Search results for: Quantum dots.

Authors: V.K. Mukhomorov

Abstract:

The solvated electron is self-trapped (polaron) owing to strong interaction with the quantum polarization field. If the electron and quantum field are strongly coupled then the collective localized state of the field and quasi-particle is formed. In such a formation the electron motion is rather intricate. On the one hand the electron oscillated within a rather deep polarization potential well and undergoes the optical transitions, and on the other, it moves together with the center of inertia of the system and participates in the thermal random walk. The problem is to separate these motions correctly, rigorously taking into account the conservation laws. This can be conveniently done using Bogolyubov-Tyablikov method of canonical transformation to the collective coordinates. This transformation removes the translational degeneracy and allows one to develop the successive approximation algorithm for the energy and wave function while simultaneously fulfilling the law of conservation of total momentum of the system. The resulting equations determine the electron transitions and depend explicitly on the translational velocity of the quasi-particle as whole. The frequency of optical transition is calculated for the solvated electron in ammonia, and an estimate is made for the thermal-induced spectral bandwidth.

Keywords: Canonical transformations, solvated electron, width of the optical spectrum.

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Authors: R. Chanajaree, D. Luanwiset, K. Pongpratea

Abstract:

Dye removal is an environmental concern because the textile industries have been increasing by world population and industrialization. Adsorption is the technique to find adsorbents to remove dyes from wastewater. This method is low-cost and effective for dye removal. This work tries to develop effective adsorbents using the computational approach because it will be able to predict the possibility of the adsorbents for specific dyes in terms of binding free energies. The computational approach is faster and cheaper than the experimental approach in case of finding the best adsorbents. All starting structures of dyes and adsorbents are optimized by quantum calculation. The complexes between dyes and adsorbents are generated by the docking method. The obtained binding free energies from docking are compared to binding free energies from the experimental data. The calculated energies can be ranked as same as the experimental results. In addition, this work also shows the possible orientation of the complexes. This work used two experimental groups of the complexes of the dyes and adsorbents. In the first group, there are chitosan (adsorbent) and two dyes (reactive red (RR) and direct sun yellow (DY)). In the second group, there are poly(1,2-epoxy-3-phenoxy) propane (PEPP), which is the adsorbent, and 2 dyes of bromocresol green (BCG) and alizarin yellow (AY).

Keywords: Dye removal, binding free energies, quantum calculation, docking.

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Authors: M. Abdeshahian, M. Nabipour, M. Meskarbashee

Abstract:

To investigate effect of salt stress on Chlorophyll fluorescence four cultivars (fong,star,chamran and kharchia) of wheat (Triticum aestivum) plants subjected to salinity levels ( control,8,12 and 16 dsm-1 ) from one week after emergence to the end of stem elongation under greenhouse condition . results showed that quantum yield of photosystem II from light adopted leaves (ΦPSII), Photochemical quenching (qP) ,quantum yield of dark adopted leaves (fv/fm) and non photochemical quenching (NPq) were affected by salt stress . Salinity levels affected photosynthetic rate. Star and fong cultivars showed minimum and maximum levels of photosynthetic rate in respectively. Minimum photosynthetic rate differences between levels of salinity were shown in Kharchia. Shoot dry matter of all cultivars decreased by increasing salinity levels. Results showed that non photochemical quenching by salinity levels attribute to the decreases in shoot dry matter.

Keywords: salt stress, wheat, chlorophyll fluorescence, photosynthesis , shoot dry matter .

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Authors: Anil Kumar

Abstract:

Supersymmetric Quantum Mechanics is an interesting framework to analyze nonrelativistic quantal problems. Using these techniques, we construct a family of strictly isospectral Hulth´en potentials. Isospectral wave functions are generated and plotted for different values of the deformation parameter.

Keywords: Hulth´en potential, Isospectral Hamiltonian.

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Authors: Elias Akoury

Abstract:

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

Keywords: Lanthanide Tags, NMR spectroscopy, residual dipolar coupling, quantum mechanics of spin dynamics.

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Authors: Mohd A. Mezher, Maysam F. Abbod

Abstract:

Genetic Folding (GF) a new class of EA named as is introduced for the first time. It is based on chromosomes composed of floating genes structurally organized in a parent form and separated by dots. Although, the genotype/phenotype system of GF generates a kernel expression, which is the objective function of superior classifier. In this work the question of the satisfying mapping-s rules in evolving populations is addressed by analyzing populations undergoing either Mercer-s or none Mercer-s rule. The results presented here show that populations undergoing Mercer-s rules improve practically models selection of Support Vector Machine (SVM). The experiment is trained multi-classification problem and tested on nonlinear Ionosphere dataset. The target of this paper is to answer the question of evolving Mercer-s rule in SVM addressed using either genetic folding satisfied kernel-s rules or not applied to complicated domains and problems.

Keywords: Genetic Folding, GF, Evolutionary Algorithms, Support Vector Machine, Genetic Algorithm, Genetic Programming, Multi-Classification, Mercer's Rules

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Authors: D. Krishnaveni, M. Geetha Priya

Abstract:

Application of reversible logic in integrated circuits results in the improved optimization of power consumption. This technology can be put into use in a variety of low power applications such as quantum computing, optical computing, nano-technology, and Complementary Metal Oxide Semiconductor (CMOS) Very Large Scale Integrated (VLSI) design etc. Logic gates are the basic building blocks in the design of any logic network and thus integrated circuits. In this paper, reversible Dual Key Gate (DKG) and Dual key Gate Pair (DKGP) gates that work singly as full adder/full subtractor are used to realize the basic building blocks of logic circuits. Reversible full adder/subtractor and parallel adder/ subtractor are designed using other reversible gates available in the literature and compared with that of DKG & DKGP gates. Efficient performance of reversible logic circuits relies on the optimization of the key parameters viz number of constant inputs, garbage outputs and number of reversible gates. The full adder/subtractor and parallel adder/subtractor design with reversible DKGP and DKG gates results in least number of constant inputs, garbage outputs, and number of reversible gates compared to the other designs. Thus, this paper provides a threshold to build more complex arithmetic systems using these reversible logic gates, leading to the enhanced performance of computing systems.

Keywords: Low power CMOS, quantum computing, reversible logic gates, full adder, full subtractor, parallel adder/subtractor, basic gates, universal gates.

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Authors: Wei-Chih Su, Kuan-Peng Chen, Ming-Chung Tsai, Zheng-Yao Su

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A new decomposition form is introduced in this report to establish a criterion for the bi-partite separability of Bell diagonal states. A such criterion takes a quadratic inequality of the coefficients of a given Bell diagonal states and can be derived via a simple algorithmic calculation of its invariants. In addition, the criterion can be extended to a quantum system of higher dimension.

Keywords: decomposition, bipartite separability, Bell diagonal states.

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Authors: Mohammed Meziani, Pierre-Louis Cayrel

Abstract:

In this paper we propose two first non-generic constructions of multisignature scheme based on coding theory. The first system make use of the CFS signature scheme and is secure in random oracle while the second scheme is based on the KKS construction and is a few times. The security of our construction relies on a difficult problems in coding theory: The Syndrome Decoding problem which has been proved NP-complete [4].

Keywords: Post-quantum cryptography, Coding-based cryptography, Digital signature, Multisignature scheme.

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Authors: Pierre-Louis Cayrel, Sidi Mohamed El Yousfi Alaoui

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In this paper, we propose a dual version of the first threshold ring signature scheme based on error-correcting code proposed by Aguilar et. al in [1]. Our scheme uses an improvement of Véron zero-knowledge identification scheme, which provide smaller public and private key sizes and better computation complexity than the Stern one. This scheme is secure in the random oracle model.

Keywords: Stern algorithm, Véron algorithm, threshold ring signature, post-quantum cryptography.

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Authors: Sanaz Gharehzadeh Shirazi, Subira Gharehzadeh Shirazi, Fariba Jafari

Abstract:

The present article comprises a theoretical study of structures Performat radical (HCO3) with H2O molecule. We make use of ab initio quantum chemical methods. Unrestricted Hartee-Fock (UHF) with the basis set6-311+g(2df,2p) and density functional theory (B3LYP) with the basis set 6-311+g(2df,2p) and also we done atoms in molecules (AIM) theory for them. We have found four stable geometries the PerformatRadical(HCO3) with H2O.

Keywords: Hydrogen binding, Performat Radical, Water, Gaussian, Atoms in molecules (AIM) theory

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Authors: Aziza Altaibayeva, Ertan Gudekli, Ratbay Myrzakulov

Abstract:

In this letter, we explore exact solutions for the Horava-Lifshitz gravity. We use of an extension of this theory with first order dynamical lapse function. The equations of motion have been derived in a fully consistent scenario. We assume that there are some spherically symmetric families of exact solutions of this extended theory of gravity. We obtain exact solutions and investigate the singularity structures of these solutions. Specially, an exact solution with the regular horizon is found.

Keywords: Quantum gravity, Horava-Lifshitz gravity, black hole, spherically symmetric space times.

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Authors: Arash Kosari, Ali Araghi

Abstract:

A mathematical model for an optical-fiber communication channel is developed which results in an expression that calculates the throughput and loss of the corresponding link. The data are assumed to be transmitted by using of separate photons with different polarizations. The derived model also shows the dependency of data throughput with length of the channel and depolarization factor. It is observed that absorption of photons affects the throughput in a more intensive way in comparison with that of depolarization. Apart from that, the probability of depolarization and the absorption of radiated photons are obtained.

Keywords: Absorption, data throughput, depolarization, optical fiber.

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Authors: Sérgio F. Sousa, Nuno M. F. S. A. Cerqueira, Marta A. S. Perez, Irina S. Moreira, António J. M.Ribeiro, Ana R. A. P. Neves, Maria J. Ramos, Pedro A. Fernandes

Abstract:

In this work we report the recent progresses that have been achieved by our group in the last half decade on the field of computational proteomics. Specifically, we discuss the application of Molecular Dynamics Simulations and Electronic Structure Calculations in drug design, in the clarification of the structural and dynamic properties of proteins and enzymes and in the understanding of the catalytic and inhibition mechanism of cancer-related enzymes. A set of examples illustrate the concepts and help to introduce the reader into this important and fast moving field.

Keywords: Enzyme, Molecular Dynamics, Protein, Quantum Mechanics.

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Authors: Azam Anaraki Firooz, Ali Reza Mahjoub, Reza Donyaei Ziba

Abstract:

A simple and dexterous in situ method was introduced to load CdS nanocrystals into organofunctionalized mesoporous, which used an ion-exchange method. The products were extensively characterized by combined spectroscopic methods. X- ray diffraction (XRD) and high-resolution transmission electron microscopy (HRTEM) demonstrated both the maintenance of pore symmetry (space group p6mm) of SBA-15 and the presence of CdS nanocrystals with uniform sizes of about 6 - 8 nm inside the functionalized SBA-15 channels. These mesoporous silica-supported CdS composites showed room temperature photoluminescence properties with a blue shift, indicating the quantum size effect of nanocrystalline CdS.

Keywords: Semiconductors, luminescence, mesoporous material, CdS.

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Authors: S. Joshi, D. Pant

Abstract:

Absorption and fluorescence spectra of quinine sulphate (QSD) have been recorded at room temperature in wide range of solvents of different polarities. The ground-state dipole moment of QSD was obtained from quantum mechanical calculations and the excited state dipole moment of QSD was estimated from Bakhshiev-s and Kawski-Chamma-Viallet-s equations by means of solvatochromic shift method. Higher value of dipole moment is observed for excited state as compared to the corresponding ground state value and this is attributed to the more polar excited state of QSD.

Keywords: Dipole moment, Quinine sulphate dication, Solvatochromic shift

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Authors: M. Saravi, F. Ashrafi, S.R. Mirrajei

Abstract:

As we know, most differential equations concerning physical phenomenon could not be solved by analytical method. Even if we use Series Method, some times we need an appropriate change of variable, and even when we can, their closed form solution may be so complicated that using it to obtain an image or to examine the structure of the system is impossible. For example, if we consider Schrodinger equation, i.e., We come to a three-term recursion relations, which work with it takes, at least, a little bit time to get a series solution[6]. For this reason we use a change of variable such as or when we consider the orbital angular momentum[1], it will be necessary to solve. As we can observe, working with this equation is tedious. In this paper, after introducing Clenshaw method, which is a kind of Spectral method, we try to solve some of such equations.

Keywords: Chebyshev polynomials, Clenshaw method, ODEs, Spectral methods

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Authors: Ali Shojaei-Fard

Abstract:

In this paper we consider quantum motion integrals depended on the algebraic reconstruction of BPHZ method for perturbative renormalization in two different procedures. Then based on Bogoliubov character and Baker-Campbell-Hausdorff (BCH) formula, we show that how motion integral condition on components of Birkhoff factorization of a Feynman rules character on Connes- Kreimer Hopf algebra of rooted trees can determine a family of fixed point equations.

Keywords: Birkhoff Factorization, Connes-Kreimer Hopf Algebra of Rooted Trees, Integral Renormalization, Lax Pair Equation, Rota- Baxter Algebras.

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Authors: A. Maitarad, P. Maitarad

Abstract:

In order to find the particular interaction energy between cylcloguanil and the amino acids surrounding the pocket of wild type and quadruple mutant type PfDHFR enzymes, the MP2 method with basis set 6-31G(d,p) level of calculations was performed. The obtained interaction energies found that Asp54 has the strongest interaction energy to both wild type and mutant type of - 12.439 and -11.250 kcal/mol, respectively and three amino acids; Asp54, Ile164 and Ile14 formed the H-bonding with cycloguanil drug. Importantly, the mutation at Ser108Asn was the key important of cycloguanil resistant with showing repulsive interaction energy.

Keywords: Cycloguanil, DHFR, malaria disease, interactionenergy, quantum calculations

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Authors: Olga Gimeno, Javier Rivas, Angel Encinas, Fernando Beltran

Abstract:

The elimimation of mefenamic acid has been carried out by photolysis, ozonation, adsorption onto activated carbon (AC) and combinations of the previous single systems (O3+AC and O3+UV). The results obtained indicate that mefenamic acid is not photo-reactive, showing a relatively low quantum yield of the order of 6 x 10-4 mol Einstein-1. Application of ozone to mefenamic aqueous solutions instantaneously eliminates the pharmaceutical, achieving simultaneously a 40% of mineralization. Addition of AC to the ozonation process does not enhance the process, moreover, mineralization is completely inhibited if compared to results obtained by single ozonation. The combination of ozone and UV radiation led to the best results in terms of mineralization (60% after 120 min).

Keywords: Photolysis, mefenamic acid, ozone, activated carbon.

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Authors: Hailong Zhu, Zhaoxiang Li

Abstract:

Semilinear elliptic equations are ubiquitous in natural sciences. They give rise to a variety of important phenomena in quantum mechanics, nonlinear optics, astrophysics, etc because they have rich multiple solutions. But the nontrivial solutions of semilinear equations are hard to be solved for the lack of stabilities, such as Lane-Emden equation, Henon equation and Chandrasekhar equation. In this paper, bifurcation method is applied to solving semilinear elliptic equations which are with homogeneous Dirichlet boundary conditions in 2D. Using this method, nontrivial numerical solutions will be computed and visualized in many different domains (such as square, disk, annulus, dumbbell, etc).

Keywords: Semilinear elliptic equations, positive solutions, bifurcation method, isotropy subgroups.

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Authors: J. J. Peña, J. Morales, J. García-Ravelo, L. Arcos-Díaz

Abstract:

The Point canonical transformation method is applied for solving the Schrödinger equation with position-dependent mass. This class of problem has been solved for continuous mass distributions. In this work, a staggered mass distribution for the case of a free particle in an infinite square well potential has been proposed. The continuity conditions as well as normalization for the wave function are also considered. The proposal can be used for dealing with other kind of staggered mass distributions in the Schrödinger equation with different quantum potentials.

Keywords: Free particle, point canonical transformation method, position-dependent mass, staggered mass distribution.

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Authors: Nima Es'haghi Gorji, Hossein Movla, Foozieh Sohrabi, Alireza Mottaghizadeh, Mohammad Houshmand, Hassan Babaei, Arash Nikniazi

Abstract:

For a determined intermediate band position, the effects of electron filling factor and sunlight concentration on the active region thickness and efficiency of the quantum-dot intermediate band solar cell are calculated. For each value of electron filling factor, the maximum point of efficiency obtained and resulted in the optimum thickness of the cell under three different sunlight concentrations. We show the importance of filling factor as a parameter to be more considered. The photon recycling effect eliminated in all calculations.

Keywords: Intermediate band, Sunlight concentration, Efficiency limits, Electron filling factor

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Authors: J. Davoodi , J. Moradi

Abstract:

The aim of this research was to calculate the mechanical properties of Pd3Rh and PdRh3 ordered alloys. The molecular dynamics (MD) simulation technique was used to obtain temperature dependence of the energy, the Yong modulus, the shear modulus, the bulk modulus, Poisson-s ratio and the elastic stiffness constants at the isobaric-isothermal (NPT) ensemble in the range of 100-325 K. The interatomic potential energy and force on atoms were calculated by Quantum Sutton-Chen (Q-SC) many body potential. Our MD simulation results show the effect of temperature on the cohesive energy and mechanical properties of Pd3Rh as well as PdRh3 alloys. Our computed results show good agreement with the experimental results where they have been available.

Keywords: Pd-Rh alloy; Mechanical properties; Moleculardynamics simulation

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Authors: A. Kerfah, K. Taïbi, S. Omeiri, M. Trari.

Abstract:

New lead-free ferroelectric relaxor ceramics were prepared by conventional solid-state synthesis in the BaTiO3-Bi2O3- Y2O3 systems. Some of these ceramics present a ferroelectric relaxor with transition temperature close to room temperature. These new materials are very interesting for applications and can replace leadbased ceramic to prevent the toxic pollutions during the preparation state. In the other hand, the energy band diagram shows the potentiality of these compounds for the solar energy conversion. Thus, some compositions have been tested successfully for H2 production upon visible light. The best activity occurs in alkaline media with a rate evolution of about 0.15 mL g-1 mn-1 and a quantum yield of 1% under polychromatic light.

Keywords: Ferroelectric, Hydrogen production, Lead-free, Photocatalysis.

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Authors: Alexander B. Bichkov, Alla A. Mityureva, Valery V. Smirnov

Abstract:

In present work are considered the scheme of evaluation the transition probability in quantum system. It is based on path integral representation of transition probability amplitude and its evaluation by means of a saddle point method, applied to the part of integration variables. The whole integration process is reduced to initial value problem solutions of Hamilton equations with a random initial phase point. The scheme is related to the semiclassical initial value representation approaches using great number of trajectories. In contrast to them from total set of generated phase paths only one path for each initial coordinate value is selected in Monte Karlo process.

Keywords: Path integral, saddle point method, semiclassical approximation, transition probability

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Authors: Josef Brychta, Jiri Kratochvil, Marek Pagac

Abstract:

The group of progressive cutting materials can include non-traditional, emerging and less-used materials that can be an efficient use of cutting their lead to a quantum leap in the field of machining. This is essentially a “superhard” materials (STM) based on polycrystalline diamond (PCD) and polycrystalline cubic boron nitride (PCBN) cutting performance ceramics and development is constantly "perfecting" fine coated cemented carbides. The latter cutting materials are broken down by two parameters, toughness and hardness. A variation of alloying elements is always possible to improve only one of each parameter. Reducing the size of the core on the other hand doing achieves "contradictory" properties, namely to increase both hardness and toughness.

Keywords: Grained cutting materials difficult to machine materials, optimum utilization.

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Authors: M. K. Moazzam, A. Salmanpour, M. Nirouei

Abstract:

In this paper we have numerically analyzed terahertzrange wavelength conversion using nondegenerate four wave mixing (NDFWM) in a SOA integrated DFB laser (experiments reported both in MIT electronics and Fujitsu research laboratories). For analyzing semiconductor optical amplifier (SOA), we use finitedifference beam propagation method (FDBPM) based on modified nonlinear SchrÖdinger equation and for distributed feedback (DFB) laser we use coupled wave approach. We investigated wavelength conversion up to 4THz probe-pump detuning with conversion efficiency -5dB in 1THz probe-pump detuning for a SOA integrated quantum-well

Keywords: distributed feedback laser, nondegenerate fourwave mixing, semiconductor optical amplifier, wavelengthconversion

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Authors: J. Davoodi, F. Katouzi

Abstract:

The aim of this research was to calculate the thermal properties of Au3Ni Nanowire. The molecular dynamics (MD) simulation technique was used to obtain the effect of radius size on the energy, the melting temperature and the latent heat of fusion at the isobaric-isothermal (NPT) ensemble. The Quantum Sutton-Chen (Q-SC) many body interatomic potentials energy have been used for Gold (Au) and Nickel (Ni) elements and a mixing rule has been devised to obtain the parameters of these potentials for nanowire stats. Our MD simulation results show the melting temperature and latent heat of fusion increase upon increasing diameter of nanowire. Moreover, the cohesive energy decreased with increasing diameter of nanowire.

Keywords: Au3Ni Nanowire, Thermal properties, Molecular dynamics simulation

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Authors: Jing-Gang Xie

Abstract:

Scientists are making attempts to solve proton radius puzzle. In this paper, the calculated value matches the experiment observation within 0.1%, compared to those obtained from CODATA, and muonic hydrogen scattering experiments of 4%. The calculation is made based on the assumption that the muonic hydrogen system has (Ep – Eµ) energy state (or frequency mix state of n_p –n_µ), which interacts resonantly with the incoming photon of energy 206.2949(32) meV. A similar calculation is also made for muonic deuterium 2S-2P transition experiment with an accuracy of 1% from the experimental observation. The paper has also explored the theoretical as well as experimentation advancements that have led towards the development of results with lesser deviations.

Keywords: 2s-2p transition, muonic hydrogen, proton radius, scattering experiment, photon, quantum, Lamb shift.

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