Numerical Solution of Linear Ordinary Differential Equations in Quantum Chemistry by Clenshaw Method

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.

Unconditionally Secure Quantum Payment System

A potentially serious problem with current payment systems is that their underlying hard problems from number theory may be solved by either a quantum computer or unanticipated future advances in algorithms and hardware. A new quantum payment system is proposed in this paper. The suggested system makes use of fundamental principles of quantum mechanics to ensure the unconditional security without prior arrangements between customers and vendors. More specifically, the new system uses Greenberger-Home-Zeilinger (GHZ) states and Quantum Key Distribution to authenticate the vendors and guarantee the transaction integrity.

Mutational Effect to Particular Interaction Energy of Cycloguanil Drug to Plasmodium Plasmodium Falciparum Dihydrofolate Reductase Enzymes

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.

Group Contribution Parameters for Nonrandom Lattice Fluid Equation of State involving COSMO-RS

Group contribution based models are widely used in industrial applications for its convenience and flexibility. Although a number of group contribution models have been proposed, there were certain limitations inherent to those models. Models based on group contribution excess Gibbs free energy are limited to low pressures and models based on equation of state (EOS) cannot properly describe highly nonideal mixtures including acids without introducing additional modification such as chemical theory. In the present study new a new approach derived from quantum chemistry have been used to calculate necessary EOS group interaction parameters. The COSMO-RS method, based on quantum mechanics, provides a reliable tool for fluid phase thermodynamics. Benefits of the group contribution EOS are the consistent extension to hydrogen-bonded mixtures and the capability to predict polymer-solvent equilibria up to high pressures. The authors are confident that with a sufficient parameter matrix the performance of the lattice EOS can be improved significantly.

Ferroelectric Relaxor Behaviour in Some Lead- Free Compositions and their Potential Applications as Photocatalyst to Hydrogen Production

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.

Screening Wheat Parents of Mapping Population for Heat and Drought Tolerance, Detection of Wheat Genetic Variation

To evaluate genetic variation of wheat (Triticum aestivum) affected by heat and drought stress on eight Australian wheat genotypes that are parents of Doubled Haploid (HD) mapping populations at the vegetative stage, the water stress experiment was conducted at 65% field capacity in growth room. Heat stress experiment was conducted in the research field under irrigation over summer. Result show that water stress decreased dry shoot weight and RWC but increased osmolarity and means of Fv/Fm values in all varieties except for Krichauff. Krichauff and Kukri had the maximum RWC under drought stress. Trident variety was shown maximum WUE, osmolarity (610 mM/Kg), dry mater, quantum yield and Fv/Fm 0.815 under water stress condition. However, the recovery of quantum yield was apparent between 4 to 7 days after stress in all varieties. Nevertheless, increase in water stress after that lead to strong decrease in quantum yield. There was a genetic variation for leaf pigments content among varieties under heat stress. Heat stress decreased significantly the total chlorophyll content that measured by SPAD. Krichauff had maximum value of Anthocyanin content (2.978 A/g FW), chlorophyll a+b (2.001 mg/g FW) and chlorophyll a (1.502 mg/g FW). Maximum value of chlorophyll b (0.515 mg/g FW) and Carotenoids (0.234 mg/g FW) content belonged to Kukri. The quantum yield of all varieties decreased significantly, when the weather temperature increased from 28 ÔùªC to 36 ÔùªC during the 6 days. However, the recovery of quantum yield was apparent after 8th day in all varieties. The maximum decrease and recovery in quantum yield was observed in Krichauff. Drought and heat tolerant and moderately tolerant wheat genotypes were included Trident, Krichauff, Kukri and RAC875. Molineux, Berkut and Excalibur were clustered into most sensitive and moderately sensitive genotypes. Finally, the results show that there was a significantly genetic variation among the eight varieties that were studied under heat and water stress.

Decoy-pulse Protocol for Frequency-coded Quantum Key Distribution

We propose a decoy-pulse protocol for frequency-coded implementation of B92 quantum key distribution protocol. A direct extension of decoy-pulse method to frequency-coding scheme results in security loss as an eavesdropper can distinguish between signal and decoy pulses by measuring the carrier photon number without affecting other statistics. We overcome this problem by optimizing the ratio of carrier photon number of decoy-to-signal pulse to be as close to unity as possible. In our method the switching between signal and decoy pulses is achieved by changing the amplitude of RF signal as opposed to modulating the intensity of optical signal thus reducing system cost. We find an improvement by a factor of 100 approximately in the key generation rate using decoy-state protocol. We also study the effect of source fluctuation on key rate. Our simulation results show a key generation rate of 1.5×10-4/pulse for link lengths up to 70km. Finally, we discuss the optimum value of average photon number of signal pulse for a given key rate while also optimizing the carrier ratio.

The Effect of a Graded Band Gap Window on the Performance of a Single Junction AlxGa1-xAs/GaAs Solar Cell

We have modeled the effect of a graded band gap window on the performance of a single junction AlxGa1-xAs/GaAs solar cell. First, we study the electrical characteristics of a single junction AlxGa1-xAs/GaAs solar cell, by employing an optimized structure for this solar cell, we show that grading the band gap of the window can increase the conversion efficiency of the solar cell by about 1.5%, and can also improve the quantum efficiency of the solar cell especially at shorter wavelengths.

Network of Coupled Stochastic Oscillators and One-way Quantum Computations

A network of coupled stochastic oscillators is proposed for modeling of a cluster of entangled qubits that is exploited as a computation resource in one-way quantum computation schemes. A qubit model has been designed as a stochastic oscillator formed by a pair of coupled limit cycle oscillators with chaotically modulated limit cycle radii and frequencies. The qubit simulates the behavior of electric field of polarized light beam and adequately imitates the states of two-level quantum system. A cluster of entangled qubits can be associated with a beam of polarized light, light polarization degree being directly related to cluster entanglement degree. Oscillatory network, imitating qubit cluster, is designed, and system of equations for network dynamics has been written. The constructions of one-qubit gates are suggested. Changing of cluster entanglement degree caused by measurements can be exactly calculated.

Modelling of Electron States in Quantum -Wire Systems - Influence of Stochastic Effects on the Confining Potential

In this work, we address theoretically the influence of red and white Gaussian noise for electronic energies and eigenstates of cylindrically shaped quantum dots. The stochastic effect can be imagined as resulting from crystal-growth statistical fluctuations in the quantum-dot material composition. In particular we obtain analytical expressions for the eigenvalue shifts and electronic envelope functions in the k . p formalism due to stochastic variations in the confining band-edge potential. It is shown that white noise in the band-edge potential leaves electronic properties almost unaffected while red noise may lead to changes in state energies and envelopefunction amplitudes of several percentages. In the latter case, the ensemble-averaged envelope function decays as a function of distance. It is also shown that, in a stochastic system, constant ensembleaveraged envelope functions are the only bounded solutions for the infinite quantum-wire problem and the energy spectrum is completely discrete. In other words, the infinite stochastic quantum wire behaves, ensemble-averaged, as an atom.

Dual Construction of Stern-based Signature Scheme

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.

Preparation and Investigation of Photocatalytic Properties of ZnO Nanocrystals: Effect of Operational Parameters and Kinetic Study

ZnO nanocrystals with mean diameter size 14 nm have been prepared by precipitation method, and examined as photocatalyst for the UV-induced degradation of insecticide diazinon as deputy of organic pollutant in aqueous solution. The effects of various parameters, such as illumination time, the amount of photocatalyst, initial pH values and initial concentration of insecticide on the photocatalytic degradation diazinon were investigated to find desired conditions. In this case, the desired parameters were also tested for the treatment of real water containing the insecticide. Photodegradation efficiency of diazinon was compared between commercial and prepared ZnO nanocrystals. The results indicated that UV/ZnO process applying prepared nanocrystalline ZnO offered electrical energy efficiency and quantum yield better than commercial ZnO. The present study, on the base of Langmuir-Hinshelwood mechanism, illustrated a pseudo first-order kinetic model with rate constant of surface reaction equal to 0.209 mg l-1 min-1 and adsorption equilibrium constant of 0.124 l mg-1.

Bifurcation Method for Solving Positive Solutions to a Class of Semilinear Elliptic Equations and Stability Analysis of Solutions

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).

Effects of Double Delta Doping on Millimeter and Sub-millimeter Wave Response of Two-Dimensional Hot Electrons in GaAs Nanostructures

Carrier mobility has become the most important characteristic of high speed low dimensional devices. Due to development of very fast switching semiconductor devices, speed of computer and communication equipment has been increasing day by day and will continue to do so in future. As the response of any device depends on the carrier motion within the devices, extensive studies of carrier mobility in the devices has been established essential for the growth in the field of low dimensional devices. Small-signal ac transport of degenerate two-dimensional hot electrons in GaAs quantum wells is studied here incorporating deformation potential acoustic, polar optic and ionized impurity scattering in the framework of heated drifted Fermi-Dirac carrier distribution. Delta doping is considered in the calculations to investigate the effects of double delta doping on millimeter and submillimeter wave response of two dimensional hot electrons in GaAs nanostructures. The inclusion of delta doping is found to enhance considerably the two dimensional electron density which in turn improves the carrier mobility (both ac and dc) values in the GaAs quantum wells thereby providing scope of getting higher speed devices in future.

The Applications of Quantum Mechanics Simulation for Solvent Selection in Chemicals Separation

The quantum mechanics simulation was applied for calculating the interaction force between 2 molecules based on atomic level. For the simple extractive distillation system, it is ternary components consisting of 2 closed boiling point components (A,lower boiling point and B, higher boiling point) and solvent (S). The quantum mechanics simulation was used to calculate the intermolecular force (interaction force) between the closed boiling point components and solvents consisting of intermolecular between A-S and B-S. The requirement of the promising solvent for extractive distillation is that solvent (S) has to form stronger intermolecular force with only one component than the other component (A or B). In this study, the systems of aromatic-aromatic, aromatic-cycloparaffin, and paraffindiolefin systems were selected as the demonstration for solvent selection. This study defined new term using for screening the solvents called relative interaction force which is calculated from the quantum mechanics simulation. The results showed that relative interaction force gave the good agreement with the literature data (relative volatilities from the experiment). The reasons are discussed. Finally, this study suggests that quantum mechanics results can improve the relative volatility estimation for screening the solvents leading to reduce time and money consuming

Performance Analysis of Quantum Cascaded Lasers

Improving the performance of the QCL through block diagram as well as mathematical models is the main scope of this paper. In order to enhance the performance of the underlined device, the mathematical model parameters are used in a reliable manner in such a way that the optimum behavior was achieved. These parameters play the central role in specifying the optical characteristics of the considered laser source. Moreover, it is important to have a large amount of radiated power, where increasing the amount of radiated power represents the main hopping process that can be predicted from the behavior of quantum laser devices. It was found that there is a good agreement between the calculated values from our mathematical model and those obtained with VisSim and experimental results. These demonstrate the strength of mplementation of both mathematical and block diagram models.

Application of Advanced Oxidation Processes to Mefenamic Acid Elimination

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).

A Quantum-Inspired Evolutionary Algorithm forMultiobjective Image Segmentation

In this paper we present a new approach to deal with image segmentation. The fact that a single segmentation result do not generally allow a higher level process to take into account all the elements included in the image has motivated the consideration of image segmentation as a multiobjective optimization problem. The proposed algorithm adopts a split/merge strategy that uses the result of the k-means algorithm as input for a quantum evolutionary algorithm to establish a set of non-dominated solutions. The evaluation is made simultaneously according to two distinct features: intra-region homogeneity and inter-region heterogeneity. The experimentation of the new approach on natural images has proved its efficiency and usefulness.

Analysis of Complexes Pairing Performat Radical and Water

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.

Problems and Possible Solutions with the Development of a Computer Model of Quantum Theory

A computer model of Quantum Theory (QT) has been developed by the author. Major goal of the computer model was support and demonstration of an as large as possible scope of QT. This includes simulations for the major QT (Gedanken-) experiments such as, for example, the famous double-slit experiment. Besides the anticipated difficulties with (1) transforming exacting mathematics into a computer program, two further types of problems showed up, namely (2) areas where QT provides a complete mathematical formalism, but when it comes to concrete applications the equations are not solvable at all, or only with extremely high effort; (3) QT rules which are formulated in natural language and which do not seem to be translatable to precise mathematical expressions, nor to a computer program. The paper lists problems in all three categories and describes also the possible solutions or circumventions developed for the computer model.