Search results for: pharmaceutical calculations

Authors: Samir Hmaimou, Marouane Ait Lahcen, Mohamed Adardour, Mohamed Maatallah, Abdesselam Baouid

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The stereoisomers (E)-2,2-dimethyl-4-(4-subsitutedstyryl)-2,3-dihydro-1H-[1,5]-benzodiazepine 3(a-d) were synthesized via the condensation reaction of 2,2,3 4-trimethyl-2,3-dihydro-1H-1,5-benzodiazepine (BZD) 1 with the benzaldehyde derivatives 2(a-d) in polar protic solvent as ethanol. The chemical structure of the prepared products was confirmed by NMR (¹H and ¹³C), HRMS, and X-ray analysis of the crystal structure 3d. The condensation reaction was examined using DFT calculations at the theoretical level of B3LYP/6-311G(d,p). Frontier molecular orbital analysis shows that the most favorable interaction is between the HOMO of BZD 1 and the LUMO of 2(a-d). On the other hand, the calculation of the global reactivity indices (softness, hardness, and chemical potential) confirmed that benzodiazepine BDZ 1 act as a nucleophile, whereas the aldehyde derivatives 2(a-d) play the role of electrophile. Furthermore, we identified each reagent's reactive sites by the measurement of the reactivity indices to explain the experimentally observed regioselectivity, using Fukui local reactivity descriptors. A one-step mechanism reaction and order 2 water elimination were investigated. We also looked at how the electron-withdrawing groups (EWG) of various aldehydes affected the reaction's mechanism and the stability of products 3(a-d).

Keywords: benzodiazepine, DFT calculations, crystal structure, regioselective, condensation Reaction

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Authors: A. Chellil, A. Nour, S. Lecheb, H. Mechakra, A. Bouderba, H. Kebir

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In this paper, the dynamic response for the instability of a composite rotor is presented, under dynamic loading response in the harmonic analysis condition. The analysis of the stress which operates the rotor is done. Calculations of different energies and the virtual work of the aerodynamic loads from the rotor blade is developed. The use of the composite material for the rotor, offers a good stability. Numerical calculations on the model develop of three dimensions prove that the damage effect has a negative effect on the stability of the rotor. The study of the composite rotor in transient system allowed to determine the vibratory responses due to various excitations.

Keywords: rotor, composite, damage, finite element, numerical

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Authors: Shilpi Tyagi, D. K. Nauriyal

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This study investigates the firm level determinants of profitability of Indian drug and pharmaceutical industry. The study uses inflation adjusted panel data for a period 2000-2013 and applies OLS regression model with Driscoll-Kraay standard errors. It has been found that export intensity, A&M intensity, firm’s market power and stronger patent regime dummy have exercised positive influence on profitability. The negative and statistically significant influence of R&D intensity and raw material import intensity points to the need for firms to adopt suitable investment strategies. The study suggests that firms are required to pay far more attention to optimize their operating expenditures, advertisement and marketing expenditures and improve their export orientation, as part of the long term strategy.

Keywords: Indian pharmaceutical industry, profits, TRIPS, performance

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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: Y. Benallou, K. Amara, O. Arbouche

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In this paper, we report a density functional study of the structural, electronic and elastic properties of the ordered phases of SrxPb1-xS ternary semiconductor alloys namely rocksalt compounds: PbS and SrS and the rocksalt-based compounds: SrPb3S4, SrPbS2, and Sr3PbS4. These First-principles calculations have been performed using the full potential linearized augmented plane wave method (FP-LAPW) within the Generalized Gradient Approximation developed by Perdew–Burke–Ernzerhor for solids (PBEsol). The calculated structural parameters like the lattice parameters, the bulk modulus B and their pressure derivative B' are in reasonable agreement with the available experimental and theoretical data. 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 electronic properties calculations, the exchange and correlation effects were treated by the Tran-Blaha modified Becke-Johnson (TB-mBJ) 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: SrxPb1-xS, GGA-PBEsol+TB-MBJ, density functional, Perdew–Burke–Ernzerhor, FP-LAPW

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Authors: Muhammad Danyal Khan

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The standards of patentability are drawing a great impact upon medicine industry of Pakistan which is indirectly troubling the right to health of ordinary citizen. Globalization of intellectual property laws is directly impacting access to medicine for population in Pakistan. Pakistan has enacted Patent Ordinance 2000 to develop the standards of Patent laws in consonance with international commitments. Moreover, Pakistan is signatory to UN Millennium Development Goals (2000-2015), and three of them directly put stress upon the health standards. This article will provide a critical brief about implications of TRIPS Agreement on standards of health in Pakistan and will also propose a futuristic approach for the pharmaceutical industry. This paper will define the paradox of globalization and national preparedness on pharmaceutical patents utilizing industry statistics and case laws from Pakistan. Moreover, this work will contribute towards debate on access to medicine at legislative and interpretative levels that will further help development of equilibrium between pharmaceutical patents and right to health.

Keywords: TRIPS (Trade Related Intellectual Property Rights), patents, compulsory licensing, patent, lifesaving drugs, WTO, infringement

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Authors: Stephan Koehler, Thomas Friedli

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Performance measurement has evolved over time from a unidimensional short-term efficiency focused approach into a balanced multidimensional approach. Today, integrated performance measurement frameworks are often used to avoid local optimization and to encourage continuous improvement of an organization. In literature, the multidimensional characteristic of performance measurement is often described by competitive priorities. At the same time, on the highest abstraction level an effectiveness and efficiency dimension of performance measurement can be distinguished. This paper aims at a better understanding of the composition of effectiveness and efficiency and their relation in pharmaceutical quality control labs. The research comprises a lab-specific operationalization of effectiveness and efficiency and examines how the two dimensions are interlinked. The basis for the analysis represents a database of the University of St. Gallen including a divers set of 40 different pharmaceutical quality control labs. The research provides empirical evidence that labs with a high effectiveness also accompany a high efficiency. Lab effectiveness explains 29.5 % of the variance in lab efficiency. In addition, labs with an above median operational excellence performance have a statistically significantly higher lab effectiveness and lab efficiency compared to the below median performing labs.

Keywords: empirical study, operational excellence, performance measurement, pharmaceutical quality control lab

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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: A. Albar, U. Schwingenschlogel

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Device applications of transparent conducting oxides require a thorough understanding of the physical and chemical properties of the involved interfaces. We use ab-initio calculations within density functional theory to investigate the electronic states at the SnO/SnO2 hetero-interface. Tin dioxide and monoxide are transparent materials with high n-type and p-type mobilities, respectively. This work aims at exploring the modifications of the electronic states, in particular the charge transfer, in the vicinity of the hetero-interface. The (110) interface is modeled by a super-cell approach in order to minimize the mismatch between the lattice parameters of the two compounds. We discuss the electronic density of states as a function of the distance to the interface.

Keywords: density of states, ab-initio calculations, interface states, charge transfer

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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: Ilham Benali, Nasser Hajji, Nawfal Acha

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Given the fact that the pharmaceutical industry is a commonly studied sector in the context of innovation, the majority of innovation research is devoted to the developed markets known by high research and development (R&D) assets and intensive innovation. In contrast, in developing countries where R&D assets are very low, there is relatively little research to mention in the area of pharmaceutical sector innovation, characterized mainly by two principal elements which are the presence of foreign-owned firms and licensed manufacturing agreements between local firms and multinationals. With the scarcity of research in this field, this paper attempts to study the effect of these two elements on the firms’ innovation tendencies. Other traditional factors that influence innovation, which are the age and the size of the firm, the R&D activities and the market structure, revealed in the literature review, will be included in the study in order to try to make this work more exhaustive. The study starts by examining innovation tendency in pharmaceutical firms located in developing countries before analyzing the effect of foreign-owned firms and licensed manufacturing agreements between local firms and multinationals on technological, organizational and marketing innovation. Based on the related work and on the theoretical framework developed, there is a probability that foreign-owned firms and licensed manufacturing agreements between local firms and multinationals have a negative influence on technological innovation. The opposite effect is possible in the case of organizational and marketing innovation.

Keywords: developing countries, foreign owned firms, innovation, licensed manufacturing agreements, pharmaceutical industry

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Authors: Jing (Claire) LI

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The topic of corporate social responsibility (CSR) is significant for pharmaceutical companies in China at this current stage. This is because, as a rapid growth industry in China in recent years, the pharmaceutical industry in China has been undergone continuous and terrible incidents relating to CSR. However, there is limited research and practice of CSR in Chinese pharmaceutical companies. Also, there is an urgent call for more research in an international context to understand the implications of corporate life cycle on CSR performance. To respond to the research need and research call, this study examines the relationship between corporate life cycle and CSR performance of Chinese listed companies in pharmaceutical industry. This research studies Chinese listed companies in pharmaceutical industry for the period of 2010-2017, where the data is available in database. Following the literature, this study divides CSR performance with regards to CSR dimensions, including shareholders, creditors, employees, customers, suppliers, the government, and the society. This study uses CSR scores of HEXUN database and financial measures of these CSR dimensions to measure the CSR performance. This study performed regression analysis to examine the relationship between corporate life cycle stages and CSR performance with regards to CSR dimensions for pharmaceutical listed companies in China. Using cash flow pattern as proxy of corporate life cycle to classify corporate life cycle stages, this study found that most (least) pharmaceutical companies in China are in maturity (decline) stage. This study found that CSR performance for most dimensions are highest (lowest) in maturity (decline) stage as well. Among these CSR dimensions, performing responsibilities for shareholder is the most important among all CSR responsibilities for pharmaceutical companies. This study is the first to provide important empirical evidence from Chinese pharmaceutical industry on the association between life cycle and CSR performance, supporting that corporate life cycle is a key factor in CSR performance. The study expands corporate life cycle and CSR literatures and has both empirical and theoretical contributions to the literature. From perspective of empirical contributions, the findings contribute to the argument that whether there is a relationship between CSR performance and various corporate life cycle stages in the literature. This study also provides empirical evidence that companies in different corporate life cycles have difference in CSR performance. From perspective of theoretical contributions, this study relates CSR and stakeholders to corporate life cycle stages and complements the corporate life cycle and CSR literature. This study has important implications for managers and policy makers. First, the results will be helpful for managers to have an understanding in the essence of CSR, and their company’s current and future CSR focus over corporate life cycle. This study provides a reference for their actions and may help them make more wise resources allocation decisions of CSR investment. Second, policy makers (in the government, stock exchanges, and securities commission) may consider corporate life cycle as an important factor in formulating future regulations for companies. Future research can explore the "process-based" differences in CSR performance and more industries.

Keywords: China, corporate life cycle, corporate social responsibility, pharmaceutical industry

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Authors: Farzad Khajavi

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Recognition of the interaction between active pharmaceutical ingredients (API) and excipients is a pivotal factor in the development of all pharmaceutical dosage forms. By predicting the interaction between API and excipients, we will be able to prevent the advent of impurities or at least lessen their amount. In this study, we used principle component analysis (PCA) to predict the interaction between Gliclazide as a secondary amine with Lactose in pharmaceutical solid dosage forms. The infrared spectra of binary mixtures of Gliclazide with Lactose at different mole ratios were recorded, and the obtained matrix was analyzed with PCA. By plotting score columns of the analyzed matrix, the incompatibility between Gliclazide and Lactose was observed. This incompatibility was seen experimentally. We observed the appearance of the impurity originated from the Maillard reaction between Gliclazide and Lactose at the chromatogram of the manufactured tablets in room temperature and under accelerated stability conditions. This impurity increases at the stability months. By changing Lactose to Mannitol and using Calcium Dibasic Phosphate in the tablet formulation, the amount of the impurity decreased and was in the acceptance range defined by British pharmacopeia for Gliclazide Tablets. This method is a fast and simple way to predict the existence of incompatibility between excipients and active pharmaceutical ingredients.

Keywords: PCA, gliclazide, impurity, infrared spectroscopy, interaction

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Authors: Fatemeh Safdari, Amirnaser Shamkhali, Gholamabbas Parsafar

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Carbon nanostructures are of great importance in academic research and industry, which can be mentioned to chemical sensors, catalytic processes, pharmaceutical and environmental issues. Common point in all of these applications is the occurrence of adsorption of molecules on these structures. Important carbon nanostructures in this case are mainly nanotubes and graphene. To modify pure graphene, recently, many experimental and theoretical studies have carried out to investigate of metal adsorption on graphene. In this work, the adsorption of CO molecules on pure graphene and on metal adatom on graphene surface has been simulated based on density functional theory (DFT). All calculations were performed by PBE functional and Troullier-Martins pseudopotentials. Density of states (DOS) for graphene-CO, graphen and CO around the Fermi energy has been moved and very small mixing occured which implies the physisorption of CO on the bare graphen surface. While, the results have showed that CO adsorption on transition-metal adatom on graphene surface is chemisorption.

Keywords: adsorption, density functional theory, graphene, metal adatom

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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: J. Satya Eswari, Ch. Venkateswarlu

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The formulation of a commercial pharmaceutical product involves several composition factors and response characteristics. When the formulation requires to satisfy multiple response characteristics which are conflicting, an optimal solution requires the need for an efficient multiobjective optimization technique. In this work, a regression is combined with a non-dominated sorting differential evolution (NSDE) involving Naïve & Slow and ε constraint techniques to derive different multiobjective optimization strategies, which are then evaluated by means of a trapidil pharmaceutical formulation. The analysis of the results show the effectiveness of the strategy that combines the regression model and NSDE with the integration of both Naïve & Slow and ε constraint techniques for Pareto optimization of trapidil formulation. With this strategy, the optimal formulation at pH=6.8 is obtained with the decision variables of micro crystalline cellulose, hydroxypropyl methylcellulose and compression pressure. The corresponding response characteristics of rate constant and release order are also noted down. The comparison of these results with the experimental data and with those of other multiple regression model based multiobjective evolutionary optimization strategies signify the better performance for optimal trapidil formulation.

Keywords: pharmaceutical formulation, multiple regression model, response surface method, radial basis function network, differential evolution, multiobjective optimization

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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: G. P. Abdel Rahim, M. María Guadalupe Moreno Armenta, Jairo Arbey Rodriguez

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We investigated the structure and electronic properties of the compound Mg1-xBixO with varying concentrations of 0, ¼, ½, and ¾ x bismuth in the the NaCl (rock-salt) and WZ (wurtzite) phases. The calculations were performed using the first-principles pseudo-potential method within the framework of spin density functional theory (DFT). Our calculations predict that for Bi concentrations greater than ~70%, the WZ structure is more favorable than the NaCl one and that for x = 0 (pure MgO), x = 0.25 and x = 0.50 of Bi concentration the NaCl structure is more favorable than the WZ one. For x = 0.75 of Bi, a transition from wurtzite towards NaCl is possible, when the pressure is about 22 GPa. Also It has been observed the crystal lattice constant closely follows Vegard’s law, that the bulk modulus and the cohesion energy decrease with the concentration x of Bi.

Keywords: DFT, Mg1-xBixO, pseudo-potential, rock-salt, wurtzite

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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: Gule Teri

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The effective validation of analytical methods forms a crucial component of pharmaceutical manufacturing. However, traditional validation techniques can occasionally fail to fully account for inherent variations within datasets, which may result in inconsistent outcomes. This deficiency in validation accuracy is particularly noticeable when quantifying low concentrations of active pharmaceutical ingredients (APIs), excipients, or impurities, introducing a risk to the reliability of the results and, subsequently, the safety and effectiveness of the pharmaceutical products. In response to this challenge, we introduce an enhanced, tolerance-based Design of Experiments (DoE) approach for the validation of analytical methods. This approach distinctly measures variability with reference to tolerance or design margins, enhancing the precision and trustworthiness of the results. This method provides a systematic, statistically grounded validation technique that improves the truthfulness of results. It offers an essential tool for industry professionals aiming to guarantee the accuracy of their measurements, particularly for low-concentration components. By incorporating this innovative method, pharmaceutical manufacturers can substantially advance their validation processes, subsequently improving the overall quality and safety of their products. This paper delves deeper into the development, application, and advantages of this tolerance-based DoE approach and demonstrates its effectiveness using High-Performance Liquid Chromatography (HPLC) data for verification. This paper also discusses the potential implications and future applications of this method in enhancing pharmaceutical manufacturing practices and outcomes.

Keywords: tolerance-based design, design of experiments, analytical method validation, quality control, biopharmaceutical manufacturing

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Authors: J. Prathap Kumar, G. Vaitheeswaran

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The present study investigates the role of ammonium and potassium ion in the electronic, bonding and optical properties of dinitramide salts due to their stability and non-toxic nature. A detailed analysis of bonding between NH₄ and K with dinitramide, optical transitions from the valence band to the conduction band, absorption spectra, refractive indices, reflectivity, loss function are reported. These materials are well known as oxidizers in solid rocket propellants. In the present work, we use full potential linear augmented plane wave (FP-LAPW) method which is implemented in the Wien2k package within the framework of density functional theory. The standard DFT functional local density approximation (LDA) and generalized gradient approximation (GGA) always underestimate the band gap by 30-40% due to the lack of derivative discontinuities of the exchange-correlation potential with respect to an occupation number. In order to get reliable results, one must use hybrid functional (HSE-PBE), GW calculations and Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. It is very well known that hybrid functionals GW calculations are very expensive, the later methods are computationally cheap. The new developed TB-mBJ functionals use information kinetic energy density along with the charge density employed in DFT. The TB-mBJ functionals cannot be used for total energy calculations but instead yield very much improved band gap. The obtained electronic band gap at gamma point for both the ammonium dinitramide and potassium dinitramide are found to be 2.78 eV and 3.014 eV with GGA functional, respectively. After the inclusion of TB-mBJ, the band gap improved by 4.162 eV for potassium dinitramide and 4.378 eV for ammonium dinitramide. The nature of the band gap is direct in ADN and indirect in KDN. The optical constants such as dielectric constant, absorption, and refractive indices, birefringence values are presented. Overall as there are no experimental studies we present the improved band gap with TB-mBJ functional following with optical properties.

Keywords: ammonium dinitramide, potassium dinitramide, DFT, propellants

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Authors: Nanxi Miao, Junjie Wang

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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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Authors: Paul Stonaha, Mariia Romashchenko, Xaio Xu

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Magnetic shape memory alloys (MSMAs) are promising technological materials for a range of fields, from biomaterials to energy harvesting. We have performed inelastic neutron scattering on two powder samples of cobalt-based high-entropy MSMAs across a range of temperatures in an effort to compare calculations of thermodynamic properties (entropy, specific heat, etc.) to the measured ones. The measurements were correct for multiphonon scattering and multiple scattering contributions. We present herein the neutron-weighted vibrational density of states. Future work will utilize DFT calculations of the disordered lattice to correct for the neutron weighting and retrieve the true thermodynamical properties.

Keywords: neutron scattering, vibrational dynamics, computational physics, material science

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Authors: Konrad Pietrykowski, Michał Gęca, Michał Bialy

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The paper presents the results of the crankshaft strength simulation. The crankshaft was taken from the opposed piston engine. Calculations were made using finite element method (FEM) in Abaqus software. This program allows to perform strength tests of individual machine parts as well as their assemblies. The crankshaft that was used in the calculations will be used in the two-stroke aviation research aircraft engine. The assumptions for the calculations were obtained from the AVL Boost software, from one-dimensional engine cycle model and from the multibody model using the method developed in the MSC Adams software. The research engine will be equipped with 3 combustion chambers and two crankshafts. In order to shorten the calculation time, only one crankcase analysis was performed. The cut of the shaft has been selected with the greatest forces resulting from the engine operation. Calculations were made for two cases. For maximum piston force when maximum bending load occurs and for the maximum torque. Cast iron material was adopted. For this material, Poisson's number, density, and Young's modulus were determined. The computational grid contained of 1,977,473 Tet elements. This type of elements was chosen because of the complex design of the crankshaft. Results are presented in the form of stress distributions maps and displacements on the surface and inside the geometry of the shaft. The results show the places of tension stresses, however, no stresses are exceeded at any place. The shaft can thus be applied to the engine in its present form. Acknowledgement: This work has been realized in the cooperation with The Construction Office of WSK 'PZL-KALISZ’ S.A. and is part of Grant Agreement No. POIR.01.02.00-00-0002/15 financed by the Polish National Centre for Research and Development.

Keywords: aircraft diesel engine, crankshaft, finite element method, two-stroke engine

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Authors: Rakesh Bhatia

Abstract:

Students often face significant challenges in understanding and applying trigonometric identities, primarily due to the overwhelming need to memorize numerous formulas. This often leads to confusion, frustration, and difficulty in effectively using these formulas across diverse types of problems. Traditional methods of learning trigonometry demand considerable time and effort, which can further hinder comprehension and application. Vedic Mathematics offers an innovative and simplified approach to overcoming these challenges. This paper explores how Baudhayan Numbers, can be used to derive trigonometric identities and simplify calculations related to height and distance. Unlike conventional approaches, this method minimizes the need for extensive paper-based calculations, promoting a conceptual understanding. Using Vedic Mathematics Sutras such as Anurupyena and Vilokanam, this approach enables the derivation of over 100 trigonometric identities through a single, unified approach. The simplicity and efficiency of this technique not only make learning trigonometry more accessible but also foster computational thinking. Beyond academics, the practical applications of this method extend to engineering fields such as bridge design and construction, where precise trigonometric calculations are critical. This exploration underscores the potential of Vedic Mathematics to revolutionize the learning and application of trigonometry by offering a streamlined, intuitive, and versatile framework.

Keywords: baudhayan numbers, anurupyena, vilokanam, sutras

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Authors: Zahra Sadeghian

Abstract:

This paper reports on the geometrical parameters optimized of the stationary point for the 2,3-Bis(furan-2-yl)pyrazino[2,3-f][1,10]phenanthroline. The calculations are performed using density functional theory (DFT) method at the B3LYP/LanL2DZ level. We determined bond lengths and bond angles values for the compound and calculate the amount of bond hybridization according to the natural bond orbital theory (NBO) too. The energy of frontier orbital (HOMO and LUMO) are computed. In addition, calculated data are accurately compared with the experimental result. This comparison show that the our theoretical data are in reasonable agreement with the experimental values.

Keywords: 2, 3-Bis(furan-2-yl)pyrazino[2, 3-f][1, 10]phenanthroline, density functional theory, theorical calculations, LanL2DZ level, B3LYP level

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