Search results for: functional calculations

Authors: E. Güler, M. Güler

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We present some elastic parameters of cubic fluorite type uranium dioxide (UO2) with a recent EAM type interatomic potential through geometry optimization calculations. Typical cubic elastic constants, bulk modulus, shear modulus, young modulus and other related elastic parameters were calculated during research. After calculations, we compared our results not only with the available theoretical data but also with previous experimental results. Our results are consistent with experiments and compare well the former theoretical results of the considered parameters of UO2.

Keywords: UO2, elastic constants, bulk modulus, mechanical properties

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Authors: E. Güler, M. Güler

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We report some elastic quantities of cubic fluorite type plutonium dioxide (PuO2) with a recent EAM type interatomic potential through geometry optimization calculations. Typical cubic elastic constants, bulk modulus, shear modulus, young modulus and other related elastic quantities were calculated during present research. After present calculations, we have compared our results with the existing theoretical data of literature. Our results are consistent with previous theoretical findings of the considered parameters of PuO2.

Keywords: PuO2, elastic properties, bulk modulus, mechanical properties

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Authors: N. A. Mokhtar, A. G. Hussin, Y. Z. Zubairi

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This paper proposes a new simultaneous simple linear functional relationship model by assuming equal error variances. We derive the maximum likelihood estimate of the parameters in the simultaneous model and the covariance. We show by simulation study the small bias values of the parameters suggest the suitability of the estimation method. As an illustration, the proposed simultaneous model is applied to real data of the wind direction and wave direction measured by two different instruments.

Keywords: simultaneous linear functional relationship model, Fisher information matrix, parameter estimation, circular variables

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Authors: Chun-Wei Yeh, Santhanamoorthi Nachimuthu, Jyh-Chiang Jiang

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Reducing greenhouse gases or converting them into fuels and chemicals with added value is vital for the environment. Given the enhanced techniques for hydrocarbon extraction in this context, the catalytic conversion of methane to methanol is particularly intriguing for future applications as vehicle fuels and/or bulk chemicals. Metal-organic frameworks (MOFs) have received much attention recently for the oxidation of methane to methanol. In addition, biomimetic material, particulate methane monooxygenase (pMMO), has been reported to convert methane using copper oxide clusters as active sites. Inspired by these, in this study, we considered the well-known MIL-53(Al) MOF as support for copper oxide clusters (Cu2Ox, Cu3Ox) to investigate their reactivity towards methane oxidation using Density Functional Theory (DFT) calculations. The copper oxide clusters (Cu2O2, Cu3O2) are modeled by oxidizing copper clusters (Cu2, Cu3) with two oxidizers, O2 and N2O. The initial C-H bond activation barriers on Cu2O2/MIL-53(Al) and Cu3O2/MIL-53(Al) catalysts are 0.70 eV and 0.64 eV, respectively, and are the rate-determining steps in the overall methane conversion to methanol reactions. The desorption energy of the methanol over the Cu2O/MIL-53(Al) and Cu3O/MIL-53(Al) is 0.71eV and 0.75 eV, respectively. Furthermore, to explore the prospect of catalyst reusability, we considered the different oxidants and proposed the different reaction pathways for completing the reaction cycle and regenerating the active copper oxide clusters. To know the reason for the difference between bi-copper and tri-cooper systems, we also did an electronic analysis. Finally, we calculate the Microkinetic Simulation. The result shows that the reaction can happen at room temperature.

Keywords: DFT study, copper oxide cluster, MOFs, methane conversion

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Authors: Olakunle Moses Makanjuola, Adebola Ajayi

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Noodles are made from unleavened dough, rolled flat and cut into shapes. The instant noodle market is growing fast in Asian countries and is gaining popularity in the western market. This project reports on the proximate functional and sensory evaluation of different brands of instant noodles in Nigeria. The comparisons were based on proximate functional and sensory evaluation of the product. The result obtained from the proximate analysis showed that sample QHR has the highest moisture content, sample BMG has the highest protein content, sample CPO has the highest fat content, sample. The obtained result from the functional properties showed that sample BMG (Dangote noodles) had the highest volume increase after cooking due to its high swelling capacity, high water absorption capacity and high hydration capacity. Sample sensory analysis of the noodles showed that all the samples are of significant difference (at P < 0.05) in terms of colour, texture, and aroma but there is no significant difference in terms of taste and overall acceptability. Sample QHR (Indomie noodles) is the most preferred by the panelists.

Keywords: proximate, functional, sensory evaluation, noodles

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Authors: Hugo d’Albert, Udo Lindemann

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The number of automotive electronic systems that allow realizing new functions, like driver assistance systems, has been increasing extremely in the last decade. Although they bring several benefits, their malfunctions can lead to severe consequences, such as personal injury of road users. Functional safety is an approach to identify these critical malfunctions and arrange technical systems that include only tolerable risk. This approach is– in comparison with other technical areas– relatively new in the automotive sector. For a long time, the automotive systems have based on mechanical components and approved principles, like robust design. With a growing number of electric and electronic components in the modern cars and realizing by software of the system functions, the need for new standards and methods to assure the functional safety has arisen. This paper described the current state of engineering for safety in automotive sector and discusses new directions to meet the challenges of the future.

Keywords: automotive systems, functional safety, quality engineering, quality management

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Authors: W. Nootcharin, S. Sujittra, K. Mayuso, K. Kornphimol, M. Rawiwan

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Silver has distinct antibacterial properties and has been used as a component of commercial products with many applications. An increasing number of commercial products cause risks of silver effects for human and environment such as the symptoms of Argyria and the release of silver to the environment. Therefore, the detection of silver in the aquatic environment is important. The colorimetric chemosensor is designed by the basic of ligand interactions with a metal ion, leading to the change of signals for the naked-eyes which are very useful method to this application. Dithizone ligand is considered as one of the effective chelating reagents for metal ions due to its high selectivity and sensitivity of a photochromic reaction for silver as well as the linear backbone of dithizone affords the rotation of various isomeric forms. The present study is focused on the conformation and interaction of silver ion and silver nanoparticles (AgNPs) with dithizone using density functional theory (DFT). The interaction parameters were determined in term of binding energy of complexes and the geometry optimization, frequency of the structures and calculation of binding energies using density functional approaches B3LYP and the 6-31G(d,p) basis set. Moreover, the interaction of silver–dithizone complexes was supported by UV–Vis spectroscopy, FT-IR spectrum that was simulated by using B3LYP/6-31G(d,p) and 1H NMR spectra calculation using B3LYP/6-311+G(2d,p) method compared with the experimental data. The results showed the ion exchange interaction between hydrogen of dithizone and silver atom, with minimized binding energies of silver–dithizone interaction. However, the result of AgNPs in the form of complexes with dithizone. Moreover, the AgNPs-dithizone complexes were confirmed by using transmission electron microscope (TEM). Therefore, the results can be the useful information for determination of complex interaction using the analysis of computer simulations.

Keywords: silver nanoparticles, dithizone, DFT, NMR

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Authors: Boguslaw Schreyer

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In some types of wheeled robots it is important to secure starting acceleration and deceleration maxima while at the same time maintaining transversal stability. In this paper torque distribution between the front and rear wheels as well as the timing of torque application have been calculated. Both secure an optimum traction coefficient. This paper also identifies required input signals to a control unit, which controls the torque values and timing. Using a three dimensional, two mass model of a robot developed by the author a computer simulation was performed confirming the calculations presented in this paper. These calculations were also implemented and confirmed during military robot testing.

Keywords: robot dynamics, torque distribution, traction coefficient, wheeled robots

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Authors: Jeni A. Popescu, Sorin G. Tomescu, Valeriu A. Vilag

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The paper focuses on the potential methods of increasing the performance of a microturbine by combining additional elements available for utilization in a cogeneration plant. The activity is carried out within the framework of a project aiming to develop, manufacture and test a microturbine functional model with high potential in energetic industry utilization. The main goal of the analysis is to determine the parameters of the fluid flow passing through each section of the turbine, based on limited data available in literature for the focus output power range or provided by experimental studies, starting from a reference cycle, and considering different cycle options, including simple, intercooled and recuperated options, in order to optimize a small cogeneration plant operation. The studied configurations operate under the same initial thermodynamic conditions and are based on a series of assumptions, in terms of individual performance of the components, pressure/velocity losses, compression ratios, and efficiencies. The thermodynamic analysis evaluates the expected performance of the microturbine cycle, while providing a series of input data and limitations to be included in the development of the experimental plan. To simplify the calculations and to allow a clear estimation of the effect of heat transfer between fluids, the working fluid for all the thermodynamic evolutions is, initially, air, the combustion being modelled by simple heat addition to the system. The theoretical results, along with preliminary experimental results are presented, aiming for a correlation in terms of microturbine performance.

Keywords: cogeneration, microturbine, performance, thermodynamic analysis

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Authors: Saleh Elawgali

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Current spectrums of a four pole-pair, 400 kW induction machine were calculated for the cases of full symmetry and static eccentricity. The calculations involve integration of 93 electrical plus four mechanical ordinary differential equations. Electrical equations account for variable inductances affected by slotting and eccentricities. The calculations were followed by Fourier analysis of the stator currents in steady state operation. Zooms of the current spectrums, around the 50 Hz fundamental harmonic as well as of the main slot harmonic zone, were included. The spectrums included refer to both calculated and measured currents.

Keywords: diagnostic, harmonic, induction machine, spectrum

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Authors: P. Tej, P. Kněž, M. Blank

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The paper presents design and production of thin-walled U-profile footbridge made of UHPFRC. The main structure of the bridge is one prefabricated shell structure made of UHPFRC with dispersed steel fibers without any conventional reinforcement. The span of the bridge structure is 10 m and the clear width of 1.5 m. The thickness of the UHPFRC shell structure oscillated in an interval of 30-45 mm. Several calculations were made during the bridge design and compared with the experiments. For the purpose of verifying the calculations, a segment of 1.5 m was first produced, followed by the whole footbridge for testing. After the load tests were done, the design was optimized to cast the final footbridge.

Keywords: footbridge, non-linear analysis, shell structure, UHPFRC, Ultra-High Performance Fibre Reinforced Concrete

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Authors: Ridha Zgolli, Ahmed Belhaj, Maroua Ennouri

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This study presents a new method to predict cavitation area that may be eroded. It is based on the post-treatment of URANS simulations in cavitant flows. The most RANS calculations with incompressible consideration are based on cavitation model using mixture fluid with density (ρm) calculated as a function of liquid density (ρliq), vapour or gas density (ρvap) and vapour or gas volume fraction α (ρm = αρvap + (1-α) ρliq). The calculations are performed on hydrofoil geometries and compared with experimental works concerning flows characteristics (size of pocket, pressure, velocity). We present here the used cavitation model and the approach followed to evaluate the value of α fixing the shape of pocket around wall before collapsing.

Keywords: flows, CFD, cavitation, erosion

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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: Seyedeh Samaneh Hosseini Yousefi

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Space does not play role just in mentioning the place or locations. It also takes part in people attendance and social structures. Urban space is of substantial aspects of city which is a public sphere for free and unlimited appearance of citizens. Along with such appearances and regarding physical, environmental and functional conditions, different personal and social behaviors can be seen and analyzed toward people. The main principle of an urban space is including social relations and communications. In this survey, urban space has been referred to one in which physical, environmental and functional attractions cause pause and staying of people. Surveys have shown that urban designers have discussed about place more than architects or planners. With attention to mutual relations between urban space, society and civilization, proper policy making and planning are essential due to achieving an ideal urban space. The survey has been decided to analyze the effect of functional and physical structure of urban spaces on citizens' social behaviors. Hence, Valiasr crossroads, Tehran identified public space, has been selected in which analytic-descriptive method utilized. To test the accuracy of assumptions, statistical test has been accomplished by SPSS. Findings have shown that functional structure affects social behaviors, relations, integration and participation more than physical structure does.

Keywords: citizens' social behavior, functional structure, physical structure, urban space

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Authors: Nilay K. Doshi

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A theoretical probe describing the excited energy states of the electron density surrounding a nanoparticle (NP) is presented. An electromagnetic (EM) wave interacts with a NP much smaller than the incident wavelength. The plasmon that oscillates locally around the NP comprises of excited conduction electrons. The system is based on the Jellium model of a cluster of metal atoms. Hohenberg-Kohn (HK) equations and the variational Kohn-Sham (SK) scheme have been used to obtain the NP electron density in the ground state. Furthermore, a time-dependent density functional (TDDFT) theory is used to treat the excited states in a density functional theory (DFT) framework. The non-interacting fermionic kinetic energy is shown to be a functional of the electron density. The time dependent potential is written as the sum of the nucleic potential and the incoming EM field. This view of the quantum oscillation of the electron density is a part of the localized surface plasmon resonance.

Keywords: electron density, energy, electromagnetic, DFT, TDDFT, plasmon, resonance

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Authors: Peter Thissen

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In this work, we report about the influence of the chemical potential of water on the carbonation reaction of wollastonite (CaSiO3) as model surface of cement and concrete. Total energy calculations based on density functional theory (DFT) combined with kinetic barrier predictions based on nudge elastic band (NEB) method show that the exposure of the water-free wollastonite surface to CO2 results in a barrier-less carbonation. CO2 reacts with the surface oxygen and forms carbonate (CO32-) complexes together with a major reconstruction of the surface. The reaction comes to a standstill after one carbonate monolayer has been formed. In case one water monolayer is covering the wollastonite surface, the carbonation is no more barrier-less, yet ending in a localized monolayer. Covered with multilayers of water, the thermodynamic ground state of the wollastonite completely changes due to a metal-proton exchange reaction (MPER, also called early stage hydration) and Ca2+ ions are partially removed from solid phase into the H2O/wollastonite interface. Mobile Ca2+ react again with CO2 and form carbonate complexes, ending in a delocalized layer. By means of high resolution time-of-flight secondary-ion mass-spectroscopy images (ToF-SIMS), we confirm that hydration can lead to a partially delocalization of Ca2+ ions on wollastonite surfaces. Finally, we evaluate the impact of our model surface results by means of Low Energy Ion Scattering (LEIS) spectroscopy combined with careful discussion about the competing reactions of carbonation vs. hydration.

Keywords: Calcium-silicate, carbonation, hydration, metal-proton exchange reaction

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Authors: Cunyu Zhang

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Based on Systemic Functional Linguistics, this paper aims to explore the complex aspectuality system of English. This study shows that the complex aspectuality is classified into complex viewpoint aspect which refers to the homogeneous or heterogeneous ways continuously viewing on the same situation by the speaker and complex situation aspect which is the combined configuration of the internal time schemata of situation. Through viewpoint shifting and repeating, the complex viewpoint aspect is formed in two combination ways. Complex situation aspect is combined by the way of hypotactic verbal complex and the limitation of participant and circumstance in a clause.

Keywords: aspect series, complex situation aspect, complex viewpoint aspect, systemic functional linguistics

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Authors: Tamer M. El-Messery

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By-products from sunflower oil extraction, such as sunflower cakes, are rich sources of proteins with desirable functional properties for the food industry. However, challenges such as sensory drawbacks and the presence of phenolic compounds have hindered their widespread use. In this study, sunflower protein concentrates were obtained from sunflower cakes using different ant-greening solvents (ascorbic acid (ASC) and N-acetylcysteine (NAC)), and their functional properties were evaluated. The color of extracted proteins ranged from dark green to yellow, where the using of ASC and NAC agents enhanced the color. The protein concentrates exhibited high solubility (>70%) and antioxidant activity, with hydrophobicity influencing emulsifying activity. Emulsions prepared with these proteins showed stability and microencapsulation efficiency. Incorporation of protein concentrates into low-fat whipping cream formulations increased overrun and affected color characteristics. Rheological studies demonstrated pseudoplastic behavior in whipped cream, influenced by shear rates and protein content. Overall, sunflower protein isolates showed promising functional properties, indicating their potential as valuable ingredients in food formulations.

Keywords: functional properties, sunflower protein concentrates, antioxidant capacity, ant-greening agents, low-fat whipping cream

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Authors: L. Bikulciene, E. Venskaityte, G. Jarusevicius

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Non-stationary and nonlinear signals generated by living complex systems defy traditional mechanistic approaches, which are based on homeostasis. Previous our studies have shown that the evaluation of the interactions of physiological signals by using special analysis methods is suitable for observation of physiological processes. It is demonstrated the possibility of using deep physiological model, based interpretation of the changes of the human body’s functional states combined with an application of the analytical method based on matrix theory for the physiological signals analysis, which was applied on high risk cardiac patients. It is shown that evaluation of cardiac signals interactions show peculiar for each individual functional changes at the onset of hemodynamic restoration procedure. Therefore we suggest that the alterations of functional state of the body, after patients overcome surgery can be complemented by the data received from the suggested approach of the evaluation of functional variables interactions.

Keywords: cardiac diseases, complex systems theory, ECG analysis, matrix analysis

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Authors: Mokdad Sakhri, Youcef Bouhadda

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Thin film chalcopyrite technology is thus nowadays a solid candidate for photovoltaic cells. The currently used window layer for the solar cell Cu(In,Ga)S2 is our interest point in this work. For this purpose, we have performed a first-principles study of structural, electronic and optical properties for both delafossite transparent conductive oxides Cu (In, Ga)O2 and absorbers films Cu(In,Ga)S2. The calculations have been carried out within the local density functional (LDA) and generalized gradient approximations (GGA) combined with the hubbard potential using norm-conserving pseudopotentials and a plane-wave basis with ABINIT code. We have found the energy gap is :1.6, 2.53, 3.6, 3.8 eV for CuInS2, CuGaS2, CuInO2 and CuGaO2 respectively. The results are in good agreement with experimental results.

Keywords: ABINIT code, DFT, electronic and optical properties, solar-cell absorbers, delafossite transparent conductive oxides

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Authors: Di Han, Lingfeng Li

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Selection of low-temperature separation dehydration and dehydrochlorination process applicable to skid design, using Hysys software to simulate the low-temperature separation dehydration and dehydrochlorination process under different refrigeration modes, focusing on comparing the refrigeration effect of different refrigeration modes, the condensation amount of hydrocarbon liquids and alcoholic wastewater, as well as the adaptability of the process, and determining the low-temperature separation process applicable to the natural gas dehydration and dehydrochlorination skid into the design of skid; and finally, to carry out the CNG recycling process calculations of the processed qualified natural gas and to determine the dehydration scheme and the key parameters of the compression process.

Keywords: skidding, dehydration and dehydrochlorination, cryogenic separation process, CNG recovery process calculations

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Authors: H. Emari, Z. Emari

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The main objective of this research was to determine the dimensions of service quality in the banking industry of Iran. For this purpose, the study empirically examined the European perspective suggesting that service quality consists of three dimensions, technical, functional and image. This research is an applied research and its strategy is casual strategy. A standard questionnaire was used for collecting the data. 287 customers of Melli Bank of Northwest were selected through cluster sampling and were studied. The results from a banking service sample revealed that the overall service quality is influenced more by a consumer’s perception of technical quality than functional quality. Accordingly, the Gronroos model is a more appropriate representation of service quality than the American perspective with its limited concentration on the dimension of functional quality in the banking industry of Iran. So, knowing the key dimensions of the quality of services in this industry and planning for their improvement can increase the satisfaction of customers and productivity of this industry.

Keywords: technical quality, functional quality, banking, image, mediating role

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Authors: Olakunle M. Makanjuola, Adebola Ajayi

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Effect of the dehydrated method on proximate, functional and mineral properties of corn starch was evaluated. The study was carried and to determine the proximate, functional and mineral properties of corn starch produced using three different drying methods namely (sun) (oven) and (cabinet) drying methods. The corn starch was obtained by cleaning, steeping, milling, sieving, dewatering and drying corn starch was evaluated for proximate composition, functional properties, and mineral properties to determine the nutritional properties, moisture, crude protein, crude fat, ash, and carbohydrate were in the range of 9.35 to 12.16, 6.5 to 10.78 1.08 to 2.5, 1.08 to 2.5, 4.0 to 5.2, 69.58 to 75.8% respectively. Bulk density range between 0.610g/dm3 to 0.718 g/dm3, water, and oil absorption capacities range between 116.5 to 117.25 and 113.8 to 117.25 ml/g respectively. Swelling powder had value varying from 1.401 to 1.544g/g respectively. The results indicate that the cabinet method had the best result item of the quality attribute.

Keywords: starch flour, maize, dehydration, cabinet dryer

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Authors: M. Ziółkowska, J. T. Duda, J. Milewska-Duda

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This paper describes an approach to the adsorption phenomena modeling aimed at specifying the adsorption mechanisms on localized or nonlocalized adsorbent sites, when applied to the nanocarbons. The concept comes from the fundamental thermodynamic description of adsorption equilibrium and is based on numerical calculations of the hydrogen adsorbed particles volume on the surface of selected nanocarbons: single-walled nanotube and nanocone. This approach enables to obtain information on adsorption mechanism and then as a consequence to take appropriate mathematical adsorption model, thus allowing for a more reliable identification of the material porous structure. Theoretical basis of the approach is discussed and newly derived results of the numerical calculations are presented for the selected nanocarbons.

Keywords: adsorption, mathematical modeling, nanocarbons, numerical analysis

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Authors: Hasnizan Aksah, Adi Irfan Che Ani

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Refurbished historic government buildings should perform as intended to support the organization’s goals that enhance occupant satisfaction. However, these buildings may have issues associated with functional performance evaluation. The aim of this study is to develop a Post Occupancy Evaluation (POE) sustainability assessment tool for functional performance evaluation of refurbished historic government buildings. Developing an assessment tool requires a strategic methodology for a logical and cohesive tool that incorporating relevant theories and practical experiences. In this study, mixed method approaches use to collect all necessary data to achieve the objectives of this study. The design of sampling involves are interviews and survey questionnaires to relevant professionals in order to evaluate the criteria and problem encircled in functional performance evaluation. Then, the involvement of expert panels is required in establishing the assessment tool. During the process of investigation on the functional performance criteria, it was discovered that is seen to be critical in aspects of comfort, safety, and services. The proposed assessment tool has a significant role in providing opportunities for the improvement of building performance especially on functional performance for the future historic government building refurbishment project. It is hoped that the tool developed from this study will give benefits to related professionals, public agencies, local municipality, and relevant interested parties in historic building management.

Keywords: refurbished historic government buildings, functional performance, Post Occupancy Evaluation, sustainability

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Authors: K. M. Etmimi, A. A. Sghayer, A. M. Gsiea, A. M. Abutruma

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Relatively few chemical species can be incorporated into diamond during CVD growth, and until recently the uptake of oxygen was thought to be low perhaps as a consequence of a short surface residence time. Within the literature, there is speculation regarding spectroscopic evidence for O in diamond, but no direct evidence. For example, the N3 and OK1 EPR centres have been tentatively assigned models made up from complexes of substitutional N and substitutional oxygen. In this study, we report density-functional calculations regarding the stability, electronic structures, geometry and hyperfine interaction of substitutional oxygen in diamond and show that the C2v, S=1 configuration very slightly lower in energy than the other configurations (C3v, Td, and C2v with S=0). The electronic structure of O in diamond generally gives rise to two defect-related energy states in the band gap one a non-degenerate a1 state lying near the middle of the energy gap and the other a threefold-degenerate t2 state located close to the conduction band edges. The anti-bonding a1 and t2 states will be occupied by one to three electrons for O+, O and O− respectively.

Keywords: DFT, oxygen, diamond, hyperfine

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Authors: Rasha Al-Saedi, Anthony Meijer

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The progress of new porous materials has increased rapidly over the past decade for use in applications such as catalysis, gas storage and removal of environmentally unfriendly species due to their high surface area and high thermal stability. In this work, a theoretical study of the zirconium-based metal organic framework (MOFs) were examined in order to determine their potential for gas adsorption of various guest molecules: CO2, N2, CH4 and H2. The zirconium cluster consists of an inner Zr6O4(OH)4 core in which the triangular faces of the Zr6- octahedron are alternatively capped by O and OH groups which bound to nine formate groups and three benzoate groups linkers. General formula is [Zr(μ-O)4(μ-OH)4(HCOO)9((phyO2C)3X))] where X= CH2OH, CH2NH2, CH2CONH2, n(NH2); (n = 1-3). Three types of adsorption sites on the Zr metal center have been studied, named according to capped chemical groups as the ‘−O site’; the H of (μ-OH) site removed and added to (μ-O) site, ‘–OH site’; (μ-OH) site removed, the ‘void site’ where H2O molecule removed; (μ-OH) from one site and H from other (μ-OH) site, in addition to no defect versions. A series of investigations have been performed aiming to address this important issue. First, density functional theory DFT-B3LYP method with 6-311G(d,p) basis set was employed using Gaussian 09 package in order to evaluate the gas adsorption performance of missing-linker defects in zirconium cluster. Next, study the gas adsorption behaviour on different functionalised zirconium clusters. Those functional groups as mentioned above include: amines, alcohol, amide, in comparison with non-substitution clusters. Then, dispersion-corrected density functional theory (DFT-D) calculations were performed to further understand the enhanced gas binding on zirconium clusters. Finally, study the water effect on CO2 and N2 adsorption. The small functionalized Zr clusters were found to result in good CO2 adsorption over N2, CH4, and H2 due to the quadrupole moment of CO2 while N2, CH4 and H2 weakly polar or non-polar. The adsorption efficiency was determined using the dispersion method where the adsorption binding improved as most of the interactions, for example, van der Waals interactions are missing with the conventional DFT method. The calculated gas binding strengths on the no defect site are higher than those on the −O site, −OH site and the void site, this difference is especially notable for CO2. It has been stated that the enhanced affinity of CO2 of no defect versions is most likely due to the electrostatic interactions between the negatively charged O of CO2 and the positively charged H of (μ-OH) metal site. The uptake of the gas molecule does not enhance in presence of water as the latter binds to Zr clusters more strongly than gas species which attributed to the competition on adsorption sites.

Keywords: density functional theory, gas adsorption, metal- organic frameworks, molecular simulation, porous materials, theoretical chemistry

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Authors: N. Zandi, M. Sitarz, J. Jastrzebski, M. Vagheian, J. Choinski, A. Stolarz, A. Trzcinska

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¹³⁵La with the half-life of 19.5 h can be considered as a good candidate for Auger therapy. ¹³⁵La decays almost 100% by electron capture to the stable ¹³⁵Ba. In this study, all important possible reactions leading to ¹³⁵La production are investigated in details, and the corresponding theoretical yield for each reaction using the Monte-Carlo method (MCNPX code) are presented. Among them, the best reaction based on the cost-effectiveness and production yield regarding Poland facilities equipped with medical cyclotron has been selected. ¹³⁵La is produced using 16.5 MeV proton beam of general electric PET trace cyclotron through the ¹³⁵Ba(p,n)¹³⁵La reaction. Moreover, for a consistent facilitating comparison between the theoretical calculations and the experimental measurements, the beam current and also the proton beam energy is measured experimentally. Then, the obtained proton energy is considered as the entrance energy for the theoretical calculations. The production yield finally is measured and compared with the results obtained using the MCNPX code. The results show the experimental measurement and the theoretical calculations are in good agreement.

Keywords: efficient ¹³⁵La production, proton cyclotron energy measurement, MCNPX code, theoretical and experimental production yield

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Authors: Kadda Amara, Mohammed Elkeurti, Mostefa Zemouli, Yassine Benallou

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In this work, we present a study of the structural, elastic and electronic properties of the cubic antiperovskites XNMg3 (X=P, As, Sb and Bi) using the full-potential augmented plane wave plus local orbital (FP-LAPW+lo) within the Generalized Gradient Approximation based on PBEsol, Perdew 2008 functional. We determined the lattice parameters, the bulk modulus B and their pressure derivative B'. In addition, the elastic properties such as elastic constants (C11, C12 and C44), the shear modulus G, the Young modulus E, the Poisson's ratio ν and the B/G ratio are also given. For the band structure, density of states and charge density the exchange and correlation effects were treated by the Tran-Blaha modified Becke-Johnson potential to prevent the shortcoming of the underestimation of the energy gaps in both LDA and GGA approximations. The obtained results are compared to available experimental data and to other theoretical calculations.

Keywords: XNMg3 compounds, GGA-PBEsol, TB-mBJ, elastic properties, electronic properties

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Authors: Nanxi Miao, Junjie Wang

Abstract:

The discovery of 2D materials with distinct compositions and properties has been a research aim since the report of graphene. One of the latest members of the 2D material family is MXene, which is produced from the topochemical deintercalation of the A layer from a laminate MAX phase. Recently, analogous 2D MBenes (transitional metal borides) have been predicted by theoretical calculations as excellent alternatives in applications such as metal-ion batteries, magnetic devices, and catalysts. However, the practical applications of two-dimensional (2D) transition-metal borides (MBenes) have been severely hindered by the lack of accessible MBenes because of the difficulties in the selective etching of traditional ternary MAB phases with orthorhombic symmetry (ort-MAB). Here, we discover a family of ternary hexagonal MAB (h-MAB) phases and 2D hexagonal MBenes (h-MBenes) by ab initio predictions and experiments. Calculations suggest that the ternary h-MAB phases are more suitable precursors for MBenes than the ort-MAB phases. Based on the prediction, we report the experimental synthesis of h-MBene HfBO by selective removal of in from h-MAB Hf2InB2. The synthesized 2D HfBO delivered a specific capacity of 420 mAh g-1 as an anode material in lithium-ion batteries, demonstrating the potential for energy-storage applications. The discovery of this h-MBene HfBO added a new member to the growing family of 2D materials and provided opportunities for a wide range of novel applications.

Keywords: 2D materials, DFT calculations, high-throughput screening, lithium-ion batteries

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