as an acid as well as a base molecule, while 2-amino-4-methylpyridine is used as an electron donor and previously employed in numerous proton transfer complexes for synthesis of NLO materials for optoelectronic applications. 2-amino-4-mehtylpyridinium quinoline-2-carboxylate molecular complex (2AQ) is having π-donor-acceptor groups in which 2-amino-4-methylpyridine donates one of its electron to quinoline -2-carboxylic acid thereby forming a protonated 2-amino-4-methyl pyridinium moiety and mono ionized quinoline-2-carboxylate moiety which are connected via N-H…O intermolecular interactions with non-centrosymmetric crystal packing arrangement at microscopic scale is accountable to the enhancement of macroscopic second order NLO activity. The 2AQ crystal was successfully grown by a slow evaporation solution growth technique and its structure was determined in orthorhombic crystal system with acentric, P212121, space group. Hirshfeld surface analysis reveals that O…H intermolecular interactions primarily contributed with 31.0 % to the structural stabilization of 2AQ. The molecular structure of title compound has been confirmed by 1H and 13C NMR spectral studies. The vibrational modes of functional groups present in 2AQ have been assigned by using FTIR and FT-Raman spectroscopy. The grown 2AQ crystal exhibits high optical transparency with lower cut-off wavelength (275 nm) within the region of 275-1500 nm. The laser study confirmed that 2AQ exhibits high SHG efficiency of 12.6 times greater than that of KDP. TGA-DTA analysis revealed that 2AQ crystal had a thermal stability of 223 °C. The low dielectric constant and low dielectric loss at higher frequencies confirmed good crystalline nature with fewer defects of grown 2AQ crystal. The grown crystal exhibits soft material and positive photoconduction behaviour. Mulliken atomic distribution and FMOs analysis suggested that the strong intermolecular hydrogen bonding which lead to the enhancement of NLO activity. These properties suggest that 2AQ crystal is a suitable material for optoelectronic and laser frequency conversion applications.

Keywords: crystal growth, NLO activity, proton transfer complex, quantum chemical investigation

Procedia PDF Downloads 122

Authors: Seungwon Han, Sung young Yoo, Tae Wan Kim

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The objective of this study was to measure the changes in the photochemical response in the leaves of red pepper (Capsium annuum L.) after foliar fertilization of amino acid and small peptides derived from the waste egg. As a nitrogen fertilizer, waste eggs were incubated over one 1week and then degraded as amino acids and small peptides. The smaller peptides less than 20 kDa were identified by matrix-assisted laser desorption ionization-time of flight mass spectrometry (MALDI-TOF-MS). MALDI-TOF-MS as a rapid analysis method was to show the molecular mass of degraded egg protein. The sequences of peptides were identified as follows; γ-Glu- Cys-γ-Glu-Cys-γ-Glu-Cys)-Ser and γ-Glu-Cys-γ-Glu-Cys-γ-Glu- Cys)-Gly. It was clearly illuminated that the parameters related to quantum yields for PSI electron transport (ΦRE1O, ΨRE1O, δRE1O) and RC/ABS have increased tendency by small peptide application. On the other hand, phenomenological energy fluxes (ABSO/CSM, TRO/CSM, ET2O/CSM, RE1O/CSM, DIO/CSM) have considerably fluctuated with foliar fertilization of small peptides. In conclusion, the small peptides can enhance the photochemical activities from photosystem II to photosystem I. This study was financially supported by RDA Agenda Project PJ 016196012022.

Keywords: electron transport, foliar fertilization, small peptide, waste egg

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Authors: Abhishek Ranga

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The study examined the effect of accounting choice and level of disclosure on the firm’s implied cost of equity in Indian environment. For the study accounting choice was classified as aggressive or conservative depending upon the firm’s choice of accounting methods, accounting policies and accounting estimates. Level of disclosure is the quantum of financial and non-financial information disclosed in firm’s annual report, essentially in note to accounts section, schedules forming part of financial statements and Management Discussion and Analysis report. Regression models were developed with cost of equity as a dependent variable and accounting choice, level of disclosure as an independent variable along with selected control variables. Cost of equity was measured using Edward-Bell-Ohlson (EBO) valuation model, to measure accounting choice Modified-Jones-Model (MJM) was used and level of disclosure was measured using a disclosure index essentially drawn from Botosan study. Results indicated a negative association between the implied cost of equity and conservative accounting choice and also between level of disclosure and cost of equity.

Keywords: aggressive accounting choice, conservative accounting choice, disclosure, implied cost of equity

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Authors: Revant Nayar

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In this work, we recast the equations describing large scale structure, and by extension all nonlinear fluids, in the path integral formalism. We first calculate the well known two and three point functions using Schwinger Keldysh formalism used commonly to perturbatively solve path integrals in non- equilibrium systems. Then we include EFT corrections due to pressure, viscosity, and noise as effects on the time-dependent propagator. We are able to express results for arbitrary two and three point correlation functions in LSS in terms of differential operators acting on a triple K master intergral. We also, for the first time, get analytical results for more general initial conditions deviating from the usual power law P∝kⁿ by introducing a mass scale in the initial conditions. This robust field theoretic formalism empowers us with tools from strongly coupled QFT to study the strongly non-linear regime of LSS and turbulent fluid dynamics such as OPE and holographic duals. These could be used to capture fully the strongly non-linear dynamics of fluids and move towards solving the open problem of classical turbulence.

Keywords: quantum field theory, cosmology, effective field theory, renormallisation

Procedia PDF Downloads 135

Authors: O. Maximova, I. L. Danilovich, E. B. Deeva, K. Y. Bukhteev, A. A. Vorobyova, I. V. Morozov, O. S. Volkova, E. A. Zvereva, I. V. Solovyev, S. A. Nikolaev, D. Phuyal, M. Abdel-Hafiez, Y. C. Wang, J. Y. Lin, J. M. Chen, D. I. Gorbunov, K. Puzniak, B. Lake, A. N. Vasiliev

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The low-dimensional magnetic systems tend to reveal exotic spin liquid ground states or form peculiar types of long-range order. Among systems of vivid interest are those characterized by the triangular motif in two dimensions. The realization of either ordered or disordered ground state in a triangular, honeycomb, or kagome lattices is are dictated by the competition of exchange interactions, also being sensitive to anisotropy and the spin value of magnetic ions. While the low-spin Heisenberg systems may arrive at a spin liquid long-range entangled quantum state with emergent gauge structures, the high-spin Ising systems may establish the rigid non-collinear structures. This study presents the case of chiral non-coplanar inverted umbrella-type ferrimagnet formed in cobalt nitrate Co(NO₃)₂ below T

Keywords: chiral magnetic structures, low dimensional magnetic systems, umbrella-type ferrimagnets, chiral non-coplanar magnetic structures

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Authors: Tadesse Desta Gidey, Gebregziabher Kahsay, Pooran Singh

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This work focuses on the theoretical investigation of the coexistence of superconductivity and Spin Density Wave (SDW)in Ferropnictide Ba₁₋ₓKₓFe₂As₂. By developing a model Hamiltonian for the system and by using quantum field theory Green’s function formalism, we have obtained mathematical expressions for superconducting transition temperature TC), spin density wave transition temperature (Tsdw), superconductivity order parameter (Sc), and spin density wave order parameter (sdw). By employing the experimental and theoretical values of the parameters in the obtained expressions, phase diagrams of superconducting transition temperature (TC) versus superconducting order parameter (Sc) and spin density wave transition temperature (Tsdw), versus spin density wave order parameter (sdw) have been plotted. By combining the two phase diagrams, we have demonstrated the possible coexistence of superconductivity and spin density wave (SDW) in ferropnictide Ba1−xKxFe2As2.

Keywords: Superconductivity, Spin density wave, Coexistence, Green function, Pnictides, Ba₁₋ₓKₓFe₂As₂

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Authors: Ishraq M. Anjum

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Distributed Bragg reflectors are used in vertical-cavity surface-emitting lasers (VCSELs) in order to achieve very high reflectivity. Use of metamaterial in place of distributed Bragg reflector can reduce the device size significantly. A silicon-based metamaterial near perfect reflector is designed to be used in place of distributed Bragg reflectors in VCSELs. Mie resonance in dielectric microparticles is exploited in order to design the metamaterial. A reflectivity of 98.31% is achieved using finite-difference time-domain method. An 808nm double intra-cavity contacted VCSEL structure with 1.5 λ cavity is proposed using this metamaterial near perfect reflector. The active region is designed to be composed of seven GaAs/AlGaAs quantum wells. Upon numerical investigation of the designed VCSEL structure, the threshold current is found to be 2.96 mA at an aperture of 40 square micrometers and the maximum output power is found to be 71 mW at a current of 141 mA. Miniaturization of conventional VCSELs is possible using this design.

Keywords: GaAs, LASER, metamaterial, VCSEL, vertical cavity surface emitting laser

Procedia PDF Downloads 183

Authors: Valeria Butera, Norihisa Fukaya, Jun-Chu Choi, Kazuhiko Sato, Yoong-Kee Choe

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Several silicon dioxide sources can react with dimethyl carbonate (DMC) in presence of alkali bases catalysts to ultimately produce tetramethoxysilane (TMOS). Experimental findings suggested that the reaction proceeds through several steps in which the first molecule of DMC is converted to dimethylsilyloxide (DMOS) and CO₂. Following the same mechanistic steps, a second molecule of DMC reacts with the DMOS to afford the final product TMOS. Using a cluster model approach, a quantum-mechanical investigation of the first part of the reaction leading to DMOS formation is reported with a twofold purpose: (1) verify the viability of the reaction mechanism proposed on the basis of experimental evidences .(2) compare the behaviors of three different alkali hydroxides MOH, where M=Li, K and Cs, to determine whether diverse ionic radius and charge density can be considered responsible for the observed differences in reactivity. Our findings confirm the observed experimental trend and furnish important information about the effective role of the alkali hydroxides giving an explanation of the different catalytic activity of the three metal cations.

Keywords: Alcoxysilanes production, cluster model approach, DFT, DMC conversion

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Authors: Abdellahi Cheikh

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With the emergence of quantum computers with very powerful capabilities, the security of the exchange of shared keys between two interlocutors poses a big problem in terms of the rapid development of technologies such as computing power and computing speed. Therefore, the Diffie-Hellmann (DH) algorithm is more vulnerable than ever. No mechanism guarantees the security of the key exchange, so if an intermediary manages to intercept it, it is easy to intercept. In this regard, several studies have been conducted to improve the security of key exchange between two interlocutors, which has led to interesting results. The modification made on our model Diffie-Hellman-RSA-AES (DRA), which encrypts the information exchanged between two users using the three-encryption algorithms DH, RSA and AES, by using stenographic photos to hide the contents of the p, g and ClesAES values that are sent in an unencrypted state at the level of DRA model to calculate each user's public key. This work includes a comparative study between the DRA model and all existing solutions, as well as the modification made to this model, with an emphasis on the aspect of reliability in terms of security. This study presents a simulation to demonstrate the effectiveness of the modification made to the DRA model. The obtained results show that our model has a security advantage over the existing solution, so we made these changes to reinforce the security of the DRA model.

Keywords: Diffie-Hellmann, DRA, RSA, advanced encryption standard

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Authors: Shreya Banerjee, Prasanta K. Panigrahi

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The three-way distributive entanglement is shown to be related to the parallelism of vectors. Using a measurement-based approach a set of 2−dimensional vectors is formed, representing the post-measurement states of one of the parties. These vectors originate at the same point and have an angular distance between them. The area spanned by a pair of such vectors is a measure of the entanglement of formation. This leads to a geometrical manifestation of the 3−tangle in 2−dimensions, from inequality in the area which generalizes for n− qubits to reveal that the n− tangle also has a planar structure. Quantifying the genuine n−party entanglement in every 1|(n − 1) bi-partition it is shown that the genuine n−way entanglement does not manifest in n− tangle. A new quantity geometrically similar to 3−tangle is then introduced that represents the genuine n− way entanglement. Extending the formalism to 3− qutrits, the nonlocality without entanglement can be seen to arise from a condition under which the post-measurement state vectors of a separable state show parallelism. A connection to nontrivial sum uncertainty relation analogous to Maccone and Pati uncertainty relation is then presented using decomposition of post-measurement state vectors along parallel and perpendicular direction of the pre-measurement state vectors. This study opens a novel way to understand multiparty entanglement in qubit and qudit systems.

Keywords: Geometry of quantum entanglement, Multipartite and distributive entanglement, Parallelism of vectors , Tangle

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Authors: Nidal H. Abu-Zahra, Aruna P. Wanninayake

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Copper Oxide (CuO) is a p-type semiconductor with a band gap energy of 1.5 eV, this is close to the ideal energy gap of 1.4 eV required for solar cells to allow good solar spectral absorption. The inherent electrical characteristics of CuO nano particles make them attractive candidates for improving the performance of polymer solar cells when incorporated into the active polymer layer. The UV-visible absorption spectra and external quantum efficiency of P3HT/PC70BM solar cells containing different weight percentages of CuO nano particles showed a clear enhancement in the photo absorption of the active layer, this increased the power conversion efficiency of the solar cells by 24% in comparison to the reference cell. The short circuit current of the reference cell was found to be 5.234 mA/cm2 and it seemed to increase to 6.484 mA/cm2 in cells containing 0.6 mg of CuO NPs; in addition the fill factor increased from 61.15% to 68.0%, showing an enhancement of 11.2%. These observations suggest that the optimum concentration of CuO nano particles was 0.6 mg in the active layer. These significant findings can be applied to design high-efficiency polymer solar cells containing inorganic nano particles.

Keywords: copper oxide nanoparticle, UV-visible spectroscopy, polymer solar cells, P3HT/PCBM

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Authors: Nisha Deopa, Allam Srinivasa Rao

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Quaternary potassium lead alumino borate (KPbAlB) glasses doped with different concentration of Eu³⁺ ions have been synthesized by melt quench technique and characterized by X-ray diffraction (XRD), Scanning electron microscope (SEM), Photoluminescence (PL), Time-resolved photoluminescence (TRPL) and CIE-chromaticity co-ordinates to study their luminescence behavior. A broad hump was observed in XRD spectrum confirms glassy nature of as-prepared glasses. By using Judd-Ofelt (J-O) theory, various radiative parameters for the prominent fluorescent levels of Eu³⁺ have been investigated. The intense emission peak was observed at 613 nm (⁵D₀→⁷F₂) under 393 nm excitation, matches well with the excitation of n-UV LED chips. The decay profiles observed for ⁵D₀ level were exponential for lower Eu³⁺ ion concentration while non-exponential for higher concentration, which may be due to efficient energy transfer between Eu³⁺-Eu³⁺ through cross relaxation and subsequent quenching observed. From the emission cross-sections, branching ratios, quantum efficiency and CIE coordinates, it was concluded that 7 mol % of Eu³⁺ ion concentration (glass B) is optimum in KPbAlB glasses for photonic device application.

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

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Authors: BenedictI Ita, Etido P. Inyang

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In this work, the resolutions of the N-dimensional Schrödinger equation with the screened modified Kratzerplus inversely quadratic Yukawa potential (SMKIQYP) have been obtained with the Greene-Aldrich approximation scheme using the Nikiforov-Uvarov method. The eigenvalues and the normalized eigenfunctions are obtained. We then apply the energy spectrum to study four (HCl, N₂, NO, and CO) diatomic molecules. The results show that the energy spectra of these diatomic molecules increase as quantum numbers increase. The energy equation was also used to calculate the partition function and other thermodynamic properties. We predicted the partition function of CO and NO. To check the accuracy of our work, the special case (Modified Kratzer and screened Modified Kratzer potentials) of the collective potential energy eigenvalues agrees excellently with the existing literature.

Keywords: Schrödinger equation, Nikiforov-Uvarov method, modified screened Kratzer, inversely quadratic Yukawa potential, diatomic molecules

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Authors: Rania Ajmi, Faiza Allouche Khebour, Aude Nuscia Taibi, Sirine Essasi

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Urban green spaces (UGS) as an important contributor can be a significant part of sustainable development. A spatial method was employed to assess and map the spatial distribution of UGS in five districts in Sousse, Tunisia. Ecological management of UGS is an essential factor for the sustainable development of the city; hence the municipality of Sousse has decided to support the districts according to different green spaces characters. And to implement this policy, (1) a new GIS web application was developed, (2) then the implementation of the various green spaces was carried out, (3) a spatial mapping of UGS using Quantum GIS was realized, and (4) finally a data processing and statistical analysis with RStudio programming language was executed. The intersection of the results of the spatial and statistical analyzes highlighted the presence of an imbalance in terms of the spatial UGS distribution in the study area. The discontinuity between the coast and the city's green spaces was not designed in a spirit of network and connection, hence the lack of a greenway that connects these spaces to the city. Finally, this GIS support will be used to assess and monitor green spaces in the city of Sousse by decision-makers and will contribute to improve the well-being of the local population.

Keywords: distributions, GIS, green space, imbalance, spatial analysis

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Authors: Sao-Jeng Chao, Chia-Yun Wei, Si-Han Lai, Cheng-Yu Huang, Yu-Han Teng

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In Taiwan, the landforms are mainly dominated by mountains and hills. Many road sections of the National Highway are impossible to avoid problems such as slope excavation or slope filling. In order to increase the safety of the slope, various slope protection methods are used to stabilize the slope, especially the soil anchor technique is the most common. This study is inspired by the soil liquefaction potential map. The concept of the potential map is widely used. The typhoon, earth-rock flow, tsunami, flooded area, and the recent discussion of soil liquefaction have safety potential concepts. This paper brings the concept of safety potential to the anchored slope. Because the soil anchor inspection is only the concept of points, this study extends the concept of the point to the surface, using the Quantum GIS program to present the slope damage area, and depicts the slope appearance and soil anchor point with the slope as-built drawing. The soil anchor scores are obtained by anchor inspection data, and the low, medium and high potential areas are remitted by interpolation. Thus, the area where the anchored slope may be harmful is judged and relevant maintenance is provided. The maintenance units can thus prevent judgment and deal with the anchored slope as soon as possible.

Keywords: anchor, slope, potential map, lift-off test, existing load

Procedia PDF Downloads 141

Authors: M. Benhaliliba, A. Ben Ahmed, C.E. Benouis, A.Ayeshamariam

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The properties of nonlinear optical NLOs are examined, and the results confirm the 2.19 eV HOMO-LUMO mismatch. In the Al-Pc cluster, certain functional bond lengths and bond angles have been observed. The Quantum chemical method (DFT and TD-DFT) and Vibrational spectra properties of AlPc are studied. X-ray pattern reveals the crystalline structure along with the (242) orientation of the AlPc organic thin layer. UV-Vis shows the frequency selective behavior of the device. The absorbance of such layer exhibits a high value within the UV range and two consecutive peaks within visible range. Spin coating is used to make an organic diode based on the Aluminium-phthalocynanine (AlPc-Cl) molecule. Under dark and light conditions, electrical characterization of Ag/AlPc/Si/Au is obtained. The diode's high rectifying capability (about 1x104) is subsequently discovered. While the height barrier is constant and saturation current is greatly reliant on light, the ideality factor of such a diode increases to 6.9 which confirms the non-ideality of such a device. The Cheung-Cheung technique is employed to further the investigation and gain additional data such as series resistance and barrier height.

Keywords: AlPc-Cl organic material, nonlinear optic, optical filter, diode

Procedia PDF Downloads 141

Authors: Vallisree Sivathanu, Kumaraswamidhas Lakshmi Annamalai, Trupti Ranjan Lenka

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We report a tandem solar cell model with Silicon as the bottom cell absorber material and Cu₂BaSn(S, Se)₄(CBTSSe) as absorber material for the top cell. As a first step, the top and bottom cells were modelled and validated by comparison with the experiment. Once the individual cells are validated, then the tandem structure is modelled with Indium Tin Oxide(ITO) as conducting layer between the top and bottom cells. The tandem structure yielded better open circuit voltage and fill factor; however, the efficiency obtained is 7.01%. The top cell and the bottom cells are investigated with the help of electron-hole current density, photogeneration rate, and external quantum efficiency profiles. In order to minimize the various loss mechanisms in the tandem solar cell, the material parameters are optimized within experimentally achievable limits. Initially, the top cell optimization was carried out; then, the bottom cell is optimized for maximizing the light absorption, and upon minimizing the current and photon losses in the tandem structure, the maximum achievable efficiency is predicted to be 19.52%.

Keywords: CBTSSe, silicon, tandem, solar cell, device modeling, current losses, photon losses

Procedia PDF Downloads 118

Authors: Nisha Deopa, A. S. Rao

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Neodymium doped lithium lead alumino borate glasses were synthesized with the molar composition 10Li₂O – 10PbO – (10-x) Al₂O₃ – 70B₂O₃ – xNd₂O₃ (where, x = 0.1, 0.5, 1.0, 1.5, 2.0 and 2.5 mol %) via conventional melt quenching technique to understand their lasing potentiality. From the absorption spectra, Judd-Ofelt intensity parameters along with various spectroscopic parameters have been estimated. The emission spectra recorded for the as-prepared glasses under investigation exhibit two emission transitions, ⁴F₃/₂→⁴I₁₁/₂ (1063 nm) and ⁴F₃/₂→⁴I₉/₂ (1350 nm) for which radiative parameters have been evaluated. The emission intensity increases with increase in Nd³⁺ ion concentration up to 1 mol %, and beyond concentration quenching took place. The decay profile shows single exponential nature for lower Nd³⁺ ions concentration and non-exponential for higher concentration. To elucidate the nature of energy transfer process, non-exponential decay curves were well fitted to Inokuti-Hirayama model. The relatively high values of emission cross-section, branching ratio, lifetimes and quantum efficiency suggest that 1.0 mol% of Nd³⁺ in LiPbAlB glasses is aptly suitable to generate lasing action in NIR region at 1063 nm.

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

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Authors: Hui-Yun Cao, Hai-Qing Zhou

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The high precision measurements and experiments play more and more important roles in particle physics and atomic physics. To analyse the precise experimental data sets, the corresponding precise and reliable theoretical calculations are necessary. Until now, the form factors of elemental constituents such as pion and proton are still attractive issues in current Quantum Chromodynamics (QCD). In this work, the two-photon-exchange (TPE) effects in ep→enπ⁺ at small -t are discussed within a hadronic model. Under the pion dominance approximation and the limit mₑ→0, the TPE contribution to the amplitude can be described by a scalar function. We calculate TPE contributions to the amplitude, and the unpolarized differential cross section with the only elastic intermediate state is considered. The results show that the TPE corrections to the unpolarized differential cross section are about from -4% to -20% at Q²=1-1.6 GeV². After considering the TPE corrections to the experimental data sets of unpolarized differential cross section, we analyze the TPE corrections to the separated cross sections σ(L,T,LT,TT). We find that the TPE corrections (at Q²=1-1.6 GeV²) to σL are about from -10% to -30%, to σT are about 20%, and to σ(LT,TT) are much larger. By these analyses, we conclude that the TPE contributions in ep→enπ⁺ at small -t are important to extract the separated cross sections σ(L,T,LT,TT) and the electromagnetic form factor of π⁺ in the experimental analysis.

Keywords: differential cross section, form factor, hadronic, two-photon

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Authors: Ayorinde B. Ogunremi, Kehinde A. Adewoyin, Adebamwo Adebayo

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Record of radionuclide concentration in an environment is essential to ensure human safety due to exposure to ionizing radiation. This study aimed at assessing the radionuclide concentration and doses from soil samples in the study area. Twenty soil samples were collected and dried in the oven at 110°C to remove the moisture, pulverized, and sieved. 200 g of each of the samples were sealed in cylindrical sample holders; they were left for four weeks to attain secular equilibrium between ²²⁶Ra and its decay daughters, after which the sample was analyzed using gamma-ray spectrometry. After the well-guided procedure for the calibrations, the analysis of the samples was carried out using a well-calibrated NaI (TI) and well-shielded detector coupled to a computer resident quantum MCA2100 R Multichannel analyzer for 36,000 s. The mean activity concentrations of ⁴⁰K, ²²⁶Ra, and ²³²Th obtained were calculated to be 272.37 ± 33.58, 10.97 ± 3.24, 9.39 ± 2.27 Bqkg-1 respectively. The average absorbed dose obtained was 22.10 nGy/h. The radium equivalent activity (Raeq) was estimated to be 43.27 Bq/kg. The activity concentrations (Bq/kg) were below the recommended values, which are 420, 33, and 45 for ⁴⁰K, ²²⁶Ra, and ²³²Th, respectively. Considering the results, we conclude thus, the radiation level within the estate poses no significant health risk on dwellers and workers.

Keywords: absorbed, effective, multichannel, radionuclide

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Authors: Sascha E. Oswald, Jan Busch

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The in-situ dechlorination of contamination by chlorinated solvents in groundwater via zero-valent iron (nZVI) is potentially an efficient and prompt remediation method. A key requirement is that nZVI has to be introduced in the subsurface in a way that substantial quantities of the contaminants are actually brought into direct contact with the nZVI in the aquifer. Thus it could be a more flexible and precise alternative to permeable reactive barrier techniques using granular iron. However, nZVI are often limited by fast agglomeration and sedimentation in colloidal suspensions, even more so in the aquifer sediments, which is a handicap for the application to treat source zones or contaminant plumes. Colloid-supported nZVI show promising characteristics to overcome these limitations and Carbo-Iron Colloids is a newly developed composite material aiming for that. The nZVI is built onto finely ground activated carbon of about a micrometer diameter acting as a carrier for it. The Carbo-Iron Colloids are often suspended with a polyanionic stabilizer, and carboxymethyl cellulose is one with good properties for that. We have investigated the transport behavior of Carbo-Iron Colloids (CIC) on different scales and for different conditions to assess its mobility in aquifer sediments as a key property for making its application feasible. The transport properties were tested in one-dimensional laboratory columns, a two-dimensional model aquifer and also an injection experiment in the field. Those experiments were accompanied by non-invasive tomographic investigations of the transport and filtration processes of CIC suspensions. The laboratory experiments showed that a larger part of the CIC can travel at least scales of meters for favorable but realistic conditions. Partly this is even similar to a dissolved tracer. For less favorable conditions this can be much smaller and in all cases a particular fraction of the CIC injected is retained mainly shortly after entering the porous medium. As field experiment a horizontal flow field was established, between two wells with a distance of 5 meters, in a confined, shallow aquifer at a contaminated site in North German lowlands. First a tracer test was performed and a basic model was set up to define the design of the CIC injection experiment. Then CIC suspension was introduced into the aquifer at the injection well while the second well was pumped and samples taken there to observe the breakthrough of CIC. This was based on direct visual inspection and total particle and iron concentrations of water samples analyzed in the laboratory later. It could be concluded that at least 12% of the CIC amount injected reached the extraction well in due course, some of it traveling distances larger than 10 meters in the non-uniform dipole flow field. This demonstrated that these CIC particles have a substantial mobility for reaching larger volumes of a contaminated aquifer and for interacting there by their reactivity with dissolved contaminants in the pore space. Therefore they seem suited well for groundwater remediation by in-situ formation of reactive barriers for chlorinated solvent plumes or even source removal.

Keywords: carbo-iron colloids, chlorinated solvents, in-situ remediation, particle transport, plume treatment

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Authors: Abdul Majid, Alia Jabeen, Nimra Zulifqar

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The inorganic molecular crystal (IMCs) due to their unusual structure has grabbed a lot of attention due to anisotropy in crystal structure. The IMCs consist of the molecular structures joined together via weak forces. Therefore, a difference between the bonding between the inter-cage and intra-cage interactions exists. To look closely at the bonding and interactions, we investigated interactions between two cages of Sb2O3 structure. The interactions were characterized via Extended Transition State-Natural Orbital for Chemical Valence-method (ETS-NOCV), Natural Bond Orbitals (NBO) and Quantum Theory of Atoms in Molecules (QTAIM). The results revealed strong intra-cage covalent bonding while weak van der Waals (vdWs) interactions along inter-cages exits. This structure cannot be termed as layered material although they have anisotropy in bonding and presence of weak vdWs interactions but its bulk is termed as inorganic layered clusters. This is due to the fact that the free standing sheet/films with these materials are not possible. This type of structures may be the most feasible to be used for the system to deal with high pressures and stress bearing materials.

Keywords: inorganic molecular crystals, density functional theory, cages, interactions

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Authors: S. K. Maanju, K. Saha, Sonam Yadav

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Rapid urbanization growth and multi-faceted regional level industrialization is posing serious threat to natural groundwater resource in State of Rajasthan which constitute major semi-arid part of India. The groundwater resources of the State are limited and cannot withstand the present rate of exploitation for quite a long time. Recharging of groundwater particularly in the western part, where annual precipitation does not exceed a few centimeters, is extremely slow and cannot replenish the exploited quantum. Hence, groundwater in most of the parts of this region has become an exhausting resource. In major parts water table is lowering down rapidly and continuously. The human beings of this semi-arid region are used to suffering from extreme climatic conditions of arid to semi-arid nature and acute shortage of water. The quality of groundwater too in many areas of this region is not up to the standards prescribed by the health organizations like WHO and BIS. This semi-arid region is one of the highly fluoride contaminated area of India as well as have excess, nitrates, sulphates, chlorides and total dissolved solids at various locations. Therefore, concerted efforts are needed towards sustainable development of groundwater in this State of India.

Keywords: Rajasthan, water, exploitation, sustainable, development and resource

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Authors: Nuridayanti Che Khalib, Kaliyaperumal Thanigaimani, Suhana Arshad, Ibrahim Abdul Razak

Abstract:

The 1:1 co-crystal of 2-amino-4-chloro-6-methylpyrimidine (2A4C6MP) with 4-methylbenzoic acid (4MBA) (I) has been prepared by slow evaporation method in methanol, which was crystallized in monoclinic C2/c space group, Z = 8, a = 28.431 (2) Å, b = 7.3098 (5) Å, c = 14.2622 (10) Å, and β = 109.618 (3)°. The presence of unionized –COOH functional group in co-crystal I was identified both by spectral methods (1H and 13C NMR, FTIR) and X-ray diffraction structural analysis. The 2A4C6MP molecule interact with the carboxylic group of the respective 4MBA molecule through N—H⋯O and O—H⋯N hydrogen bonds, forming a cyclic hydrogen –bonded motif R22(8). The crystal structure was stabilized by Npyrimidine-H⋯O=C and C=O-H⋯Npyrimidine types hydrogen bonding interactions. Theoretical investigations have been computed by HF and density function (B3LYP) method with 6-311+G(d,p) basis set. The vibrational frequencies together with 1H and 13C NMR chemical shifts have been calculated on the fully optimized geometry of co-crystal I. Theoretical calculations are in good agreement with the experimental results. Solvent-free formation of this co-crystal I is confirmed by powder X-ray diffraction analysis.

Keywords: supramolecular co-crystal, 2-amino-4-chloro-6-methylpyrimidine, Harthree-Fock and DFT studies, spectroscopic analysis

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Authors: Akeel A. Shah, Tong Zhang

Abstract:

Computational approaches to learning the properties of materials are commonplace, motivated by the need to screen or design materials for a given application, e.g., semiconductors and energy storage. Experimental approaches can be both time consuming and costly. Unfortunately, computational approaches such as ab-initio electronic structure calculations and classical or ab-initio molecular dynamics are themselves can be too slow for the rapid evaluation of materials, often involving thousands to hundreds of thousands of candidates. Machine learning assisted approaches have been developed to overcome the time limitations of purely physics-based approaches. These approaches, on the other hand, require large volumes of data for training (hundreds of thousands on many standard data sets such as QM7b). This means that they are limited by how quickly such a large data set of physics-based simulations can be established. At high fidelity, such as configuration interaction, composite methods such as G4, and coupled cluster theory, gathering such a large data set can become infeasible, which can compromise the accuracy of the predictions - many applications require high accuracy, for example band structures and energy levels in semiconductor materials and the energetics of charge transfer in energy storage materials. In order to circumvent this problem, multi-fidelity approaches can be adopted, for example the Δ-ML method, which learns a high-fidelity output from a low-fidelity result such as Hartree-Fock or density functional theory (DFT). The general strategy is to learn a map between the low and high fidelity outputs, so that the high-fidelity output is obtained a simple sum of the physics-based low-fidelity and correction, Although this requires a low-fidelity calculation, it typically requires far fewer high-fidelity results to learn the correction map, and furthermore, the low-fidelity result, such as Hartree-Fock or semi-empirical ZINDO, is typically quick to obtain, For high-fidelity outputs the result can be an order of magnitude or more in speed up. In this work, a new multi-fidelity approach is developed, based on a graph convolutional network (GCN) combined with semi-supervised learning. The GCN allows for the material or molecule to be represented as a graph, which is known to improve accuracy, for example SchNet and MEGNET. The graph incorporates information regarding the numbers of, types and properties of atoms; the types of bonds; and bond angles. They key to the accuracy in multi-fidelity methods, however, is the incorporation of low-fidelity output to learn the high-fidelity equivalent, in this case by learning their difference. Semi-supervised learning is employed to allow for different numbers of low and high-fidelity training points, by using an additional GCN-based low-fidelity map to predict high fidelity outputs. It is shown on 4 different data sets that a significant (at least one order of magnitude) increase in accuracy is obtained, using one to two orders of magnitude fewer low and high fidelity training points. One of the data sets is developed in this work, pertaining to 1000 simulations of quinone molecules (up to 24 atoms) at 5 different levels of fidelity, furnishing the energy, dipole moment and HOMO/LUMO.

Keywords: .materials screening, computational materials, machine learning, multi-fidelity, graph convolutional network, semi-supervised learning

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Authors: Wannakorn Sangthongngam, Melissa Huerta, Jaewoo Kim, Doyeon Kim

Abstract:

Continuous glucose monitoring systems are essential for diabetics to avoid health complications but come at a costly price, especially when insurance does not fully cover the diabetic testing kits needed. This paper proposes a noninvasive continuous glucose monitoring system to provide an accessible, low-cost, and painless alternative method of accurate glucose measurements to help improve quality of life. Using a light source with a wavelength of 850nm illuminates the fingertip for the photodetector to detect the transmitted light. Utilizing SeeDevice’s photon-assisted tunneling photodetector (PAT-PD)-based QMOS™ sensor, fluctuations of voltage based on photon absorption in blood cells are comparable to traditional glucose measurements. The performance of the proposed method was validated using 4 test participants’ transmitted voltage readings compared with measurements obtained from the Accu-Chek glucometer. The proposed method was able to successfully measure concentrations from linear regression calculations.

Keywords: continuous glucose monitoring, non-invasive continuous glucose monitoring, NIR, photon-assisted tunneling photodetector, QMOS™, wearable device

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Authors: Reena Panchal, Maunik Jani, S. M. Vyas, G. R. Pandya

Abstract:

Group V-VI compounds have a narrow bandgap, which makes them useful in many electronic devices. In bulk form, BiSbTe alloys are semi-metals or semi-conductors. They are used in thermoelectric and thermomagnetic devices, fabrication of ionizing, radiation detectors, LEDs, solid-state electrodes, photosensitive heterostructures, solar cells, ionic batteries, etc. Thin films of Bi₂Sb(₃-ₓ):Tex (where x = 0.1, 0.2, 0.3) of various thicknesses were grown by the thermal evaporation technique on a glass substrate at room temperature under a pressure of 10-₄ mbar for different time periods such as 10s, 15s, and 20s. The thickness of these thin films was also obtained by using the swaneopeol envelop method and compared those values with instrumental values. The optical absorption (%) data of thin films was measured in the wave number range of 650 cm-¹ to 4000 cm-¹. The band gap has been evaluated from these optical absorption data, and the results indicate that absorption occurred by a direct interband transition. It was discovered that when thickness decreased, the band gap increased; this dependency was inversely related to the square of thickness, which is explained by the quantum size effect. Using the values of bandgap, found the values of optical electronegativity (∆χ) and optical refractive index (η) using various relations.

Keywords: thin films, band gap, film thickness, optical study, size effect

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Authors: Sherwan Kher Alden Yakub Alsofy

Abstract:

In this paper, we consider the relativistic Hamilton-Jacobi (HJ) equation and study the Hawking radiation (HR) of scalar particles from uncharged Grumiller black hole (GBH) which is affordable for testing in astrophysics. GBH is also known as Rindler modified Schwarzschild BH. Our aim is not only to investigate the effect of the Rindler parameter A on the Hawking temperature (TH ), but to examine whether there is any discrepancy between the computed horizon temperature and the standard TH as well. For this purpose, in addition to its naive coordinate system, we study on the three regular coordinate systems which are Painlev´-Gullstrand (PG), ingoing Eddington- Finkelstein (IEF) and Kruskal-Szekeres (KS) coordinates. In all coordinate systems, we calculate the tunneling probabilities of incoming and outgoing scalar particles from the event horizon by using the HJ equation. It has been shown in detail that the considered HJ method is concluded with the conventional TH in all these coordinate systems without giving rise to the famous factor- 2 problem. Furthermore, in the PG coordinates Parikh-Wilczek’s tunneling (PWT) method is employed in order to show how one can integrate the quantum gravity (QG) corrections to the semiclassical tunneling rate by including the effects of self-gravitation and back reaction. We then show how these corrections yield a modification in the TH.

Keywords: ingoing Eddington, Finkelstein, coordinates Parikh-Wilczek’s, Hamilton-Jacobi equation

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Authors: Hassan Youssef Mohamed

Abstract:

In this paper, we show new wave equations, and by using the equations, we concluded that the strong force and the weak force are not fundamental, but they are quantum effects for electromagnetism. This result is different from the current scientific understanding about strong and weak interactions at all. So, we introduce three evidences for our theory. First, we prove the asymptotic freedom phenomenon in the strong force by using our model. Second, we derive the nuclear shell model as an approximation of our model. Third, we prove that the leptons do not participate in the strong interactions, and we prove the short ranges of weak and strong interactions. So, our model is consistent with the current understanding of physics. Finally, we introduce the electron-positron model as the basic ingredients for protons, neutrons, and all matters, so we can study all particles interactions and nuclear interaction as many-body problems of electrons and positrons. Also, we prove the violation of parity conservation in weak interaction as evidence of our theory in the weak interaction. Also, we calculate the average of the binding energy per nucleon.

Keywords: new wave equations, the strong force, the grand unification theory, hydrogen atom, weak force, the nuclear shell model, the asymptotic freedom, electron-positron model, the violation of parity conservation, the binding energy

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Authors: Yunusa Audu, Alona Cuevas Linatoc, Aisha Idris

Abstract:

The maximum carboxylation rate of Rubisco (Vcmax) and the maximum electron transport rate (Jmax), light compensation point (LCP), light saturation point (LSP), maximum photosynthesis (Amax), and apparent quantum yield (Aqy) are gas exchange characteristics that are derived from the carbon dioxide (CO2) and light response curves. This characteristics can be affected by the level of CO2 and light received by the plant. Moreover, the characteristics determines the photosynthetic capacity of the plant. The objective of the study is to evaluate the gas exchange characteristics of selected plant species of UTHM. Photosynthetic carbon dioxide (A\Ci) and light (A/Q) response curves were measured using portable photosynthesis system (LICOR). The results shows that both A/Ci and A/Q curves increases as CO2 and light increases, but reach to a certain point where the curves will become saturated. Spathodea campanulata was having the highest Vcmax (52.14±0.005 µmolCO2 m-2s-1), Jmax (104.461±0.011 µmolCO2 m-2s-1) and Aqy (0.072±0.001 mol CO2 mol-1 photons). The highest LCP was observed in Rhaphis excelsa (69.60±0.067 µmol photons m-2s-1) while the highest LSP was recorded for Costus spicatus (1576.69±0.173 µmol photons m-2s-1). It was concluded that the plants need high light intensity and CO2 for their maximum assimilation rate.

Keywords: Gas, Co2, Exchange, Plants

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