Search results for: Quantum energy calculations

Authors: Stefan Rass

Abstract:

Quantum cryptography offers a way of key agreement, which is unbreakable by any external adversary. Authentication is of crucial importance, as perfect secrecy is worthless if the identity of the addressee cannot be ensured before sending important information. Message authentication has been studied thoroughly, but no approach seems to be able to explicitly counter meet-in-the-middle impersonation attacks. The goal of this paper is the development of an authentication scheme being resistant against active adversaries controlling the communication channel. The scheme is built on top of a key-establishment protocol and is unconditionally secure if built upon quantum cryptographic key exchange. In general, the security is the same as for the key-agreement protocol lying underneath.

Keywords: Meet-in-the-middle attack, quantum key distribution, quantum networks, unconditionally secure authentication.

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Authors: Pham Ngoc Thang, Le Thai Hung, Nguyen Quang Bau

Abstract:

The influence of confined acoustic phonons on the Shubnikov – de Haas magnetoresistance oscillations in a doped semiconductor superlattice (DSSL), subjected in a magnetic field, DC electric field, and a laser radiation, has been theoretically studied based on quantum kinetic equation method. The analytical expression for the magnetoresistance in a DSSL has been obtained as a function of external fields, DSSL parameters, and especially the quantum number m characterizing the effect of confined acoustic phonons. When m goes to zero, the results for bulk phonons in a DSSL could be achieved. Numerical calculations are also achieved for the GaAs:Si/GaAs:Be DSSL and compared with other studies. Results show that the Shubnikov – de Haas magnetoresistance oscillations amplitude decrease as the increasing of phonon confinement effect.

Keywords: Shubnikov–de Haas magnetoresistance oscillations, quantum kinetic equation, confined acoustic phonons, laser radiation, doped semiconductor superlattices.

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Authors: Liliana Zisu

Abstract:

The first and best known quantum protocol BB84, whose security is unconditional allows the transmission of a key with a length equal to that of the message. This key used with an encryption algorithm leads to an unbreakable cryptographic scheme. Despite advantages the protocol still can be improved in at least two aspects: its efficiency which is of about 50%, only half of the photons transmitted are used to create the encryption key and the second aspect refers to the communication that takes place on the classic channel, as it must be reduced or even eliminated. The paper presents a method that improves the two aspects of the BB84 protocol by using quantum memory and eight states of polarization. The implementation of both the proposed method and the BB84 protocol was done through a C# application.

Keywords: BB84, protocol, quantum cryptography, quantum key distribution.

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Authors: Georgi Bebrov, Rozalina Dimova

Abstract:

In the field of quantum secure communication, there is no evaluation that characterizes quantum secure communication (QSC) protocols in a complete, general manner. The current paper addresses the problem concerning the lack of such an evaluation for QSC protocols by introducing an optimality evaluation, which is expressed as the average over the three main parameters of QSC protocols: efficiency, security, and practicality. For the efficiency evaluation, the common expression of this parameter is used, which incorporates all the classical and quantum resources (bits and qubits) utilized for transferring a certain amount of information (bits) in a secure manner. By using criteria approach whether or not certain criteria are met, an expression for the practicality evaluation is presented, which accounts for the complexity of the QSC practical realization. Based on the error rates that the common quantum attacks (Measurement and resend, Intercept and resend, probe attack, and entanglement swapping attack) induce, the security evaluation for a QSC protocol is proposed as the minimum function taken over the error rates of the mentioned quantum attacks. For the sake of clarity, an example is presented in order to show how the optimality is calculated.

Keywords: Quantum cryptography, quantum secure communcation, quantum secure direct communcation security, quantum secure direct communcation efficiency, quantum secure direct communcation practicality.

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Authors: Alexey V. Klyuev, Arkady. V. Yakimov

Abstract:

The 1/f noise investigation in nanoscale light-emitting diodes and lasers, based on GaAs and alloys, is presented here. Leakage and additional (to recombination through quantum wells and/or dots) nonlinear currents were detected and it was shown that these currents are the main source of the 1/f noise in devices studied.

Keywords: Lasers, light-emitting diodes, quantum dots, quantum wells, 1/f noise.

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Authors: Mir Shahriar Emami, Mohammad Reza Meybodi

Abstract:

Prime Factorization based on Quantum approach in two phases has been performed. The first phase has been achieved at Quantum computer and the second phase has been achieved at the classic computer (Post Processing). At the second phase the goal is to estimate the period r of equation xrN ≡ 1 and to find the prime factors of the composite integer N in classic computer. In this paper we present a method based on Randomized Approach for estimation the period r with a satisfactory probability and the composite integer N will be factorized therefore with the Randomized Approach even the gesture of the period is not exactly the real period at least we can find one of the prime factors of composite N. Finally we present some important points for designing an Emulator for Quantum Computer Simulation.

Keywords: Quantum Prime Factorization, RandomizedAlgorithms, Quantum Computer Simulation, Quantum Computation.

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Authors: Hoang Van Ngoc, Nguyen Thu Huong, Nguyen Quang Bau

Abstract:

Using the quantum kinetic equation for electrons interacting with acoustic phonon, the density of the constant current associated with the drag of charge carriers in cylindrical quantum wire by a linearly polarized electromagnetic wave, a DC electric field and a laser radiation field is calculated. The density of the constant current is studied as a function of the frequency of electromagnetic wave, as well as the frequency of laser field and the basic elements of quantum wire with a parabolic potential. The analytic expression of the constant current density is numerically evaluated and plotted for a specific quantum wires GaAs/AlGaAs to show the dependence of the constant current density on above parameters. All these results of quantum wire compared with bulk semiconductors and superlattices to show the difference.

Keywords: Photon-drag effect, constant current density, quantum wire, parabolic potential.

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Authors: Jing-Gang Xie

Abstract:

The research, in this case, considers the integration of the Quantum Field Theory and the General Relativity Theory. As two successful models in explaining behaviors of particles, they are incompatible since they work at different masses and scales of energy, with the evidence that regards the description of black holes and universe formation. It is so considering previous efforts in merging the two theories, including the likes of the String Theory, Quantum Gravity models, and others. In a bid to prove an actionable experiment, the paper’s approach starts with the derivations of the existing theories at present. It goes on to test the derivations by applying the same initial assumptions, coupled with several deviations. The resulting equations get similar results to those of classical Newton model, quantum mechanics, and general relativity as long as conditions are normal. However, outcomes are different when conditions are extreme, specifically with no breakdowns even for less than Schwarzschild radius, or at Planck length cases. Even so, it proves the possibilities of integrating the two theories.

Keywords: General relativity theory, particles, photons, quantum gravity model, gravitational frequency shift.

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Authors: I.V. Matyushkin

Abstract:

The new architecture for quantum cellular automata is offered. A QCA cell includes two layers nc-Si, divided by a dielectric. Among themselves cells are connected by the bridge from a conductive material. The comparison is made between this and QCA, offered earlier by C. Lent's group.

Keywords: quantum cellular automata (QCA), nc-Si, Si/SiO2 superlattices, parallel computing

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Authors: J. Y. Woo, J. Lee, N. Kim, C.-S. Han

Abstract:

This paper reports on the enhanced photoluminescence (PL) of nanocomposites through the layered structuring of phosphor and quantum dot (QD). Green phosphor of Sr2SiO4:Eu, red QDs of CdSe/CdS/CdZnS/ZnS core-multishell, and thermo-curable resin were used for this study. Two kinds of composite (layered and mixed) were prepared, and the schemes for optical energy transfer between QD and phosphor were suggested and investigated based on PL decay characteristics. It was found that the layered structure is more effective than the mixed one in the respects of PL intensity, PL decay and thermal loss. When this layered nanocomposite (QDs on phosphor) is used to make white light emitting diode (LED), the brightness is increased by 37 %, and the color rendering index (CRI) value is raised to 88.4 compared to the mixed case of 80.4.

Keywords: Quantum Dot, Nanocomposites, Photoluminescence, Light Emitting Diode

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Authors: Gökçen A. Çiftçioğlu, M. A. Neşet Kadırgan, Figen Kadırgan

Abstract:

Solar energy, since it is available every day, is seen as one of the most valuable renewable energy resources. Thus, the energy of sun should be efficiently used in various applications. The most known applications that use solar energy are heating water and spaces. High efficiency solar collectors need appropriate selective surfaces to absorb the heat. Selective surfaces (Selektif-Sera) used in this study are applied to flat collectors, which are produced by a roll to roll cost effective coating of nano nickel layers, developed in Selektif Teknoloji Co. Inc. Efficiency of flat collectors using Selektif-Sera absorbers are calculated in collaboration with Institute for Solar Technik Rapperswil, Switzerland. The main cause of high energy consumption in industry is mostly caused from low temperature level processes. There is considerable effort in research to minimize the energy use by renewable energy sources such as solar energy. A feasibility study will be presented to obtain the potential of solar thermal energy utilization in the textile industry using these solar collectors. For the feasibility calculations presented in this study, textile dyeing and finishing factory located at Kahramanmaras is selected since the geographic location was an important factor. Kahramanmaras is located in the south east part of Turkey thus has a great potential to have solar illumination much longer. It was observed that, the collector area is limited by the available area in the factory, thus a hybrid heating generating system (lignite/solar thermal) was preferred in the calculations of this study to be more realistic. During the feasibility work, the calculations took into account the preheating process, where well waters heated from 15 °C to 30-40 °C by using the hot waters in heat exchangers. Then the preheated water was heated again by high efficiency solar collectors. Economic comparison between the lignite use and solar thermal collector use was provided to determine the optimal system that can be used efficiently. The optimum design of solar thermal systems was studied depending on the optimum collector area. It was found that the solar thermal system is more economic and efficient than the merely lignite use. Return on investment time is calculated as 5.15 years.

Keywords: Solar energy, heating, solar heating.

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Authors: Nisarg A. Patel, Hiren B. Patel

Abstract:

Quantum cryptography is described as a point-to-point secure key generation technology that has emerged in recent times in providing absolute security. Researchers have started studying new innovative approaches to exploit the security of Quantum Key Distribution (QKD) for a large-scale communication system. A number of approaches and models for utilization of QKD for secure communication have been developed. The uncertainty principle in quantum mechanics created a new paradigm for QKD. One of the approaches for use of QKD involved network fashioned security. The main goal was point-to-point Quantum network that exploited QKD technology for end-to-end network security via high speed QKD. Other approaches and models equipped with QKD in network fashion are introduced in the literature as. A different approach that this paper deals with is using QKD in existing protocols, which are widely used on the Internet to enhance security with main objective of unconditional security. Our work is towards the analysis of the QKD in Mobile ad-hoc network (MANET).

Keywords: QKD, cryptography, quantum cryptography, network performance.

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Authors: Bashir M. Suleiman

Abstract:

Thermal load calculations have been performed for multi-layered walls that are composed of three different parts; a common (sand and cement) plaster, and two types of locally produced soft and hard bricks. The masonry construction of these layered walls was based on concrete-backed stone masonry made of limestone bricks joined by mortar. These multilayered walls are forming the outer walls of the building envelope of a typical Libyan house. Based on the periodic seasonal weather conditions, within the Libyan cost region during summer and winter, measured thermal conductivity values were used to implement such seasonal variation of heat flow and the temperature variations through the walls. The experimental measured thermal conductivity values were obtained using the Hot Disk technique. The estimation of the thermal resistance of the wall layers ( R-values) is based on measurements and calculations. The numerical calculations were done using a simplified analytical model that considers two different wall constructions which are characteristics of such houses. According to the obtained results, the R-values were quite low and therefore, several suggestions have been proposed to improve the thermal loading performance that will lead to a reasonable human comfort and reduce energy consumption.

Keywords: Thermal loading, multilayered walls, Libyan bricks, thermal resistance

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Authors: Jyoti Chaturvedi Gursaran

Abstract:

Nature conducts its action in a very private manner. To reveal these actions classical science has done a great effort. But classical science can experiment only with the things that can be seen with eyes. Beyond the scope of classical science quantum science works very well. It is based on some postulates like qubit, superposition of two states, entanglement, measurement and evolution of states that are briefly described in the present paper. One of the applications of quantum computing i.e. implementation of a novel quantum evolutionary algorithm(QEA) to automate the time tabling problem of Dayalbagh Educational Institute (Deemed University) is also presented in this paper. Making a good timetable is a scheduling problem. It is NP-hard, multi-constrained, complex and a combinatorial optimization problem. The solution of this problem cannot be obtained in polynomial time. The QEA uses genetic operators on the Q-bit as well as updating operator of quantum gate which is introduced as a variation operator to converge toward better solutions.

Keywords: Quantum computing, qubit, superposition, entanglement, measurement of states, evolution of states, Scheduling problem, hard and soft constraints, evolutionary algorithm, quantum evolutionary algorithm.

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Authors: N. Basanta Singh, Sanjoy Deb, G. P Mishra, Subir Kumar Sarkar

Abstract:

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.

Keywords: Carrier mobility, Delta doping, Hot carriers, Quantum wells.

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Authors: Dhananjay C. Joshi, Jung-Hsin Lin

Abstract:

Protein-protein interactions (PPI) play a crucial role in many biological processes such as cell signalling, transcription, translation, replication, signal transduction, and drug targeting, etc. Structural information about protein-protein interaction is essential for understanding the molecular mechanisms of these processes. Structures of protein-protein complexes are still difficult to obtain by biophysical methods such as NMR and X-ray crystallography, and therefore protein-protein docking computation is considered an important approach for understanding protein-protein interactions. However, reliable prediction of the protein-protein complexes is still under way. In the past decades, several grid-based docking algorithms based on the Katchalski-Katzir scoring scheme were developed, e.g., FTDock, ZDOCK, HADDOCK, RosettaDock, HEX, etc. However, the success rate of protein-protein docking prediction is still far from ideal. In this work, we first propose a more practical measure for evaluating the success of protein-protein docking predictions,the rate of first success (RFS), which is similar to the concept of mean first passage time (MFPT). Accordingly, we have assessed the ZDOCK bound and unbound benchmarks 2.0 and 3.0. We also createda new benchmark set for protein-protein docking predictions, in which the complexes have experimentally determined binding affinity data. We performed free energy calculation based on the solution of non-linear Poisson-Boltzmann equation (nlPBE) to improve the binding mode prediction. We used the well-studied thebarnase-barstarsystem to validate the parameters for free energy calculations. Besides,thenlPBE-based free energy calculations were conducted for the badly predicted cases by ZDOCK and ZRANK. We found that direct molecular mechanics energetics cannot be used to discriminate the native binding pose from the decoys.Our results indicate that nlPBE-based calculations appeared to be one of the promising approaches for improving the success rate of binding pose predictions.

Keywords: protein-protein docking, protein-protein interaction, molecular mechanics energetics, Poisson-Boltzmann calculations

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Authors: Vladimir Rastunkov, Jae-Eun Park, Abhijit Mitra, Brian Quanz, Steve Wood, Christopher Codella, Heather Higgins, Joseph Broz

Abstract:

Quantum Support Vector Machines (QSVM) have become an important tool in research and applications of quantum kernel methods. In this work we propose a boosting approach for building ensembles of QSVM models and assess performance improvement across multiple datasets. This approach is derived from the best ensemble building practices that worked well in traditional machine learning and thus should push the limits of quantum model performance even further. We find that in some cases, a single QSVM model with tuned hyperparameters is sufficient to simulate the data, while in others - an ensemble of QSVMs that are forced to do exploration of the feature space via proposed method is beneficial.

Keywords: QSVM, Quantum Support Vector Machines, quantum kernel, boosting, ensemble.

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Authors: Pradeep Kumar K

Abstract:

We propose the use of magneto-optic Kerr effect (MOKE) to realize single-qubit quantum gates. We consider longitudinal and polar MOKE in reflection geometry in which the magnetic field is parallel to both the plane of incidence and surface of the film. MOKE couples incident TE and TM polarized photons and the Hamiltonian that represents this interaction is isomorphic to that of a canonical two-level quantum system. By varying the phase and amplitude of the magnetic field, we can realize Hadamard, NOT, and arbitrary phase-shift single-qubit quantum gates. The principal advantage is operation with magnetically non-transparent materials.

Keywords: Quantum computing, qubit, magneto-optic kerr effect (MOKE), magneto-optical interactions, continuous variables.

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Authors: Basudev Ghosh, Sailendranath Paul, Sreyasi Banerjee

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Using quantum hydrodynamical (QHD) model the linear dispersion relation for the electron plasma waves propagating in a cylindrical waveguide filled with a dense plasma containing streaming electron, hole and stationary charged dust particles has been derived. It is shown that the effect of finite boundary and stream velocity of electrons and holes make some of the possible modes of propagation linearly unstable. The growth rate of this instability is shown to depend significantly on different plasma parameters.

Keywords: Electron Plasma wave, Quantum plasma, Quantum Hydrodynamical model.

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Authors: M. Jahangiri Lahkani, Gh. Ghassemi, N. Sohrabi, N. Rasooli

Abstract:

Geometry optimizations of metal complexes of Salen(bis(Salicylidene)1,2-ethylenediamine) were carried out at HF and DFT methods employing Lanl2DZ basis set. In this work structural, energies, bond lengths and other physical properties between Mn2+,Cu2+ and Ni2+ ions coordinated by salen–type ligands are examined. All calculations were performed using Gaussian 98W program series. To investigate local aromaticities, NICS were calculated at all centers of rings. The higher the band gap indicating a higher global aromaticity. The possible binding energies have been evaluated. We have evaluated Frequencies and Zero-point energy with freq calculation. The NICS(Nucleous Independent Chemical Shift) Results show Ni(II) complexes are antiaromatic and aromaticites of Mn(II) complexes are larger than Cu(II) complexes. The energy Results show Cu(II) complexes are stability than Mn(II) and Ni(II) complexes.

Keywords: Frequency Calculation, Hartree-Fock (HF), Nucleous Independent Chemical Shift (NICS), Salen(bis(Salicylidene)1, 2-ethylenediamine).

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Authors: A. M. Hassanain, Nader M. A. Mohamed, M. Naguib Aly, Alya A. Badawi, M. A. Gaheen

Abstract:

The thermal, epithermal and fast fluxes were calculated for three irradiation channels at Egypt Second Research Reactor (ETRR-2) using CITVAP code. The validity of the calculations was verified by experimental measurements. There are some deviations between measurements and calculations. This is due to approximations in the calculation models used, homogenization of regions, condensation of energy groups and uncertainty in nuclear data used. Neutron flux data for the three irradiation channels are now available. This would enable predicting the irradiation conditions needed for future radioisotope production.

Keywords: ETRR-2, Neutron flux, Radioisotope production, CITVAP

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Authors: Thomas V. Prevenslik

Abstract:

Ovshinsky initiated scientific research in the field of amorphous and disordered materials that continues to this day. The Ovshinsky Effect where the resistance of thin GST films is significantly reduced upon the application of low voltage is of fundamental importance in phase-change - random access memory (PC-RAM) devices.GST stands for GdSbTe chalcogenide type glasses.However, the Ovshinsky Effect is not without controversy. Ovshinsky thought the resistance of GST films is reduced by the redistribution of charge carriers; whereas, others at that time including many PC-RAM researchers today argue that the GST resistance changes because the GST amorphous state is transformed to the crystalline state by melting, the heat supplied by external heaters. In this controversy, quantum mechanics (QM) asserts the heat capacity of GST films vanishes, and therefore melting cannot occur as the heat supplied cannot be conserved by an increase in GST film temperature.By precluding melting, QM re-opens the controversy between the melting and charge carrier mechanisms. Supporting analysis is presented to show that instead of increasing GST film temperature, conservation proceeds by the QED induced creation of photons within the GST film, the QED photons confined by TIR. QED stands for quantum electrodynamics and TIR for total internal reflection. The TIR confinement of QED photons is enhanced by the fact the absorbedheat energy absorbed in the GST film is concentrated in the TIR mode because of their high surface to volume ratio. The QED photons having Planck energy beyond the ultraviolet produce excitons by the photoelectric effect, the electrons and holes of which reduce the GST film resistance.

Keywords: Ovshinsky, phase change memory, PC-RAM, chalcogenide, quantummechanics, quantum electrodynamics.

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Authors: Hans H. Diel

Abstract:

In this paper a functional interpretation of quantum theory (QT) with emphasis on quantum field theory (QFT) is proposed. Besides the usual statements on relations between a functions initial state and final state, a functional interpretation also contains a description of the dynamic evolution of the function. That is, it describes how things function. The proposed functional interpretation of QT/QFT has been developed in the context of the author-s work towards a computer model of QT with the goal of supporting the largest possible scope of QT concepts. In the course of this work, the author encountered a number of problems inherent in the translation of quantum physics into a computer program. He came to the conclusion that the goal of supporting the major QT concepts can only be satisfied, if the present model of QT is supplemented by a "functional interpretation" of QT/QFT. The paper describes a proposal for that

Keywords: Computability, Foundation of Quantum Mechanics, Measurement Problem, Models of Physics.

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Authors: N. Q. Bau, N. V. Nghia

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The acoustomagnetoelectric (AME) field in a rectangular quantum wire with an infinite potential (RQWIP) is calculated in the presence of an external magnetic field (EMF) by using the quantum kinetic equation for the distribution function of electrons system interacting with external phonons and electrons scattering with internal acoustic phonon in a RQWIP. We obtained ananalytic expression for the AME field in the RQWIP in the presence of the EMF. The dependence of AME field on the frequency of external acoustic wave, the temperature T of system, the cyclotron frequency of the EMF and the intensity of the EMF is obtained. Theoretical results for the AME field are numerically evaluated, plotted and discussed for a specific RQWIP GaAs/GaAsAl. This result has shown that the dependence of the AME field on intensity of the EMF is nonlinearly and it is many distinct maxima in the quantized magnetic region. We also compared received fields with those for normal bulk semiconductors, quantum well and quantum wire to show the difference. The influence of an EMF on AME field in a RQWIP is newly developed.

Keywords: Rectangular quantum wire, acoustomagnetoelectric field, electron-phonon interaction, kinetic equation method.

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Authors: Muna Tabuni

Abstract:

The paper contains an investigation on basic problems about the zeros of analytic theta functions. A brief introduction to analytic representation of finite quantum systems is given. The zeros of this function and there evolution time are discussed. Two open problems are introduced. The first problem discusses the cases when the zeros follow the same path. As the basis change the quantum state |f transforms into different quantum state. The second problem is to define a map between two toruses where the domain and the range of this map are the analytic functions on toruses.

Keywords: open problems, constraint, change of basis.

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Authors: Amer Al Mahmoud Alsheikh, Jan Žídek, František Krčma

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Using ab initio theoretical calculations, we present analysis of fragmentation process. The analysis is performed in two steps. The first step is calculation of fragmentation energies by ab initio calculations. The second step is application of the energies to kinetic description of process. The energies of fragments are presented in this paper. The kinetics of fragmentation process can be described by numerical models. The method for kinetic analysis is described in this paper. The result - composition of fragmentation products - will be calculated in future. The results from model can be compared to the concentrations of fragments from mass spectrum.

Keywords: Ab initio, Density functional theory, Fragmentation energy, Geometry optimization.

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Authors: Omar Qasaimeh

Abstract:

The effect of the number of quantum dot (QD) layers on the saturated gain of doped QD semiconductor optical amplifiers (SOAs) has been studied using multi-population coupled rate equations. The developed model takes into account the effect of carrier coupling between adjacent layers. It has been found that increasing the number of QD layers (K) increases the unsaturated optical gain for K<8 and approximately has no effect on the unsaturated gain for K ≥ 8. Our analysis shows that the optimum ptype concentration that maximizes the unsaturated optical gain of the ground state is NA Ôëê 0.75 ×1018cm-3 . On the other hand, it has been found that the saturated optical gain for both the ground state and the excited state are strong function of both the doping concentration and K where we find that it is required to dope the dots with n-type concentration for very large K at high photon energy.

Keywords: doping, multilayer, quantum dot optical amplifier, saturated gain.

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Authors: L. Mahdavian, M. Raouf

Abstract:

Three dimensional nanostructure materials have attracted the attention of many researches because the possibility to apply them for near future devices in sensors, catalysis and energy related. Tin dioxide is the most used material for gas sensing because its three-dimensional nanostructures and properties are related to the large surface exposed to gas adsorption. We propose the use of branch SnO2 nanowhiskers in interaction with ethanol. All Sn atoms are symmetric. The total energy, potential energy and Kinetic energy calculated for interaction between SnO2 and ethanol in different distances and temperatures. The calculations achieved by methods of Langevin Dynamic and Mont Carlo simulation. The total energy increased with addition ethanol molecules and temperature so interactions between them are endothermic.

Keywords: Tin dioxide, nanowhisker, Ethanol, Langevin Dynamic and Mont Carlo Simulation.

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Authors: Maziar Noei

Abstract:

Adsorption of a boron nitride nanotube (BNNT) was examined toward ethylacetylene (C4H6) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (Ead) of ethylacetylene the pristine nanotubes is about -1.60kcal/mol. But when nanotube has been doped with Si and Al atoms, the adsorption energy of ethylacetylene molecule was increased. Calculation showed that when the nanotube is doping by Al, the adsorption energy is about - 24.19kcal/mol and also the amount of HOMO/LUMO energy gap (Eg) will reduce significantly. Boron nitride nanotube is a suitable adsorbent for ethylacetylene and can be used in separation processes ethylacetylene. It is seem that nanotube (BNNT) is a suitable semiconductor after doping, and the doped BNNT in the presence of ethylacetylene an electrical signal is generating directly and therefore can potentially be used for ethylacetylene sensors.

Keywords: Sensor, Nanotube, DFT, Ethylacetylene.

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Authors: V. Koci, J. Madera, R. Cerny

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Calculations of energy efficiency of several AACbased building envelopes under different climatic conditions are presented. As thermal insulating materials, expanded polystyrene and hydrophobic and hydrophilic mineral wools are assumed. The computations are accomplished using computer code HEMOT developed at Department of Materials Engineering, Faculty of Civil Engineering at the Czech Technical University in Prague. The climatic data of Athens, Kazan, Oslo, Prague and Reykjavík are obtained using METEONORM software.

Keywords: climatic conditions, computational simulation, energy efficiency, thermal insulation

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