Search results for: Quantum energy calculations

Authors: Ljerka Hrženjak-Šego, Željko Polić, Zdravka Aljinović

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In general, reports are a form of representing data in such way that user gets the information he needs. They can be built in various ways, from the simplest (“select from") to the most complex ones (results derived from different sources/tables with complex formulas applied). Furthermore, rules of calculations could be written as a program hard code or built in the database to be used by dynamic code. This paper will introduce two types of reports, defined in the DB structure. The main goal is to manage calculations in optimal way, keeping maintenance of reports as simple and smooth as possible.

Keywords: Data Definition diagram, Server Model Diagram, system modelling, reports.

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Authors: F. Keller, G. Reinhart

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The efficient and economic allocation of resources is one main goal in the field of production planning and control. Nowadays, a new variable gains in importance throughout the planning process: Energy. Energy-efficiency has already been widely discussed in literature, but with a strong focus on reducing the overall amount of energy used in production. This paper provides a brief systematic approach, how energy-supply-orientation can be used for an energy-cost-efficient production planning and thus combining the idea of energy-efficiency and energy-flexibility.

Keywords: Production planning and control, energy, efficiency, flexibility.

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Authors: A. Amar, O. Hemeda

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A study of the structure of the nucleus with the analogy by solid-state physics has been developed. We have used binding energy to calculate R (a parameter that is proportional to the radius of the nucleus) for deuteron, alpha, and ⁸Be. The calculated parameter r calculated from solid state physics produces a probe for calculation the nuclear radii. ⁸Be has special attention as it is radioactive nucleus and the latest nucleus to be calculated from crystalline model approach. The distribution of nucleons inside the nucleus is taken to be tetrahedral for ¹⁶O. The model has failed to expect the radius of ⁹Be which is an impression about the modification should be done on the model at near future. A comparison between our calculations and those from literature has been made, and a good agreement has been obtained.

Keywords: The structure of the nucleus, binding energy, crystalline model approach, nuclear radii, tetrahedral for 16O.

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Authors: M. B. El_Mashade, I. I. Mahamoud, M. S. El_Tokhy

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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.

Keywords: Quantum Cascaded Lasers (QCLs), Modeling, Block Diagram Programming, Intersubband transitions

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Authors: A. S. Telang, P. P. Bedekar

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Flexible AC transmission system controllers play an important role in controlling the line power flow and in improving voltage profiles of the power system network. They can be used to increase the reliability and efficiency of transmission and distribution system. The modeling of these FACTS controllers in power flow calculations have become a challenging research problem. This paper presents a simple and systematic approach for a steady state power flow calculations of power system with STATCOM (Static Synchronous Compensator). It shows how systematically STATCOM can be implemented in conventional power flow calculations. The main contribution of this paper is to investigate this approach for two special conditions i.e. consideration of load increase pattern incorporating load change (active, reactive and both active and reactive) at all load buses simultaneously and the line contingencies under such load change. Such investigation proves to be relevant for determination of strategy for the optimal placement of STATCOM to enhance the voltage stability. The performance has been evaluated on many standard IEEE test systems. The results for standard IEEE-30 bus test system are presented here.

Keywords: Load flow analysis, Newton-Raphson (N-R) power flow, Flexible AC transmission system, FACTS, Static synchronous compensator, STATCOM, voltage profile.

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Authors: Vicente F. P. Aleixo, Augusto C. F. Saraiva, Jordan Del Nero

Abstract:

The production of devices in nanoscale with specific molecular rectifying function is one of the most significant goals in state-of-art technology. In this work we show by ab initio quantum mechanics calculations coupled with non-equilibrium Green function, the design of an organic two-terminal device. These molecular structures have molecular source and drain with several bridge length (from five up to 11 double bonds). Our results are consistent with significant features as a molecular rectifier and can be raised up as: (a) it can be used as bi-directional symmetrical rectifier; (b) two devices integrated in one (FET with one operational region, and Thyristor thiristor); (c) Inherent stability due small intrinsic capacitance under forward/reverse bias. We utilize a scheme for the transport mechanism based on previous properties of ¤Ç bonds type that can be successfully utilized to construct organic nanodevices.

Keywords: ab initio, Carotenoid, Charge Transfer, Nanodevice

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Authors: Santanu Santra, Utpal Roy

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Quantum-dot Cellular Automata (QCA) is one of the most substitute emerging nanotechnologies for electronic circuits, because of lower power consumption, higher speed and smaller size in comparison with CMOS technology. The basic devices, a Quantum-dot cell can be used to implement logic gates and wires. As it is the fundamental building block on nanotechnology circuits. By applying XOR gate the hardware requirements for a QCA circuit can be decrease and circuits can be simpler in terms of level, delay and cell count. This article present a modest approach for implementing novel optimized XOR gate, which can be applied to design many variants of complex QCA circuits. Proposed XOR gate is simple in structure and powerful in terms of implementing any digital circuits. In order to verify the functionality of the proposed design some complex implementation of parity generator and parity checker circuits are proposed and simulating by QCA Designer tool and compare with some most recent design. Simulation results and physical relations confirm its usefulness in implementing every digital circuit.

Keywords: Clock, CMOS technology, Logic gates, QCA Designer, Quantum-dot Cellular Automata (QCA).

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Authors: James E. Ponder

Abstract:

The requirement for consistency in physics can sometimes offer a common ground between disciplines such that their fundamental equations share a common parameter set and mathematical method for equation extraction. The parameter set shared by Relativity and Quantum Wave Mechanics enables an analysis which will be seen to be very straightforward, primarily classical in nature using linear algebra concepts, yet deriving a theoretical estimate of the value of the Gravitational Constant along with dependencies never before known.

Keywords: Gravitational Constant, Physical Consistency, Quantum Mechanics, Relativity.

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Authors: Alexander Breitholz, Wolfgang Arlt, Ki-Pung Yoo

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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.

Keywords: COSMO-RS, Equation of State, Group contribution, Lattice Fluid, Phase equilibria.

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Authors: İnci M. Erhan

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A numerical method for solving the time-independent Schrödinger equation of a particle moving freely in a three-dimensional axisymmetric region is developed. The boundary of the region is defined by an arbitrary analytic function. The method uses a coordinate transformation and an expansion in eigenfunctions. The effectiveness is checked and confirmed by applying the method to a particular example, which is a prolate spheroid.

Keywords: Bessel functions, Eigenfunction expansion, Quantum billiard, Schrödinger equation, Spherical harmonics

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Authors: W. S. Hsu, Y. Chiang, Y. S. Tseng, J. R. Wang, C. Shih, S. W. Chen

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Kuosheng nuclear power plant (NPP) is a BWR/6 plant in Taiwan. There is more concern for the safety of NPPs in Taiwan after Japan Fukushima NPP disaster occurred. Hence, in order to estimate the safety of Kuosheng NPP spent fuel pool (SFP), by using TRACE, MELCOR, and SNAP codes, the safety analysis of Kuosheng NPP SFP was performed. There were two main steps in this research. First, the Kuosheng NPP SFP models were established. Second, the transient analysis of Kuosheng SFP was done by TRACE and MELCOR under the cooling system failure condition (Fukushima-like condition). The results showed that the calculations of MELCOR and TRACE were very similar in this case, and the fuel uncover happened roughly at 4^th day after the failure of cooling system. The above results indicated that Kuosheng NPP SFP may be unsafe in the case of long-term SBO situation. In addition, future calculations were needed to be done by the other codes like FRAPTRAN for the cladding calculations.

Keywords: TRACE, MELCOR, SNAP, spent fuel pool.

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Authors: J. Augutis, R. Krikstolaitis, L. Martisauskas

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Recently global concerns for the energy security have steadily been on the increase and are expected to become a major issue over the next few decades. Energy security refers to a resilient energy system. This resilient system would be capable of withstanding threats through a combination of active, direct security measures and passive or more indirect measures such as redundancy, duplication of critical equipment, diversity in fuel, other sources of energy, and reliance on less vulnerable infrastructure. Threats and disruptions (disturbances) to one part of the energy system affect another. The paper presents methodology in theoretical background about energy system as an interconnected network and energy supply disturbances impact to the network. The proposed methodology uses a network flow approach to develop mathematical model of the energy system network as the system of nodes and arcs with energy flowing from node to node along paths in the network.

Keywords: Energy Security, Energy Supply Disturbances, Modeling of Energy System, Network Flow

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Authors: Sue-Yi Chen, Wei-Chun Hsu, Jon-Yiew Gan

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Si-based double-junction tandem solar cells have become a popular research topic because of the advantages of low manufacturing cost and high energy conversion efficiency. However, there is no set of calculations to select the appropriate top cell materials. Therefore, this paper will propose a simple but practical selection method. First of all, we calculate the S-Q limit and explain the reasons for developing tandem solar cells. Secondly, we calculate the theoretical energy conversion efficiency of the double-junction tandem solar cells while combining the commercial monocrystalline Si and materials' practical efficiency to consider the actual situation. Finally, we conservatively conclude that if considering 75% performance of the theoretical energy conversion efficiency of the top cell, the suitable bandgap energy range will fall between 1.38 eV to 2.5 eV. Besides, we also briefly describe some improvements of several proper materials, CZTS, CdSe, Cu2O, ZnTe, and CdS, hoping that future research can select and manufacture high-efficiency Si-based tandem solar cells based on this paper successfully. Most importantly, our calculation method is not limited to silicon solely. If other materials’ performances match or surpass silicon's ability in the future, researchers can also apply this set of deduction processes.

Keywords: High-efficiency solar cells, material selection, Si-based double-junction solar cells, tandem solar cells, photovoltaics.

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Authors: G. Saxena, D. Singh, M. Kaushik,

Abstract:

Inspired by the recent experiments [1]-[3] indicating unusual doubly magic nucleus 24O which lies just at the neutron drip-line and encouraged by the success of our relativistic mean-field (RMF) plus state dependent BCS approach for the description of the ground state properties of the drip-line nuclei [23]-[27], we have further employed this approach, across the entire periodic table, to explore the unusual shell closures in exotic nuclei. In our RMF+BCS approach the single particle continuum corresponding to the RMF is replaced by a set of discrete positive energy states for the calculations of pairing energy. Detailed analysis of the single particle spectrum, pairing energies and densities of the nuclei predict the unusual proton shell closures at Z = 6, 14, 16, 34, and unusual neutron shell closures at N = 6, 14, 16, 34, 40, 70, 112.

Keywords: Relativistic Mean Field theory, Magic Nucleus, Si isotopes, Shell Closure.

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Authors: Ryszard Matysiak, Grzegorz Kamieniarz

Abstract:

The deterministic quantum transfer-matrix (QTM) technique and its mathematical background are presented. This important tool in computational physics can be applied to a class of the real physical low-dimensional magnetic systems described by the Heisenberg hamiltonian which includes the macroscopic molecularbased spin chains, small size magnetic clusters embedded in some supramolecules and other interesting compounds. Using QTM, the spin degrees of freedom are accurately taken into account, yielding the thermodynamical functions at finite temperatures. In order to test the application for the susceptibility calculations to run in the parallel environment, the speed-up and efficiency of parallelization are analyzed on our platform SGI Origin 3800 with p = 128 processor units. Using Message Parallel Interface (MPI) system libraries we find the efficiency of the code of 94% for p = 128 that makes our application highly scalable.

Keywords: Deterministic simulations, low-dimensional magnets, modeling of complex systems, parallelization.

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Authors: Bin Su

Abstract:

A hotel mainly uses its energy on water heating, space heating, refrigeration, space cooling, cooking, lighting and other building services. A number of 4-5 stars hotels in Auckland city are selected for this study. Comparing with the energy used for others, the energy used for the internal space thermal control (e.g. internal space heating) is more closely related to the hotel building itself. This study not only investigates relationship between annual energy (and winter energy) consumptions and building design data but also relationships between winter extra energy consumption and building design data. This study is to identify the major design factors that significantly impact hotel energy consumption for improving the future hotel design for energy efficient.

Keywords: Hotel building design, building energy, building passive design, energy efficiency.

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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: N. Daneshvar, S. Aber, M. S. Seyed Dorraji, A. R. Khataee, M. H. Rasoulifard

Abstract:

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.

Keywords: Zinc oxide nanopowder, Electricity consumption, Quantum yield, Nanoparticles, Photodegradation, Kinetic model, Insecticide.

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Authors: Won-Ho Kim, Chang-Ho Hyun, Moon-Jung Kim

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In this paper, zigbee communication based wireless energy surveillance system is presented. The proposed system consists of multiple energy surveillance devices and an energy surveillance monitor. Each different standby power-off value of electric device is set automatically by using learning function of energy surveillance device. Thus adaptive standby power-off function provides user convenience and it maximizes the energy savings. Also, power consumption monitoring function is helpful to reduce inefficient energy consumption in home. The zigbee throughput simulator is designed to evaluate minimum transmission power and maximum allowable information quantity in the proposed system. The test result of prototype has been satisfied all the requirements. The proposed system has confirmed that can be used as an intelligent energy surveillance system for energy savings in home or office.

Keywords: Energy monitoring system, Energy surveillance system, Energy sensor network, Energy savings.

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Authors: A. Teke, O. Timur

Abstract:

Hospitals represent approximately 6% of total energy consumption in the utility buildings sector. Heating, Ventilation and Air Conditioning (HVAC) systems are the major part of electrical energy consumption at the hospitals. The air-conditioning system is responsible for around 70% of total electricity consumption. Electric motors and lighting systems in a hospital represent approximately 19% and 21% of the total energy consumption, respectively. In this paper, profiles of hospital energy end-use consumption and an overview of energy saving areas at the hospitals are presented.

Keywords: Energy efficiency, energy saving, healthcare energy consumption, hospital.

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Authors: Elvira S. Castillo, Surupa Shaw

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This paper explores advanced applications of fluid mechanics in the context of sustainable energy. By examining the integration of fluid dynamics with renewable energy technologies, the research uncovers previously underutilized strategies for improving efficiency. Through theoretical analyses, the study demonstrates how fluid mechanics can be harnessed to optimize renewable energy systems. The findings contribute to expanding knowledge in sustainable energy by offering practical insights and methodologies for future research and technological advancements to address global energy challenges.

Keywords: Fluid mechanics, sustainable energy, energy efficiency, green energy.

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Authors: Nnamdi N. Omehe, Chibuzo Emeruwa

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ZnIn2Se4 and ZnIn2Te4 are vacancy defect materials whose properties have been investigated using Density Functional Theory (DFT) framework. The pseudopotential method in conjunction with the LDA+U technique and the Projector Augmented Wave (PAW) was used to calculate the electronic band structure, total density of state, and the partial density of state; while the norm-conserving pseudopotential was used to calculate the dielectric response function with scissors shift. Both ZnIn2Se4 and ZnIn2Te4 were predicted to be semiconductors with energy band gap of 1.66 eV and 1.33 eV respectively, and they both have direct energy band gap at the gamma point of high symmetry. The topmost valence subband for ZnIn2Se4 and ZnIn2Te4 has an energy width of 5.7 eV and 6.0 eV respectively. The calculations of partial density of state (PDOS) show that for ZnIn2Se4, the top of the valence band is dominated by Se-4p orbital, while the bottom of the conduction band is composed of In-5p, In-5s, and Zn-4s states. PDOS for ZnIn2Te4, shows that the top of the valence band is mostly of Te-5p states, while its conduction band bottom is composed mainly of Zn-4s, Te-5p, Te-5s, and In-5s states. Dielectric response function calculation yielded (0) of 11.9 and 36 for ZnIn2Se4 and ZnIn2Te4 respectively.

Keywords: Optoelectronic, Dielectric Response Function, LDA+U, band structure calculation.

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Authors: A. Mojtaba Aghajani, B. Leila Shavakhi

Abstract:

Energy intensity(energy consumption intensity) is a global index which computes the required energy for producing a specific value of goods and services in each country. It is computed in terms of initial energy supply or final energy consumption. In this study (research) Divisia method is used to decompose energy consumption and energy intensity. This method decomposes consumption and energy intensity to production effects, structural and net intensity and could be done as time series or two-periodical. This study analytically investigates consumption changes and energy intensity on economical sectors of Iran and more specific on road transportation(rail road and road).Our results show that the contribution of structural effect (change in economical activities combination) is very low and the effect of net energy consumption has the higher contribution in consumption changes and energy intensity. In other words, the high consumption of energy is due to Intensity of energy consumption and is not to structural effect of transportation sector.

Keywords: Divisia Method, Energy Intensity, Net IntensityEffect, Road Transportation , Structural Effect.

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Authors: Md. M. Biswas, Md. M. Hossain, Shaikh Nuruddin

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This paper reports on the theoretical performance analysis of the 1.3 μm In0.42Ga0.58As /In0.26Ga0.74As multiple quantum well (MQW) vertical cavity surface emitting laser (VCSEL) on the ternary In0.31Ga0.69As substrate. The output power of 2.2 mW has been obtained at room temperature for 7.5 mA injection current. The material gain has been estimated to be ~3156 cm-1 at room temperature with the injection carrier concentration of 2×1017 cm-3. The modulation bandwidth of this laser is measured to be 9.34 GHz at room temperature for the biasing current of 2 mA above the threshold value. The outcomes reveal that the proposed InGaAsbased MQW laser is the promising one for optical communication system.

Keywords: Quantum well, VCSEL, output power, materialgain, modulation bandwidth.

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Authors: Hussain Ali Bekhet, Endang Jati Mat Sahid

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For the past few decades, the Malaysian economy has expanded at an impressive pace, whilst, the Malaysian population has registered a relatively high growth rate. These factors had driven the growth of final energy demand. The ballooning energy demand coupled with the country’s limited indigenous energy resources have resulted in an increased of the country’s net import. Therefore, acknowledging the precarious position of the country’s energy self-sufficiency, this study has identified three main concerns regarding energy security, namely; over-dependence on fossil fuel, increasing energy import dependency, and increasing energy consumption per capita. This paper discusses the recent energy demand and supply trends, highlights the policies that are affecting energy security in Malaysia and suggests strategic options towards achieving energy security. The paper suggested that diversifying energy sources, reducing carbon content of energy, efficient utilization of energy and facilitating low-carbon industries could further enhance the effectiveness of the measures as the introduction of policies and initiatives will be more holistic.

Keywords: Energy security, electricity, energy policy, renewable energy, energy efficiency, Malaysia.

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Authors: Fu E. Tang

Abstract:

The increase in energy demand has raised concerns over adverse impacts on the environment from energy generation. It is important to understand the status of energy consumption for institutions such as Curtin Sarawak to ensure the sustainability of energy usage, and also to reduce its costs. In this study, a preliminary audit framework was developed and was conducted around the Malaysian campus to obtain information such as the number and specifications of electrical appliances, built-up area and ambient temperature to understand the relationship of these factors with energy consumption. It was found that the number and types of electrical appliances, population and activities in the campus impacted the energy consumption of Curtin Sarawak directly. However, the built-up area and ambient temperature showed no clear correlation with energy consumption. An investigation of the diurnal and seasonal energy consumption of the campus was also carried out. From the data, recommendations were made to improve the energy efficiency of the campus.

Keywords: Energy audit, energy consumption, energy efficiency

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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: 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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Authors: B. E. Weber, N. Vrielink, M. G. Rietbergen

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This paper explores the long-term effects of the Energy Box trajectory on households in the private rental sector, specifically households experiencing energy poverty. The concept of energy poverty has been getting increasing attention among policymakers over the past few years. In the Netherlands, as far as we know, there are no national policies on alleviating energy poverty, which negatively impacts energy-poor households. The Energy Box can help households experiencing energy poverty by stimulating them to improve the energy efficiency of their home by changing their energy-saving behavior. Important long-term effects are that respondents indicate that they live in a more environmentally friendly way and that they save money on their energy bills. Households feel engaged with the concept of energy-saving and can see the benefits of changing their energy-saving behavior. Respondents perceived the Energy Box as a means to live more environmentally friendly, instead of it solely being a means to save money on energy bills. The findings show that most respondents signed up for the Energy Box are interested in energy-saving as a lifestyle choice instead of a financial choice, which would likely be the case for households experiencing energy poverty.

Keywords: Energy-saving behavior, energy poverty, poverty, private rental sector.

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Authors: N. N. Omehe

Abstract:

CdSiP2 and CdsiAs2 are nonlinear optical materials for near and mid-infrared applications. Density functional theory has been applied to study the structure, band gap, and optical properties of these materials. The pseudopotential method was used in the form of projector augmented wave (PAW) and norm-conserving, the band structure calculations yielded a band gap of 1.55 eV and 0.88 eV for CdSiP2 and CdsiAs2 respectively. The values of ε1(ω)  from the doelectric function calculations are 15 and 14.9 CdSiP2 and CdsiAs2 respectively.

Keywords: Band structure, chalcopyrite, near-infrared materials, mid-infrared materials, nonlinear material, optical properties.

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