Search results for: ab initio calculation

Authors: D.Rached, M.Rabah

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First principles calculations are carried out to investigate the structural, electronic, and elastic properties of the utraincompressible materials, namely, noble metal carbide of Rhenium carbide (ReC) in four phases, the rocksalt (NaCl-B1), zinc blende (ZB-B2), the tungsten carbide(Bh) (WC), and the nickel arsenide (NiAs-B8).The ground state properties such as the equilibrium lattice constant, elastic constants, the bulk modulus its pressure derivate, and the hardness of ReC in these phases are systematically predicted by calculations from first–principles. The corresponding calculated bulk modulus is comparable with that of diamond, especially for the B8 –type rhenium carbide (ReC), the incompressibility along the c axis is demonstrated to exceed the linear incompressibility of diamond. Our calculations confirm in the nickel arsenide (B8) structure the ReC is found to be stable with a large bulk modulus B=440 GPa and the tungsten carbide (WC) structure becomes the most more favourable with to respect B3 and B1 structures, which ReC- WC is meta-stable. Furthermore, the highest bulk modulus values in the zinc blende (B3), rock salt (B1), tungsten carbide (WC), and the nickel arsenide (B8) structures (294GPa, 401GPa, 415GPa and 447 GPa, respectively) indicates that ReC is a hard material, and is superhard compound H(B8)= 36 GPa compared with the H(diamond)=96 GPa and H(c BN)=63.10 GPa.

Keywords: DFT, FP-LMTO, mechanical properties, elasticity, high pressure, thermodynamic properties, hard material

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Authors: Zeljko Crljen, Predrag Lazic

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Graphene has attracted a tremendous interest in the field of nanoelectronics and spintronics due to its exceptional electronic properties. However, pristine graphene has no band gap, a feature needed in building some of the electronic elements. Recently, a growing attention has been given to a class of carbon allotropes of graphene with honeycomb structures, in particular to graphyne and graphdiyne. They are characterized with a single and double acetylene bonding chains respectively, connecting the nearest-neighbor hexagonal rings. With an electron density comparable to that of graphene and a prominent gap in electronic band structures they appear as promising materials for nanoelectronic components. We studied the electronic structure and transport of infinite sheets of graphyne and graphdiyne and compared them with graphene. The method based on the non-equilibrium Green functions and density functional theory has been used in order to obtain a full ab initio self-consistent description of the transport current with different electrochemical bias potentials. The current/voltage (I/V) characteristics show a semi-conducting behavior with prominent nonlinearities at higher voltages. The calculated band gaps are 0.52V and 0.59V, respectively, and the effective masses are considerably smaller compared to typical semiconductors. We analyzed the results in terms of transmission eigenchannels and showed that the difference in conductance is directly related to the difference of the internal structure of the allotropes.

Keywords: electronic transport, graphene-like structures, nanoelectronics, two-dimensional materials

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Authors: Hongyu Ye, Hong Zhang, Minjie Sun, Hongfang Xu

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In the context of China's promotion of smart construction and building industrialization, there is a need for evaluation standards for the development of building industrialization based on assembly-type construction. However, the evaluation of smart construction remains a challenge in the industry's development process. This paper addresses this issue by proposing a calculation and evaluation method for the smartization rate of concrete structure building construction. The study focuses on examining the factors of smart equipment application and their impact on costs throughout the process of smart construction design, production, transfer, and construction. Based on this analysis, the paper presents an evaluation method for the smartization rate based on components. Furthermore, it introduces calculation methods for assessing the smartization rate of buildings. The paper also suggests a rapid calculation method for determining the smartization rate using Building Information Modeling (BIM) and information expression technology. The proposed research provides a foundation for the swift calculation of the smartization rate based on BIM and information technology. Ultimately, it aims to promote the development of smart construction and the construction of high-quality buildings in China.

Keywords: building industrialization, high quality building, smart construction, smartization rate, component

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Authors: Shirekha Layangani, Suneth Dharmaparakrama

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When the manufacturing industry is concerned the Environment Management System (EMS) is a common term. Currently most organizations have obtained the environmental standard certification, ISO 14001. In the Sri Lankan context even though the organizations adopt Environmental Management, a very limited number of companies tend to calculate their Carbon Footprints. This research discusses the demotivating factors of manufacturing organizations in Sri Lanka to integrate calculation of carbon footprint into their supply chains. Further it also identifies the benefits that manufacturing organizations can gain by implementing calculation of carbon footprint. The manufacturing companies listed under “ISO 14001” certification were considered in this study in order to investigate the problems mentioned above. 100% enumeration was used when the surveys were carried out. In order to gather essential data two surveys were designed to be done among manufacturing organizations that are currently engaged in calculating their carbon footprint and the organizations that have not. The survey among the first set of manufacturing organizations revealed the benefits the organizations were able to gain by implementing calculation of carbon footprint. The latter set organizations revealed the demotivating factors that have influenced not to integrate calculation of carbon footprint into their supply chains. This paper has summarized the results obtained by the surveys and segregated depending on the market share of the manufacturing organizations. Further it has indicated the benefits that can be obtained by implementing carbon footprint calculation, depending on the market share of the manufacturing entity. Finally the research gives suggestions to manufacturing organizations on applicability of adopting carbon footprint calculation depending on the benefits that can be obtained.

Keywords: carbon footprint, environmental management systems (EMS), benefits of carbon footprint, ISO14001

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Authors: Aicha Bouhlala, Sabah Chettibi

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Doping CeO₂ with transition metals is an effective way of tuning its properties. In the present work, we have performed self-consistent ab-initio calculation using the full-potential linearized augmented plane-wave method (FP-LAPW), based on the density functional theory (DFT) as implemented in the Wien2k simulation code to study the structural, electronic, and magnetic properties of the compound Ce₁₋ₓCuₓO₂ (x=12.5%) fluorite type oxide and to explore the effects of dopant Cu in ceria. The exchange correlation potential has been treated using the Perdew-Burke-Eenzerhof revised of solid (PBEsol). In structural properties, the equilibrium lattice constant is observed for the compound, which exists within the value of 5.382 A°. In electronic properties, the spin-polarized electronic bandstructure elucidates the semiconductor nature of the material in both spin channels, with the compound was observed to have a narrow bandgap on the spin-down configuration (0.162 EV) and bandgap on the spin-up (2.067 EV). Hence, the doped atom Cu plays a vital role in increasing the magnetic moments of the supercell, and the value of the total magnetic moment is found to be 2.99438 μB. Therefore, the compound Cu-doped CeO₂ shows a strong ferromagnetic behavior. The predicted results propose the compound could be a good candidate for spintronics applications.

Keywords: Cu-doped CeO₂, DFT, Wien2k, properties

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Authors: Siti Mariani, Arwin DW Sumari, Retno Gumilang Dewi

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This paper analyzes the necessity of a structured tariff calculation for geothermal electricity in Indonesia. Indonesia is blessed with abundant natural resources and a choices of energy resources to generate electricity among other are coal, gas, biomass, hydro to geothermal, creating a fierce competition in electricity tariffs. While geothermal is inline with energy security principle and green growth initiative, it requires a huge capital funding. Geothermal electricity development consists of phases of project with each having its own financial characteristics. The Indonesian government has set a support in the form of ceiling price of geothermal electricity tariff by 11 U.S cents / kWh. However, the government did not set a levelized cost of geothermal, as an indication of lower limit capacity class, to which support is given. The government should establish a levelized cost of geothermal energy to reflect its financial capability in supporting geothermal development. Aside of that, the government is also need to establish a structured tariff calculation to reflect a fair and transparent business cooperation.

Keywords: load fator, levelized cost of geothermal, geothermal power plant, structured tariff calculation

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Authors: Ziyu Diao, Yanyan Zhang, Zhentao Liu, Ruidong Yan

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The update frequency of wear profile in main bearing wear prognosis of internal combustion engine plays an important role in the calculation efficiency and accuracy. In order to investigate the appropriate cycle index of the simplified working condition of wear simulation, the main bearing-crankshaft journal friction pair of a diesel engine in service was studied in this paper. The method of multi-body dynamics simulation was used, and the wear prognosis model of the main bearing was established. Several groups of cycle indexes were set up for the wear calculation, and the maximum wear depth and wear profile were compared and analyzed. The results showed that when the cycle index reaches 3, the maximum deviation rate of the maximum wear depth is about 2.8%, and the maximum deviation rate comes to 1.6% when the cycle index reaches 5. This study provides guidance and suggestions for the optimization of wear prognosis by selecting appropriate value of cycle index according to the requirement of calculation cost and accuracy of the simulation work.

Keywords: cycle index, deviation rate, wear calculation, wear profile

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Authors: Jaechoul Shin, Juhwan Hwang

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In case of applying the BIM method to the civil engineering in the area of free formed structure, we can expect comparatively high rate of construction productivity as it is in the building engineering area. In this research, we developed quantity calculation error applying it to earthwork and bridge construction (e.g. PSC-I type segmental girder bridge amd integrated bridge of steel I-girders and inverted-Tee bent cap), NATM (New Austrian Tunneling Method) tunnel construction, retaining wall construction, culvert construction and implemented BIM based 3D modeling quantity survey. we confirmed high reliability of the BIM-based method in structure work in which errors occurred in range between -6% ~ +5%. Especially, understanding of the problem and improvement of the existing 2D-CAD based of quantity calculation through rock type quantity calculation error in range of -14% ~ +13% of earthwork quantity calculation. It is benefit and applicability of BIM method in civil engineering. In addition, routine method for quantity of earthwork has the same error tolerance negligible for that of structure work. But, rock type's quantity calculated as the error appears significantly to the reliability of 2D-based volume calculation shows that the problem could be. Through the estimating quantity of earthwork based 3D-BIM, proposed method has better reliability than routine method. BIM, as well as the design, construction, maintenance levels of information when you consider the benefits of integration, the introduction of BIM design in civil engineering and the possibility of applying for the effectiveness was confirmed.

Keywords: BIM, 3D modeling, 3D-BIM, quantity of earthwork

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Authors: Martin Kendra, Tomas Skrucany, Jozef Gnap, Jan Ponicky

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Paper deals with the modeling and simulation of energy consumption and GHG production of two different modes of regional passenger transport – road and railway. These two transport modes use the same type of fuel – diesel. Modeling and simulation of the energy consumption in transport is often used due to calculation satisfactory accuracy and cost efficiency. Paper deals with the calculation based on EN standards and information collected from technical information from vehicle producers and characteristics of tracks. Calculation included maximal theoretical capacity of bus and train and real passenger’s measurement from operation. Final energy consumption and GHG production is calculated by using software simulation. In evaluation of the simulation is used system ‘well to wheel’.

Keywords: bus, consumption energy, GHG, production, simulation, train

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Authors: Olga V. Korotkaya

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This article is devoted to an important problem of calculation of deflected mode of the combustion chamber and the nozzle end of a new liquid-propellant rocket cruise engine. A special attention is given to the methodology of calculation. Three operating modes are considered. The analysis has been conducted in ANSYS software. The methods of conducted research are mathematical modelling, substructure method, cyclic symmetry, and finite element method. The calculation has been carried out to order of S. P. Korolev Rocket and Space Corporation «Energia». The main results are practical. Proposed methodology and created models would be able to use for a wide range of strength problems.

Keywords: combustion chamber, cyclic symmetry, finite element method, liquid-propellant rocket engine, nozzle end, substructure

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Authors: Hamad R. Jappor, Zeyad Adnan Saleh, Mudar A. Abdulsattar

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The ab initio restricted Hartree-Fock method is used to simulate the electronic structure of indium phosphide (InP) nanocrystals (NCs) (216-738 atoms) with sizes ranging up to about 2.5 nm in diameter. The calculations are divided into two parts, surface, and core. The oxygenated (001)-(1×1) facet that expands with larger sizes of nanocrystals is investigated to determine the rule of the surface in nanocrystals electronic structure. Results show that lattice constant and ionicity of the core part show decreasing order as nanocrystals grow up in size. The smallest investigated nanocrystal is 1.6% larger in lattice constant and 131.05% larger in ionicity than the converged value of largest investigated nanocrystal. Increasing nanocrystals size also resulted in an increase of core cohesive energy (absolute value), increase of core energy gap, and increase of core valence. The surface states are found mostly non-degenerated because of the effect of surface discontinuity and oxygen atoms. Valence bandwidth is wider on the surface due to splitting and oxygen atoms. The method also shows fluctuations in the converged energy gap, valence bandwidth and cohesive energy of core part of nanocrystals duo to shape variation. The present work suggests the addition of ionicity and lattice constant to the quantities that are affected by quantum confinement phenomenon. The method of the present model has threefold results; it can be used to approach the electronic structure of crystals bulk, surface, and nanocrystals.

Keywords: InP, nanocrystals core, ionicity, Hartree-Fock method, large unit cell

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Authors: S. Lakel, F. Elhamra, M. Ibrir, K. Almi

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There is a growing interest in Zn1-xBexO (ZBO)/ZnO hetero structures and quantum wells since the band gap energy of Zn1-xBexO solid solutions can be turned over a very large range (3.37–10.6 eV) as a function of the Be composition. ZBO/ZnO has been utilized in ultraviolet light emission diodes and lasers, and may find applications as active elements of various other electronic and optoelectronic devices. Band gap engineering by Be substitution enables the facile preparation of barrier layers and quantum wells in device structures. In addition, ZnO and its ternary alloys, as piezoelectric semiconductors, have been used for high-frequency surface acoustic wave devices in wireless communication systems due to their high acoustic velocities and large electromechanical coupling. However, many important parameters such as elastic constants, bulk modulus, Young’s modulus and band-gap bowing. First-principles calculations of the structural, electrical and elastic properties of Zn1-xBexO as a function of the Be concentration x have been performed within density functional theory using norm-conserving pseudopotentials and local density approximation (LDA) for the exchange and correlation energy. The alloys’ lattice constants may deviate from the Vegard law. As Be concentration increases, the elastic constants, the bulk modulus and Young’s modulus of the alloys increase, the band gap increases with increasing Be concentration and Zn1-xBexO alloys have direct band. Our calculated results are in good agreement with experimental data and other theoretical calculations.

Keywords: DFT calculation, norm-conserving pseudopotentials, ZnBeO alloys, ZnO

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Authors: Marasovic Branka, Aljinovic Zdravka, Poklepovic Tea

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Numerical methods like binomial and trinomial trees and finite difference methods can be used to price a wide range of options contracts for which there are no known analytical solutions. American options are the most famous of that kind of options. Besides numerical methods, American options can be valued with the approximation formulas, like Bjerksund-Stensland formulas from 1993 and 2002. When the value of American option is approximated by Bjerksund-Stensland formulas, the computer time spent to carry out that calculation is very short. The computer time spent using numerical methods can vary from less than one second to several minutes or even hours. However to be able to conduct a comparative analysis of numerical methods and Bjerksund-Stensland formulas, we will limit computer calculation time of numerical method to less than one second. Therefore, we ask the question: Which method will be most accurate at nearly the same computer calculation time?

Keywords: Bjerksund and Stensland approximations, computational analysis, finance, options pricing, numerical methods

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Authors: L. Achou, A. Doghmane

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Elastic performances, as an essential property of nanowires (NWs), play a significant role in the design and fabrication of modern nanodevices. In this paper, our interest is focused on ZnO NWs to investigate wire diameter (D_wire ≤ 400 nm) effects on elastic properties. The plotted data reveal that a strong size dependence of the elastic constants exists when the wire diameter is smaller than ~ 100 nm. For larger diameters (D_wire > 100 nm), these ones approach their corresponding bulk values. To enrich this study, we make use of the scanning acoustic microscopy simulation technique. The calculation methodology consists of several steps: determination of longitudinal and transverse wave velocities, calculation of refection coefficients, calculation of acoustic signatures and Rayleigh velocity determination. Quantitatively, it was found that changes in ZnO diameters over the ranges 1 nm ≤ D_wire ≤ 100 nm lead to similar exponential variations, for all elastic parameters, of the from: A = a + b exp(-D_wire/c) where a, b, and c are characteristic constants of a given parameter. The developed relation can be used to predict elastic properties of such NW by just knowing its diameter and vice versa.

Keywords: elastic properties, nanowires, semiconductors, theoretical model, ZnO

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Authors: Khaled Bahgat

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In the present work, the characterization of 4-Amino-3-phenyl-1H-1,2,4-triazole-5(4H)-thione (APTT) molecule was carried out by quantum chemical method and vibrational spectral techniques. The FT-IR (4000–400 cm_1) and FT-Raman (4000–100 cm_1) spectra of APTT were recorded in solid phase. The UV–Vis absorption spectrum of the APTT was recorded in the range of 200–400 nm. The molecular geometry, harmonic vibrational frequencies and bonding features of APTT in the ground state have been calculated by HF and DFT methods using 6-311++G(d,p) basis set. The complete vibrational frequency assignments were made by normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMF). The molecular stability and bond strength were investigated by applying the natural bond orbital analysis (NBO) and natural localized molecular orbital (NLMO) analysis. The electronic properties, such as excitation energies, absorption wavelength, HOMO and LUMO energies were performed by time depended DFT (TD-DFT) approach. The 1H and 13C nuclear magnetic resonance chemical shift of the molecule were calculated using the gauge-including atomic orbital (GIAO) method and compared with experimental results. Finally, the calculation results were analyzed to simulate infrared, FT-Raman and UV spectra of the title compound which shows better agreement with observed spectra.

Keywords: 4-amino-3-phenyl-1H-1, 2, 4-triazole-5(4H)-thione, vibrational assignments, normal coordinate analysis, quantum mechanical calculations

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Authors: M. Sasajima, M. Watanabe, T. Yamaguchi Y. Kurosawa, Y. Koike

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In very narrow pathways, the speed of sound propagation and the phase of sound waves change due to the air viscosity. We have developed a new Finite Element Method (FEM) that includes the effects of air viscosity for modeling a narrow sound pathway. This method is developed as an extension of the existing FEM for porous sound-absorbing materials. The numerical calculation results for several three-dimensional slit models using the proposed FEM are validated against existing calculation methods.

Keywords: simulation, FEM, air viscosity, slit

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Authors: Aicha Rima Cheniti, Hatem Besbes, Joseph Haggege, Christophe Sintes

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In this paper, we are interested to determine the carbon dioxide pressure in the arterial blood through radial velocity difference. The blood was modeled as a two phase mixture (an aqueous carbon dioxide solution with carbon dioxide gas) by Drift flux model and the Young-Laplace equation. The distributions of mixture velocities determined from the considered model permitted the calculation of the radial velocity distributions with different values of mean mixture pressure and the calculation of the mean carbon dioxide pressure knowing the mean mixture pressure. The radial velocity distributions are used to deduce a calculation method of the mean mixture pressure through the radial velocity difference between two positions which is measured by ultrasound. The mean carbon dioxide pressure is then deduced from the mean mixture pressure.

Keywords: mean carbon dioxide pressure, mean mixture pressure, mixture velocity, radial velocity difference

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Authors: Ainas Belkacem, Fourar Ali

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The present study focuses on the mathematical modeling and calculation of physical parameters of water pollution by oil and sand in regime fully dispersed in water. In this study, the sand particles and oil are suspended in the case of fully developed turbulence. The study consists to understand, model and predict the viscosity, the structure and dynamics of these types of mixtures. The work carried out is Numerical and validated by experience.

Keywords: multi phase flow, pollution, suspensions, turbulence

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Authors: Hadda Krarcha, S. Messaasdi

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In order to investigate Hafnium transition metal alloys HfM (M= Co, Ir, Os,Pt, Rh, Ru) phase diagrams in the region of 50/50% atomic ratio, we performed ab initio Full-Potential Linearized Augmented Plane Waves calculations of the enthalpies of formation of HfM compounds at B2 (CsCl) structure type. The obtained enthalpies of formation are discussed and compared to some of the existing models and available experimental data.

Keywords: enthalpy of formation, transition metal, binarry compunds, hafnium

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Authors: Gulmira Umarova

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The data on the assessment of the influence of environmental risk to the health of the population of Uralsk in the West region of Kazakhstan were presented. Calculation of non-carcinogenic risks was performed for such air pollutants as sulfur dioxide, nitrogen oxides, hydrogen sulfide, carbon monoxide. Here with the critical organs and systems, which are affected by the above-mentioned substances were taken into account. As well as indicators of primary and general morbidity by classes of diseases among the population were considered. The quantitative risk of the influence of substances on organs and systems is established by results of the calculation.

Keywords: environment, health, morbidity, non-carcinogenic risk

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Authors: Mohd Asrul Affendi Bin Abdullah

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Sample size calculation is especially important for zero inflated models because a large sample size is required to detect a significant effect with this model. This paper verify how to present percentage of power approximation for categorical and then extended to zero inflated models. Wald test was chosen to determine power sample size of AIDS death rate because it is frequently used due to its approachability and its natural for several major recent contribution in sample size calculation for this test. Power calculation can be conducted when covariates are used in the modeling ‘excessing zero’ data and assist categorical covariate. Analysis of AIDS death rate study is used for this paper. Aims of this study to determine the power of sample size (N = 945) categorical death rate based on parameter estimate in the simulation of the study.

Keywords: power sample size, Wald test, standardize rate, ZINBDR

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Authors: Fatima Zohra Mahi, Luca Varani

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We present an analytical model for the calculation of the sensitivity, the spectral current noise and the detectivity for an optically illuminated In0.53Ga0.47As n+nn+ diode. The photocurrent due to the excess carrier is obtained by solving the continuity equation. Moreover, the current noise level is evaluated at room temperature and under a constant voltage applied between the diode terminals. The analytical calculation of the current noise in the n+nn+ structure is developed. The responsivity and the detectivity are discussed as functions of the doping concentrations and the emitter layer thickness in one-dimensional homogeneous n+nn+ structure.

Keywords: detectivity, photodetectors, continuity equation, current noise

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Authors: O. Onal, O. Turan

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In this paper, some performance parameters of a selected turbofan engine (JT9D) are analyzed. The engine is a high bypass turbofan engine which powers a wide-body aircraft and it produces 206 kN thrust force (thrust/weight ratio is 5.4). The objective parameters for the engine include calculation of power, specific fuel consumption, specific thrust, engine propulsive, thermal and overall efficiencies according to the various definitions given in the literature. Furthermore, in the case study, wasted energy from the exhaust is calculated at the maximum power setting (i.e. take off phase) for the engine.

Keywords: turbofan, power, efficiency, trust

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Authors: Majid Samiee Zonoozian

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For such important constructions as jacket type platforms, scrupulous attention in analysis, design and calculation processes is needed. The reliability assessment method has been established into an extensively used method to behavior safety calculation of jacket platforms. In the present study, a methodology for the reliability calculation of an offshore jacket platform in contradiction of the extreme wave loading state is available. Therefore, sensitivity analyses are applied to acquire the nonlinear response of jacket-type platforms against extreme waves. The jacket structure is modeled by applying a nonlinear finite-element model with regards to the tubular members' behave. The probability of a member’s failure under extreme wave loading is figured by a finite-element reliability code. The FORM and SORM approaches are applied for the calculation of safety directories and reliability indexes have been detected. A case study for a fixed jacket-type structure positioned in the Persian Gulf is studied by means of the planned method. Furthermore, to define the failure standards, equations suggested by the 21st version of the API RP 2A-WSD for The jacket-type structures’ tubular members designing by applying the mixed axial bending and axial pressure. Consequently, the effect of wave Loades in the reliability index was considered.

Keywords: Jacket-Type structure, reliability, failure probability, tubular members

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Authors: Sai Sankalp Vemavarapu

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This paper discusses the application of machine learning in the field of transportation engineering for predicting engineering properties of pavement more accurately and efficiently. Predicting the elastic properties aid us in assessing the current road conditions and taking appropriate measures to avoid any inconvenience to commuters. This improves the longevity and sustainability of the pavement layer while reducing its overall life-cycle cost. As an example, we have implemented differential evolution (DE) in the back-calculation of the elastic modulus of multi-layered pavement. The proposed DE global optimization back-calculation approach is integrated with a forward response model. This approach treats back-calculation as a global optimization problem where the cost function to be minimized is defined as the root mean square error in measured and computed deflections. The optimal solution which is elastic modulus, in this case, is searched for in the solution space by the DE algorithm. The best DE parameter combinations and the most optimum value is predicted so that the results are reproducible whenever the need arises. The algorithm’s performance in varied scenarios was analyzed by changing the input parameters. The prediction was well within the permissible error, establishing the supremacy of DE.

Keywords: cost function, differential evolution, falling weight deflectometer, genetic algorithm, global optimization, metaheuristic algorithm, multilayered pavement, pavement condition assessment, pavement layer moduli back calculation

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Authors: Jingjie Li, Wenjie Hu

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Phraseological units in academic English texts have been a central focus in recent corpus linguistic research. A wide variety of phraseological units have been explored, including collocations, chunks, lexical bundles, patterns, semantic sequences, etc. This paper describes a special category of clause-level phraseological units, namely, Characteristic Sentence Stems (CSSs), with a view to describing their defining criteria and extraction method. CSSs are contiguous lexico-grammatical sequences which contain a subject-predicate structure and which are frame expressions characteristic of academic writing. The extraction of CSSs consists of six steps: Part-of-speech tagging, n-gram segmentation, structure identification, significance of occurrence calculation, text range calculation, and overlapping sequence reduction. Significance of occurrence calculation is the crux of this study. It includes the computing of both the internal association and the boundary independence of a CSS and tests the occurring significance of the CSS from both inside and outside perspectives. A new normalization algorithm is also introduced into the calculation of LocalMaxs for reducing overlapping sequences. It is argued that many sentence stems are so recurrent in academic texts that the most typical of them have become the habitual ways of making meaning in academic writing. Therefore, studies of CSSs could have potential implications and reference value for academic discourse analysis, English for Academic Purposes (EAP) teaching and writing.

Keywords: characteristic sentence stem, extraction method, phraseological unit, the statistical measure

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Authors: Titus A. Beu

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Many modern gene-delivery protocols rely on condensed complexes of DNA with polycations to introduce the genetic payload into cells by endocytosis. In particular, polyethyleneimine (PEI) stands out by a high buffering capacity (enabling the efficient condensation of DNA) and relatively simple fabrication. Realistic computational studies can offer essential insights into the formation process of DNA-PEI polyplexes, providing hints on efficient designs and engineering routes. We present comprehensive computational investigations of solvated PEI and DNA-PEI polyplexes involving calculations at three levels: ab initio, all-atom (AA), and coarse-grained (CG) molecular mechanics. In the first stage, we developed a rigorous AA CHARMM (Chemistry at Harvard Macromolecular Mechanics) force field (FF) for PEI on the basis of accurate ab initio calculations on protonated model pentamers. We validated this atomistic FF by matching the results of extensive molecular dynamics (MD) simulations of structural and dynamical properties of PEI with experimental data. In a second stage, we developed a CG MARTINI FF for PEI by Boltzmann inversion techniques from bead-based probability distributions obtained from AA simulations and ensuring an optimal match between the AA and CG structural and dynamical properties. In a third stage, we combined the developed CG FF for PEI with the standard MARTINI FF for DNA and performed comprehensive CG simulations of DNA-PEI complex formation and condensation. Various technical aspects which are crucial for the realistic modeling of DNA-PEI polyplexes, such as options of treating electrostatics and the relevance of polarizable water models, are discussed in detail. Massive CG simulations (with up to 500 000 beads) shed light on the mechanism and provide time scales for DNA polyplex formation independence of PEI chain size and protonation pattern. The DNA-PEI condensation mechanism is shown to primarily rely on the formation of DNA bundles, rather than by changes of the DNA-strand curvature. The gained insights are expected to be of significant help for designing effective gene-delivery applications.

Keywords: DNA condensation, gene-delivery, polyethylene-imine, molecular dynamics.

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Authors: Mergim Gasia, Bojan Milovanovica, Sanjin Gumbarevic

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Better energy performance of the building envelope is one of the most important aspects of energy savings if the goals set by the European Union are to be achieved in the future. Dynamic heat transfer simulations are being used for the calculation of building energy consumption because they give more realistic energy demands compared to the stationary calculations that do not take the building’s thermal mass into account. Software used for these dynamic simulation use methods that are based on the analytical models since numerical models are insufficient for longer periods. The analytical models used in this research fall in the category of the conduction transfer functions (CTFs). Two methods for calculating the CTFs covered by this research are the Laplace method and the State-Space method. The literature review showed that the main disadvantage of these methods is that they are inadequate for heavyweight façade elements and shorter time periods used for the calculation. The algorithms for both the Laplace and State-Space methods are implemented in Mathematica, and the results are compared to the results from EnergyPlus and TRNSYS since these software use similar algorithms for the calculation of the building’s energy demand. This research aims to check the efficiency of the Laplace and the State-Space method for calculating the building’s energy demand for heavyweight building elements and shorter sampling time, and it also gives the means for the improvement of the algorithms used by these methods. As the reference point for the boundary heat flux density, the finite difference method (FDM) is used. Even though the dynamic heat transfer simulations are superior to the calculation based on the stationary boundary conditions, they have their limitations and will give unsatisfactory results if not properly used.

Keywords: Laplace method, state-space method, conduction transfer functions, finite difference method

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Authors: Xia Chen, Yulan Wang

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purpose: To compare the accuracy of Haigis, SRK/T, T2, Holladay 1, Hoffer Q, Barrett Universal II, Emmetropia Verifying Optical (EVO) and Kane for intraocular lens power calculation in patients with axial length (AL) ≥ 28 mm. Methods: In this retrospective single-center study, 50 eyes of 41 patients with AL ≥ 28 mm that underwent uneventful cataract surgery were enrolled. The actual postoperative refractive results were compared to the predicted refraction calculated with different formulas (Haigis, SRK/T, T2, Holladay 1, Hoffer Q, Barrett Universal II, EVO and Kane). The mean absolute prediction errors (MAE) 1 month postoperatively were compared. Results: The MAE of different formulas were as follows: Haigis (0.509), SRK/T (0.705), T2 (0.999), Holladay 1 (0.714), Hoffer Q (0.583), Barrett Universal II (0.552), EVO (0.463) and Kane (0.441). No significant difference was found among the different formulas (P = .122). The Kane and EVO formulas achieved the lowest level of mean prediction error (PE) and median absolute error (MedAE) (p < 0.05). Conclusion: The Kane and EVO formulas had a better success rate than others in predicting IOL power in high myopic eyes with AL longer than 28 mm in this study.

Keywords: cataract, power calculation formulas, intraocular lens, long axial length

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Authors: Zhu Xinxin, Wang Hui, Yang Kai

Abstract:

Heat flux is one of the most important test parameters in the ground thermal protection test. Slug calorimeter is selected as the main sensor measuring heat flux in arc wind tunnel test due to the convenience and low cost. However, because of excessive lateral heat transfer and the disadvantage of the calculation method, the heat flux measurement error of the slug calorimeter is large. In order to enhance measurement accuracy, the heat insulation structure and heat flux calculation method of slug calorimeter were improved. The heat transfer model of the slug calorimeter was built according to the energy conservation principle. Based on the heat transfer model, the insulating sleeve of the hollow structure was designed, which helped to greatly decrease lateral heat transfer. And the slug with insulating sleeve of hollow structure was encapsulated using a package shell. The improved insulation structure reduced heat loss and ensured that the heat transfer characteristics were almost the same when calibrated and tested. The heat flux calibration test was carried out in arc lamp system for heat flux sensor calibration, and the results show that test accuracy and precision of slug calorimeter are improved greatly. In the meantime, the simulation model of the slug calorimeter was built. The heat flux values in different temperature rise time periods were calculated by the simulation model. The results show that extracting the data of the temperature rise rate as soon as possible can result in a smaller heat flux calculation error. Then the different thermal contact resistance affecting calculation error was analyzed by the simulation model. The contact resistance between the slug and the insulating sleeve was identified as the main influencing factor. The direct comparison calibration correction method was proposed based on only heat flux calibration. The numerical calculation correction method was proposed based on the heat flux calibration and simulation model of slug calorimeter after the simulation model was solved by solving the contact resistance between the slug and the insulating sleeve. The simulation and test results show that two methods can greatly reduce the heat flux measurement error. Finally, the improved slug calorimeter was tested in the arc wind tunnel. And test results show that the repeatability accuracy of improved slug calorimeter is less than 3%. The deviation of measurement value from different slug calorimeters is less than 3% in the same fluid field. The deviation of measurement value between slug calorimeter and Gordon Gage is less than 4% in the same fluid field.

Keywords: correction method, heat flux calculation, heat insulation structure, heat transfer model, slug calorimeter

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