Search results for: pharmaceutical calculations

Authors: K. K. Riabchenko, T. V Rybitskaya, A. A. Starostenko

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Sper Charm-Tau Factory is a double ring e+e- collider to be operated in the center-of-mass energy range from 2 to 6 GeV, with a peak luminosity of about 1035 cm-2s-1 (Crab Waist collision) and with longitudinally polarized electrons at the IP (interaction point). One of the important elements of the cτ-factory is the superconducting two-aperture quadrupole of the final focus. It was decided to make a full-scale prototype quadrupole. The main objectives of our study included: 1) 3D modeling of the quadrupole in the Opera program, 2) Optimization of the geometry of the quadrupole lens, 3) Study of the influence of magnetic properties and geometry of a quadrupole on integral harmonics. In addition to this, the ways of producing unwanted harmonics have been studied. In the course of this work, a 3D model of a two-aperture iron superconducting quadrupole lens was created. A three-dimensional simulation of the magnetic field was performed, and the geometrical parameters of the lens were selected. Calculations helped to find sources of possible errors and methods for correcting unwanted harmonics. In addition to this, calculations show that there are no obstacles to the production of a prototype lens.

Keywords: super cτ-factory, final focus, twin aperture quadrupole lens, integral harmonics

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Authors: Maya Saade, Rafic Younes, Pascal Lafon

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This paper explores the transformative impact of smartphones on pedagogy and presents a smartphone application developed specifically for engineering problem-solving and educational purposes. The widespread availability and advanced capabilities of smartphones have revolutionized the way we interact with technology, including in education. The ubiquity of smartphones allows learners to access educational resources anytime and anywhere, promoting personalized and self-directed learning. The first part of this paper discusses the overall influence of smartphones on pedagogy, emphasizing their potential to improve learning experiences through mobile technology. In the context of engineering education, this paper focuses on the development of a dedicated smartphone application that serves as a powerful tool for both engineering problem-solving and education. The application features an intuitive and user-friendly interface, allowing engineering students and professionals to perform complex calculations and analyses on their smartphones. The smartphone application primarily focuses on beam calculations and serves as a comprehensive beam calculator tailored to engineering education. It caters to various engineering disciplines by offering interactive modules that allow students to learn key concepts through hands-on activities and simulations. With a primary emphasis on beam analysis, this application empowers users to perform calculations for statically determinate beams, statically indeterminate beams, and beam buckling phenomena. Furthermore, the app includes a comprehensive library of engineering formulas and reference materials, facilitating a deeper understanding and practical application of the fundamental principles in beam analysis. By offering a wide range of features specifically tailored for beam calculation, this application provides an invaluable tool for engineering students and professionals looking to enhance their understanding and proficiency in this crucial aspect of a structural engineer.

Keywords: mobile devices in education, solving engineering problems, smartphone application, engineering education

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Authors: H. Krarcha

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The structural, elastic, vibrational and thermal properties of AHfO3 compounds with the cubic perovskites structure have been investigated, by employing a first principles method, using the plane wave pseudo potential calculations (PP-PW), based on the density functional theory (DFT), within the local density approximation (LDA). The optimized lattice parameters, independent elastic constants (C11, C12 and C44), bulk modulus (B), compressibility (b), shear modulus (G), Young’s modulus (Y ), Poisson’s ratio (n), Lame´’s coefficients (m, l), as well as band structure, density of states and electron density distributions are obtained and analyzed in comparison with the available theoretical and experimental data. For the first time the numerical estimates of elastic parameters of the polycrystalline AHfO3 ceramics (in framework of the VoigteReusseHill approximation) are performed. The quasi-harmonic Debye model, by means of total energy versus volume calculations obtained with the FP-LAPW method, is applied to study the thermal and vibrational effects. Predicted temperature and pressure effects on the structural parameters, thermal expansions, heat capacities, and Debye temperatures are determined from the non-equilibrium Gibbs functions.

Keywords: Hafnium, elastic propreties, first principles calculation, perovskite

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Authors: Benallou Yassine, Amara Kadda, Bouazza Boubakar, Soudini Belabbes, Arbouche Omar, M. Zemouli

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The study of the pressure effect on the materials, their functionality and their properties is very important, insofar as it provides the opportunity to identify others applications such the optical properties in the alkaline earth chalcogenides, as like the SrS. Here we present the first-principles calculations which 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. The treatments of exchange and correlation effects were done by the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential for the electronic. The pressure effect on the electronic properties was visualized by calculating the variations of the gap as a function of pressure. The obtained results are compared to available experimental data and to other theoretical calculations

Keywords: SrS, GGA-PBEsol+TB-MBJ, density functional, Perdew–Burke–Ernzerhor, FP-LAPW, pressure effect

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Authors: Mercy Okezue, Kari Clase, Stephen Byrn, Paddy Shivanand

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Medicines regulatory authorities expect pharmaceutical companies and contract research organizations to seek ways to certify that their laboratory control measurements are reliable. Establishing and maintaining laboratory quality standards are essential in ensuring the accuracy of test results. ‘ISO/IEC 17025:2017’ and ‘WHO Good Practices for Pharmaceutical Quality Control Laboratories (GPPQCL)’ are two quality standards commonly employed in developing laboratory quality systems. A review was conducted on the two standards to elaborate on areas on convergence and divergence. The goal was to understand how differences in each standard's requirements may influence laboratories' choices as to which document is easier to adopt for quality systems. A qualitative review method compared similar items in the two standards while mapping out areas where there were specific differences in the requirements of the two documents. The review also provided a detailed description of the clauses and parts covering management and technical requirements in these laboratory standards. The review showed that both documents share requirements for over ten critical areas covering objectives, infrastructure, management systems, and laboratory processes. There were, however, differences in standard expectations where GPPQCL emphasizes system procedures for planning and future budgets that will ensure continuity. Conversely, ISO 17025 was more focused on the risk management approach to establish laboratory quality systems. Elements in the two documents form common standard requirements to assure the validity of laboratory test results that promote mutual recognition. The ISO standard currently has more global patronage than GPPQCL.

Keywords: ISO/IEC 17025:2017, laboratory standards, quality control, WHO GPPQCL

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Authors: Karkour Selma

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We conducted first principles full potential calculations using the Wien2k code to explore the structural, electronic, magnetic, and optical properties of SiNi₂O₄, a cubic normal spinel oxide. Our calculations, based on the GGA-PBEsol of the generalized gradient approximation, revealed several key findings. The spinel oxides exhibited a stable cubic structure in the ferromagnetic phase and showed 100% spin polarization. We determined the equilibrium lattice constant and internal parameter values. In terms of the electronic properties, we observed a direct bandgap of 2.68 eV for the spin-up configuration, while the spin-down configuration exhibited an indirect bandgap of 0.82 eV. Additionally, we calculated the total density of states and partial densities for each atom, finding a magnetic moment spin density of states of 8.0 μB per formula unit. The optical properties have been calculated. The real, Ԑ₁(ω) and the imaginary, Ԑ₂(ω) parts of the complex dielectric constants, refractivity, reflection and energy loss when light scattered from the material. The absorption region spanned from 1.5 eV to 14 eV, with significant intensity. The calculated results confirm the suitability of this material for optical and spintronic devices application.

Keywords: DFT, spintronic, GGA, spinel

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Authors: Radomir Perzina, Jaroslav Ramik

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The Analytic Hierarchy Process is frequently used approach for solving decision making problems. There exists wide range of software programs utilizing that approach. Their main disadvantage is that they are relatively expensive and missing intermediate calculations. This work introduces a Microsoft Excel add-in called DAME – Decision Analysis Module for Excel. Comparing to other computer programs DAME is free, can work with scenarios or multiple decision makers and displays intermediate calculations. Users can structure their decision models into three levels – scenarios/users, criteria and variants. Items on all levels can be evaluated either by weights or pair-wise comparisons. There are provided three different methods for the evaluation of the weights of criteria, the variants as well as the scenarios – Saaty’s Method, Geometric Mean Method and Fuller’s Triangle Method. Multiplicative and additive syntheses are supported. The proposed software package is demonstrated on couple of illustrating examples of real life decision problems.

Keywords: analytic hierarchy process, multi-criteria decision making, pair-wise comparisons, Microsoft Excel, scenarios

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Authors: Eng Toon Saw, Kun Liang Ang, Wei He, Xuecheng Dong, Seeram Ramakrishna

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Solvent recovery process is receiving utmost attention in recent year due to the scarcity of natural resource and consciousness of circular economy in chemical and pharmaceutical manufacturing process. Solvent dehydration process is one of the important process to recover and to purify the solvent for reuse. Due to the complexity of solvent waste or wastewater effluent produced in pharmaceutical industry resulting the wastewater treatment process become complicated, thus an alternative solution is to recover the valuable solvent in solvent waste. To treat solvent waste and to upgrade solvent purity, membrane pervaporation process is shown to be a promising technology due to the energy intensive and low footprint advantages. Ceramic membrane is adopted as solvent dehydration membrane owing to the chemical and thermal stability properties as compared to polymeric membrane. NaA zeolite membrane is generally used as solvent dehydration process because of its narrow and distinct pore size and high hydrophilicity. NaA zeolite membrane has been mainly applied in alcohol dehydration in fermentation process. At this stage, the membrane performance exhibits high separation factor with low flux using tubular ceramic membrane. Thus, defect free and ultrathin NaA membrane should be developed to increase water flux. Herein, we report a simple preparation protocol to prepare ultrathin NaA zeolite membrane supported on tubular ceramic membrane by controlling the seed size synthesis, seeding methods and conditions, ceramic substrate surface pore size selection and secondary growth conditions. The microstructure and morphology of NaA zeolite membrane will be examined and reported. Moreover, the membrane separation performance and stability will also be reported in isopropanol dehydration, ketone dehydration and ester dehydration particularly for the application in pharmaceutical industry.

Keywords: ceramic membrane, NaA zeolite, pharmaceutical industry, solvent recovery

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Authors: Miao Yang

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PPCPs (pharmaceutical and personal care products) in water, as an environmental pollutant, becomes an issue of increasing concern. Therefore, the techniques for degradation of PPCPs has been a hotspot in water pollution control field. Since there are several disadvantages for common degradation techniques of PPCPs, such as low degradation efficiency for certain PPCPs (ibuprofen and Carbamazepine) this proposal will adopt a combined technique by using CDs (carbon nanodots)/C₃N₄ composite and ultrasonic irradiation to mitigate or overcome these shortages. There is a significant scientific problem that the mechanism including PPCPs, major reactants, and interfacial active sites is not clear yet in the study of PPCPs degradation. This work aims to solve this problem by using both theoretical and experimental methodologies. Firstly, optimized parameters will be obtained by evaluating the kinetics and oxidation efficiency under different conditions. The competition between H₂O₂ and PPCPs with HO• will be elucidated, after which the degradation mechanism of PPCPs by the synergy of CDs/C₃N₄ composite and ultrasonic irradiation will be proposed. Finally, a sonolysis-adsorption-catalysis coupling mechanism will be established which is the theoretical basis and technical support for developing new efficient degradation techniques for PPCPs in the future.

Keywords: carbon nanodots/C₃N₄, pharmaceutical and personal care products, ultrasonic irradiation, hydroxyl radical, heterogeneous catalysis

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Authors: Bashar Al-Sabti, Jehad Harbali

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Background: Pyridine is a reactive base that might be used in preparing sitagliptin. International Agency for Research on Cancer classifies pyridine in group 2B; this classification means that pyridine is possibly carcinogenic to humans. Therefore, pyridine should be monitored at the allowed limit in sitagliptin pharmaceutical ingredients. Objective: The aim of this study was to develop a novel ultra high performance liquid chromatography mass spectrometry (UHPLC-MS) method to estimate the quantity of pyridine impurity in sitagliptin pharmaceutical ingredients. Methods: The separation was performed on C8 shim-pack (150 mm X 4.6 mm, 5 µm) in reversed phase mode using a mobile phase of water-methanol-acetonitrile containing 4 mM ammonium acetate in gradient mode. Pyridine was detected by mass spectrometer using selected ionization monitoring mode at m/z = 80. The flow rate of the method was 0.75 mL/min. Results: The method showed excellent sensitivity with a quantitation limit of 1.5 ppm of pyridine relative to sitagliptin. The linearity of the method was excellent at the range of 1.5-22.5 ppm with a correlation coefficient of 0.9996. Recoveries values were between 93.59-103.55%. Conclusions: The results showed good linearity, precision, accuracy, sensitivity, selectivity, and robustness. The studied method was applied to test three batches of sitagliptin raw materials. Highlights: This method is useful for monitoring pyridine in sitagliptin during its synthesis and testing sitagliptin raw materials before using them in the production of pharmaceutical products.

Keywords: genotoxic impurity, pyridine, sitagliptin, UHPLC -MS

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Authors: Fumihiko Isada, Yuriko Isada

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The aim of this research is to clarify the difference by industry segment or product characteristics as regards organisation management for an open innovation to raise R&D performance. In particular, the trait of the pharmaceutical industry is defined in comparison with IT component industry segment. In considering open innovation, both inter-organisational relation and the management in an organisation are important issues. As methodology, a questionnaire was conducted. In conclusion, suitable organisation management according to the difference in industry segment or product characteristics became clear.

Keywords: empirical study, industry segment, open innovation, product-development organisation pattern

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Authors: M. S. Mousavi-Daramoroudi, H. Yousefnia, S. Zolghadri, F. Abbasi-Davani

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Dosimetry is an indispensable and precious factor in patient treatment planning; to minimize the absorbed dose in vital tissues. In this study, In accordance with the proper characteristics of DOTATOC and ¹⁷⁷Lu, after preparing ¹⁷⁷Lu-DOTATOC at the optimal conditions for the first time in Iran, radionuclidic and radiochemical purity of the solution was investigated using an HPGe spectrometer and ITLC method, respectively. The biodistribution of the compound was assayed for treatment of adenocarcinoma breast cancer in bearing BALB/c mice. The results have demonstrated that ¹⁷⁷Lu-DOTATOC is a profitable selection for therapy of the tumors. Because of the vital role of internal dosimetry before and during therapy, the effort to improve the accuracy and rapidity of dosimetric calculations is necessary. For this reason, a new method was accomplished to calculate the absorbed dose through mixing between compartmental model, animal dosimetry and extrapolated data from animal to human and using MIRD method. Despite utilization of compartmental model based on the experimental data, it seems this approach may increase the accuracy of dosimetric data, confidently.

Keywords: ¹⁷⁷Lu-DOTATOC, biodistribution modeling, compartmental model, internal dosimetry

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Authors: Mateusz Mokrogulski, Piotr Śliwka

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The aim of this paper is the identification of periods of excessive credit growth in the Polish banking sector in years 2007-2014 using different methodologies. Due to the lack of precise guidance in CRD IV regarding methods of calculating the credit gap and related deviations from the long-term trends, a few filtering methods are applied, e.g. Hodrick-Prescott and Baxter-King. The solutions based on the switching model are also proposed. The next step represent computations of both the credit gap, and the counter cyclical capital buffer (CCB) rates on a quarterly basis. The calculations are carried out for the entire banking sector in Poland, as well as for its components (commercial and co-operative banks), and different types of loans. The calculations show vividly that in the analysed period there were the times of excessive credit growth. However, the results are different for the above mentioned sub-sectors. Of paramount importance here are mortgage loans, where the outcomes are distorted by high exchange rate fluctuations. The research on the CCB is now going to gain popularity as the buffer will soon become one of the tools of the macro prudential policy under CRD IV. Although the presented method is focused on the Polish banking sector, it can also be applied to other member states. Especially to the Central and Eastern European countries, that are usually characterized by smaller banking sectors compared to EU-15.

Keywords: countercyclical capital buffer, CRD IV, filtering methods, mortgage loans

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Authors: E. Esra Kasapbaşı, Büşra Yıldırım

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Weak oxidizing radicals, such as alkyl peroxyl derivatives, react with carotenoids through hydrogen atom transfer to form neutral carotenoid radicals. Using the DFT method, it has been observed that s-cis-β-carotene is more stable than all-transforms. In the context of this study, an attempt is made to explain the reaction mechanism of the isomers of β-carotene, which exhibits antioxidant properties, with n-pentyl peroxide, one of the alkyl peroxyl molecules, using the Density Functional Theory (DFT) method. The cis and transforms of β-carotene are used in the study to determine which form is more reactive. For this purpose, Natural Bond Orbital (NBO) charges of all optimized structures are calculated, and electron transfer is determined by examining electron transitions between Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO). Additionally, the radical character and reaction mechanism of β-carotene in a radical environment are attempted to be explained based on the calculations. The theoretical inclination of whether β-carotene in cis or transforms is more active in reaction is also discussed. All these calculations are performed in the gas phase using the Integral Equation Formalism Polarizable Continuum Model IEFPCM method with dichloromethane as the solvent.

Keywords: β-carotene, n-pentyl peroxyl radical, DFT, TD-DFT

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Authors: Sundaram Arulmozhiraja, Kanade Shimizu, Yuta Yamamoto, Satoshi Ichikawa, Maenaka Katsumi, Hiroaki Tokiwa

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Drug discovery is shifting from small molecule based drugs targeting local active site to middle molecules (MM) targeting large, flat, and groove-shaped binding sites, for example, protein-protein interface because at least half of all targets assumed to be involved in human disease have been classified as “difficult to drug” with traditional small molecules. Hence, MMs such as peptides, natural products, glycans, nucleic acids with various high potent bioactivities become important targets for drug discovery programs in the recent years as they could be used for ‘undruggable” intracellular targets. Cell membrane permeability is one of the key properties of pharmacodynamically active MM drug compounds and so evaluating this property for the potential MMs is crucial. Computational prediction for cell membrane permeability of molecules is very challenging; however, recent advancement in the molecular dynamics simulations help to solve this issue partially. It is expected that MMs with high membrane permeability will enable drug discovery research to expand its borders towards intracellular targets. Further to understand the chemistry behind the permeability of MMs, it is necessary to investigate their conformational changes during the permeation through membrane and for that their interactions with the membrane field should be studied reliably because these interactions involve various non-bonding interactions such as hydrogen bonding, -stacking, charge-transfer, polarization dispersion, and non-classical weak hydrogen bonding. Therefore, parameters-based classical mechanics calculations are hardly sufficient to investigate these interactions rather, quantum mechanical (QM) calculations are essential. Fragment molecular orbital (FMO) method could be used for such purpose as it performs ab initio QM calculations by dividing the system into fragments. The present work is aimed to study the cell permeability of middle molecules using molecular dynamics simulations and FMO-QM calculations. For this purpose, a natural compound syringolin and its analogues were considered in this study. Molecular simulations were performed using NAMD and Gromacs programs with CHARMM force field. FMO calculations were performed using the PAICS program at the correlated Resolution-of-Identity second-order Moller Plesset (RI-MP2) level with the cc-pVDZ basis set. The simulations clearly show that while syringolin could not permeate the membrane, its selected analogues go through the medium in nano second scale. These correlates well with the existing experimental evidences that these syringolin analogues are membrane-permeable compounds. Further analyses indicate that intramolecular -stacking interactions in the syringolin analogues influenced their permeability positively. These intramolecular interactions reduce the polarity of these analogues so that they could permeate the lipophilic cell membrane. Conclusively, the cell membrane permeability of various middle molecules with potent bioactivities is efficiently studied using molecular dynamics simulations. Insight of this behavior is thoroughly investigated using FMO-QM calculations. Results obtained in the present study indicate that non-bonding intramolecular interactions such as hydrogen-bonding and -stacking along with the conformational flexibility of MMs are essential for amicable membrane permeation. These results are interesting and are nice example for this theoretical calculation approach that could be used to study the permeability of other middle molecules. This work was supported by Japan Agency for Medical Research and Development (AMED) under Grant Number 18ae0101047.

Keywords: fragment molecular orbital theory, membrane permeability, middle molecules, molecular dynamics simulation

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Authors: Maha Al-Ali, Selvakannan Periasamy, Rajarathinam Parthasarathy

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Drying temperature is an important factor impacting the physicochemical properties of the dried materials, particularly the pharmaceutical powders. Drying of pharmaceuticals by using microwave radiation is very limited, and the available information about the interaction between the electromagnetic radiations and the pharmaceutical material is still scarce. Therefore, microwave drying process is employed in this work to dry the wet (moisturised) granules of the formulated naproxen-sodium drug. This study aims to investigate the influences of the microwave radiation temperatures on the moisture removal, the crystalline structure, the size and morphology of the dried naproxen-sodium particles, and identify any potential changes in the chemical groups of the drug. In this work, newly formulated naproxen-sodium is prepared and moisturized by wet granulation process and hence dried by using microwave radiation at different temperatures. Moisture analyzer, Fourier-transform infrared spectroscopy, powder X-ray diffraction, and scanning electron microscope are used to characterise the non-moisturised powder (reference powder), the moisturised granules, and the dried particles. The results show that microwave drying of naproxen-sodium at high drying temperature is more efficient than that at low temperatures in terms of the moisture removal. Although there is no significant change in the chemical structure of the dried particles, the particle size, crystallinity and morphology are relatively changed with changing of heating temperature.

Keywords: heating temperature, microwave drying, naproxen-sodium, particle size

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Authors: Tommaso Adamo, Gianpaolo Ghiani, Antonio Domenico Grieco, Emanuela Guerriero

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Batch production plants provide a wide range of scheduling problems. In pharmaceutical industries a batch process is usually described by a recipe, consisting of an ordering of tasks to produce the desired product. In this research work we focused on pharmaceutical production processes requiring the culture of a microorganism population (i.e. bacteria, yeasts or antibiotics). Several sources of uncertainty may influence the yield of the culture processes, including (i) low performance and quality of the cultured microorganism population or (ii) microbial contamination. For these reasons, robustness is a valuable property for the considered application context. In particular, a robust schedule will not collapse immediately when a cell of microorganisms has to be thrown away due to a microbial contamination. Indeed, a robust schedule should change locally in small proportions and the overall performance measure (i.e. makespan, lateness) should change a little if at all. In this research work we formulated a constraint programming optimization (COP) model for the robust planning of antibiotics production. We developed a discrete-time model with a multi-criteria objective, ordering the different criteria and performing a lexicographic optimization. A feasible solution of the proposed COP model is a schedule of a given set of tasks onto available resources. The schedule has to satisfy tasks precedence constraints, resource capacity constraints and time constraints. In particular time constraints model tasks duedates and resource availability time windows constraints. To improve the schedule robustness, we modeled the concept of (a, b) super-solutions, where (a, b) are input parameters of the COP model. An (a, b) super-solution is one in which if a variables (i.e. the completion times of a culture tasks) lose their values (i.e. cultures are contaminated), the solution can be repaired by assigning these variables values with a new values (i.e. the completion times of a backup culture tasks) and at most b other variables (i.e. delaying the completion of at most b other tasks). The efficiency and applicability of the proposed model is demonstrated by solving instances taken from Sanofi Aventis, a French pharmaceutical company. Computational results showed that the determined super-solutions are near-optimal.

Keywords: constraint programming, super-solutions, robust scheduling, batch process, pharmaceutical industries

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Authors: Shabnum Shaheen, Nida Haroon, Farah Khan, Sumera Javad, Mehreen Jalal, Samina Sarwar

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Coffee Senna is pharmaceutically very important and used for multiple health disorders such as gastric pains, indigestion, snakebites, asthma and fever, tuberculosis and menstrual problems. However, its immense medicinal value and great demand lead to adulteration issue which could be injurious for users. Some times its adulterant Seena weed (Senna occidentalis L.) is used as its substitute which definitely not as effective as Coffee Senna. Hence, the present study was undertaken to provide some tools for systematic and pharmaceutical authentication of a shrubby plant Coffee Senna (Cassia occidentalis Linn.). These parameters included macro and micro morphological characters, anatomical and palynomorph characterization, solubility, fluorescence and phytochemical analysis. By the application of these parameters acquired results revealed that, these two plants are distinct from each other. The Coffee Seena was found to be an annual shrub with trilobed pollen, diacytic, paracytic and anisocytic stomata whereas the Seena weed stands out as an annual or perennial herb with spheroidal and circular pollen and paracytic type of stomata. The powdered drug of Coffee seena is dark grayish green whereas the powdered drug of Seena weed is light green in color. These findings are constructive in authentic identification of these plants.

Keywords: coffee senna, Senna weed, taxonomic evaluation, pharmaceutical markers

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Authors: Suraiya Abdul Rahman, Perasna M. Varma, Amrahi Buang, Zhari Ismail, Wan Rosalina W. Rosli, Ahmad Rashidi M. Tahir

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Background: Muslims has the obligation to ensure that everything they consume including medicines should be halal. With the growing demands for halal medicines in October 2012, Malaysia has launched the world's first Halal pharmaceutical standards called Malaysian Standard MS 2424:2012 Halal Pharmaceuticals-General Guidelines to serve as a basic requirement for halal pharmaceuticals in Malaysia. However, the biggest challenge faced by pharmaceutical companies to comply is finding the origin or source of the ingredients and determine their halal status. Aim: This study aims to determine the halal status of the antineoplastic and immunomodulating agents, and nutritional and dietary supplements by analysing the origin of their active pharmaceutical ingredients (API) and excipients to provide an insight on the common source and halal status of pharmaceutical ingredients and an indication on adjustment required in order to be halal compliance. Method: The ingredients of each product available in a government hospital in central of Malaysia and their sources were determined from the product package leaflets, information obtained from manufacturer, reliable websites and standard pharmaceutical references. The ingredients were categorised as halal, musbooh or haram based on the definition set in MS2424. Results: There were 162 medications included in the study where 123 (76%) were under the antineoplastic and immunomodulating agents group, while 39 (24%) were nutritional and dietary supplements. In terms of the medication halal status, the proportion of halal, musbooh and haram were 40.1% (n=65), 58.6% (n=95) and 1.2% (n=2) respectively. With regards to the API, there were 89 (52%) different active ingredient identified for antineoplastic and immunomodulating agents with the proportion of 89.9% (n=80) halal and 10.1% (n=9) were mushbooh. There were 83 (48%) active ingredient from the nutritional and dietary supplements group with proportion of halal and masbooh were 89.2% (n=74) and 10.8% (n=9) respectively. No haram APIs were identified in all therapeutic classes. There were a total of 176 excipients identified from the products ranges. It was found that majority of excipients are halal with the proportion of halal, masbooh and haram were at 82.4% (n=145), 17% (n=30) and 0.6% (n=1) respectively. With regards of the sources of the excipeints, most of masbooh excipients (76.7%, n = 23) were classified as masbooh because they have multiple possible origin which consist of animals, plant or others. The remaining 13.3% and 10% were classified as masbooh due to their ethanol and land animal origin respectively. The one haram excipient was gelatine of bovine-porcine origin. Masbooh ingredients found in this research were glycerol, tallow, lactose, polysorbate, dibasic sodium phosphate, stearic acid and magnesium stearate. Ethanol, gelatine, glycerol and magnesium stearate were the most common ingredients classified as mushbooh. Conclusion: This study shows that most API and excipients are halal. However the majority of the medicines in these products categories are mushbooh due to certain excipients only, which could be replaced with halal alternative excipients. This insight should encourage the pharmaceutical products manufacturers to go for halal certification to meet the increasing demand for Halal certified medications for the benefit of mankind.

Keywords: antineoplastic and immunomodulation agents, halal pharmaceutical, MS2424, nutritional and dietary supplements

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Authors: I. Ben Kaddour, S. Larbaoui

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Since their first synthesis in 1984, silicoaluminophosphates have proven their effectiveness as a good adsorbent and catalyst in several environmental and energy applications. In this work, the photocatalytic reaction of the photo-degradation of a pharmaceutical product in water was carried out in the presence of a series of materials based on titanium oxide, anatase phase, supported on the microporous framework of the SAPO4-5 at different levels, under ultraviolet light. These photo-catalysts were characterized by different physicochemical analysis methods in order to determine their structural, textural, and morphological properties, such as X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), microscopy scanning electronics (SEM), nitrogen adsorption measurements, UV-visible diffuse reflectance spectroscopy (UV-Vis-DRS). In this study, liquid chromatography coupled with spectroscopy of mass (LC-MS) was used to determine the nature of the intermediate products formed during the photocatalytic degradation of DCF.

Keywords: photocatalysis, titanium dioxide, SAPO-5, diclofenac

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Authors: John Davidson, Matteo Castelletti, Ismael Torres, Victor Terente, Jamie Irvine, Sylvie Raymackers

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The current industry approach to pile driving predictions consists of developing a model of the hammer-pile-soil system which simulates the relationship between soil resistance to driving (SRD) and blow counts (or pile penetration per blow). The SRD methods traditionally used are broadly based on static pile capacity calculations. The SRD is used in combination with the one-dimensional wave equation model to indicate the anticipated blowcounts with depth for specific hammer energy settings. This approach has predominantly been calibrated on relatively long slender piles used in the oil and gas industry but is now being extended to allow calculations to be undertaken for relatively short rigid large diameter monopile foundations. This paper evaluates the accuracy of current industry practice when applied to a site where large diameter monopiles were installed in predominantly stiff fissured clay. Actual geotechnical and pile installation data, including pile driving records and signal matching analysis (based upon pile driving monitoring techniques), were used for the assessment on the case study site.

Keywords: driven piles, fissured clay, London clay, monopiles, offshore foundations

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Authors: A. Abada, S. Hiadsi, T. Ouahrani, B. Amrani, K. Amara

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Using the first-principles full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method based on density functional theory (DFT), we have investigated the electronic structure and magnetism of some Co2- based full Heusler alloys, namely Co2ZrGe and Co2NbB. The calculations show that these compounds are to be half-metallic ferromagnets (HMFs) with a total magnetic moment of 2.000 µB per formula unit, well consistent with the Slater-Pauling rule. Our calculations show indirect band gaps of 0.58 eV and 0.47 eV in the minority spin channel of density of states (DOS) for Co2ZrGe and Co2NbB, respectively. Analysis of the DOS and magnetic moments indicates that their magnetism is mainly related to the d-d hybridization between the Co and Zr (or Nb) atoms. The half metallicity is found to be robust against volume changes and the two alloys kept a 100% of spin polarization at the Fermi level. In addition, an atom inside molecule AIM formalism and an electron localization function ELF were also adopted to study the bonding properties of these compounds, building a bridge between their electronic and bonding behavior. As they have a good crystallographic compatibility with the lattice of semiconductors used industrially and negative calculated cohesive energies with considerable absolute values these two alloys could be promising magnetic materials in the spintronics field.

Keywords: half-metallic ferromagnets, full Heusler alloys, magnetic properties, electronic properties

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Authors: Almas Hamid, Ghazala Yaqub, Aqsa Riaz

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Qualitative validation was performed to detect the presence of persistent organic pollutants (POPs) in various wastewater samples collected from domestic sources (Askari XI housing society, Bedian road Lahore) industrial sources (PET bottles, pharmaceutical, textile) and a municipal drain (Hudiara drain) in Lahore. In addition wastewater analysis of the selected parameter was carried out. pH for wastewater samples from Askari XI, PET bottles, pharmaceutical, textile and Hudiara drain were 6.9, 6.7, 6.27, 7.18 and 7.9 respectively, within the NEQS Pakistan range that is 6-9. TSS for the respective samples was 194, 241, 254, 140 and 251 mg/L, in effluent for pet bottle industry, pharmaceutical and Hudiara drain and exceeded the NEQS Pakistan. Chemical oxygen demand (COD) for the wastewater samples was 896 mg/L, 166 mg/L, 419 mg/L, 812 mg/L and 610 mg/L respectively, all in excess of NEQS (150 mg/L). Similarly the biological oxygen demand (BOD) values (110.8, 170, 423, 355 and 560 mg/L respectively) were also above NEQS limits (80 mg/L). Chloride (Cl-) content, total dissolved solids (TDS) and temperature were found out to be within the prescribed standard limits. The POPs selected for analysis included five pesticides/insecticides (D. D, Karate, Commando, Finis insect killer, Bifenthrin) and three polycyclic aromatic hydrocarbons (PAHs) (naphthalene, anthracene, phenanthrene). Peak values of standards were compared with that of wastewater samples. The results showed the presence of D.D in all wastewater samples, pesticide Karate was identified in Askari XI and textile industry sample. Pesticide Commando, Finis (insect killer) and Bifenthrin were detected in Askari XI and Hudiara drain wastewater samples. In case of PAHs; naphthalene was identified in all the five wastewater samples whereas anthracene and phenanthrene were detected in samples of Askari XI housing society, PET bottles industry, pharmaceutical industry and textile industry but totally absent in Hudiara drain wastewater. Practical recommendations have been put forth to avoid hazardous impacts of incurred samples.

Keywords: HPLC studies, lahore, physicochemical analysis, wastewater

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Authors: Ankita Jadon, Sidi Souvi, Nathalie Girault, Denis Petitprez

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The interaction of fission products (FP) with sodium carbonate (Na₂CO₃) aerosols is of a high safety concern because of their potential role in the radiological source term mitigation by FP trapping. In a sodium-cooled fast nuclear reactor (SFR) experiencing a severe accident, sodium (Na) aerosols can be formed after the ejection of the liquid Na coolant inside the containment. The surface interactions between these aerosols and different FP species have been investigated using ab-initio, density functional theory (DFT) calculations using Vienna ab-initio simulation package (VASP). In addition, an improved thermodynamic model has been proposed to treat DFT-VASP calculated energies to extrapolate them to temperatures and pressures of interest in our study. A combined experimental and theoretical chemistry study has been carried out to have both atomistic and macroscopic understanding of the chemical processes; the theoretical chemistry part of this approach is presented in this paper. The Perdew, Burke, and Ernzerhof functional were applied in combination with Grimme’s van der Waals correction to compute exchange-correlational energy at 0 K. Seven different surface cleavages were studied of Ƴ-Na₂CO₃ phase (stable at 603.15 K), it was found that for defect-free surfaces, the (001) facet is the most stable. Furthermore, calculations were performed to study surface defects and reconstructions on the ideal surface. All the studied surface defects were found to be less stable than the ideal surface. More than one adsorbate-ligand configurations were found to be stable confirming that FP vapors could be trapped on various adsorption sites. The calculated adsorption energies (Eads, eV) for the three most stable adsorption sites for I₂ are -1.33, -1.088, and -1.085. Moreover, the adsorption of the first molecule of I₂ changes the surface in a way which would favor stronger adsorption of a second molecule of I2 (Eads, eV = -1.261). For HI adsorption, the most favored reactions have the following Eads (eV) -1.982, -1.790, -1.683 implying that HI would be more reactive than I₂. In addition to FP species, adsorption of H₂O was also studied as the hydrated surface can have different reactivity than the bare surface. One thermodynamically favored site for H₂O adsorption was found with an Eads, eV of -0.754. Finally, the calculations of hydrated surfaces of Na₂CO₃ show that a layer of water adsorbed on the surface significantly reduces its affinity for iodine (Eads, eV = -1.066). According to the thermodynamic model built, the required partial pressure at 373 K to have adsorption of the first layer of iodine is 4.57×10⁻⁴ bar. The second layer will be adsorbed at partial pressures higher than 8.56×10⁻⁶ bar; a layer of water on the surface will increase these pressure almost ten folds to 3.71×10⁻³ bar. The surface interacts with elemental Cs with an Eads (eV) of -1.60, while interacts even strongly with CsI with an Eads (eV) of -2.39. More results on the interactions between Na₂CO₃ (001) and cesium-based FP will also be presented in this paper.

Keywords: iodine uptake, sodium carbonate surface, sodium-cooled fast nuclear reactor, DFT calculations, fission products

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Authors: Igor Filikhin, Vladimir M. Suslov, Roman Ya. Kezerashvili, Branislav Vlahivic

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The mass-polarization term of the three-body kinetic energy operator is evaluated for different systems which include two identical particles: A+A+B. The term has to be taken into account for the analysis of AB- and AA-interactions based on experimental data for two- and three-body ground state energies. In this study, we present three-body calculations within the framework of a potential model for the kaonic clusters K−K−p and ppK−, nucleus 3H and hypernucleus 6 ΛΛHe. The systems are well clustering as A+ (A+B) with a ground state energy E2 for the pair A+B. The calculations are performed using the method of the Faddeev equations in configuration space. The phenomenological pair potentials were used. We show a correlation between the mass ratio mA/mB and the value δB of the mass-polarization term. For bosonic-like systems, this value is defined as δB = 2E2 − E3, where E3 is three-body energy when VAA = 0. For the systems including three particles with spin(isospin), the models with average AB-potentials are used. In this case, the Faddeev equations become a scalar one like for the bosonic-like system αΛΛ. We show that the additional energy conected with the mass-polarization term can be decomposite to a sum of the two parts: exchenge related and reduced mass related. The state of the system can be described as the following: the particle A1 is bound within the A + B pair with the energy E2, and the second particle A2 is bound with the pair with the energy E3 − E2. Due to the identity of A particles, the particles A1 and A2 are interchangeable in the pair A + B. We shown that the mass polarization δB correlates with a type of AB potential using the system αΛΛ as an example.

Keywords: three-body systems, mass polarization, Faddeev equations, nuclear interactions

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Authors: Dinesh Kumar Maurya, Sapan Mohan Saini

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A theoretical formalism to calculate the structural, electronic and optical properties of orthorhombic crystals from first principle calculations is described. This is applied first time to new YNi4Si-type DyNi4Si compound. Calculations are performed using full-potential augmented plane wave (FPLAPW) method in the framework of density functional theory (DFT). The Coulomb corrected local-spin density approximation (LSDA+U) in the self-interaction correction (SIC) has been used for exchange-correlation potential. Our optimized results of lattice parameters show good agreement to the previously reported experimental study. Analysis of the calculated band structure of DyNi4Si compound demonstrates their metallic character. We found Ni-3d states mainly contribute to density of states from -5.0 eV to the Fermi level while the Dy-f states peak stands tall in comparison to the small contributions made by the Ni-d and R-d states above Fermi level, which is consistent with experiment, in DNi4Si compound. Our calculated optical conductivity compares well with the experimental data and the results are analyzed in the light of band-to-band transitions. We also report the frequency-dependent refractive index n(ω) and the extinction coefficient k(ω) of the compound.

Keywords: band structure, density of states, optical properties, LSDA+U approximation, YNi4Si- type DyNi4Si compound

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Authors: Keshab Shrestha, Hung-Suck Park

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Emergy accounting of the systems networks is guided by a definite rule called ‘emergy algebra’. The systems networks consist of two types of branching. These are the co-product branching and split branching. The emergy accounting procedure for both the branching types is different. According to the emergy algebra, each branch in the co-product branching has different transformity values whereas the split branching has the same transformity value. After the transformity value of each branch is determined, the emergy is calculated by multiplying this with the energy. The aim of this research is to solve the problems in determining the transformity values in the co-product branching through the introduction of a new methodology, the modified physical quantity method. Initially, the existing methodologies for emergy accounting in the co-product branching is discussed and later, the modified physical quantity method is introduced with a case study of the Eucalyptus pulp production. The existing emergy accounting methodologies in the co-product branching has wrong interpretations with incorrect emergy calculations. The modified physical quantity method solves those problems of emergy accounting in the co-product branching systems. The transformity value calculated for each branch is different and also applicable in the emergy calculations. The methodology also strictly follows the emergy algebra rules. This new modified physical quantity methodology is a valid approach in emergy accounting particularly in the multi-production systems networks.

Keywords: co-product branching, emergy accounting, emergy algebra, modified physical quantity method, transformity value

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Authors: Karam Chand Gupta

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If an ellipse is to be drawn of given dimensions on a large ground, there is no formula, method or set of calculations & procedure available which will help in drawing an ellipse of given length and width on ground. Whenever a field engineer is to start the work of an ellipse-shaped structure like elliptical conference hall, screening chamber and pump chamber in disposal work etc., it is cumbersome for him to give demarcation of the structure on the big surface of the ground. No procedure is available, even in Google. A set of formulas with calculations has been made which helps the field engineer to draw an true and perfect ellipse of given length and width on the large ground very easily so as to start the construction work of elliptical structure. Based on these formulas a civil Engineering tool kit has been made with the help of which we can make perfect ellipse of desired dimensions on very large surface. The Patent of the tool kit has been filed in Intellectual Property India with Patent Filing Number: 201611026153 and Patent Application Filing Date: 30.07.2016. An App named ‘KC’s Mesh Formula’ has also been made to ease the calculation work. This can be downloaded from Play Store. After adopting these formulas and tool kit, a field engineer will not face difficulty in drawing ellipse on the ground to start the work.

Keywords: ellipse, elliptical structure, foci, string, wooden peg

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Authors: Doris Lacej, Eni Bushi

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Cleaning and disinfection procedures are essential for maintaining the cleanliness status of the pharmaceutical manufacturing environment particularly of the cleanrooms and sterile unit area. The Good Manufacturing Practice (GMP) Annex 1 recommendation highly requires the implementation of the standard and validated cleaning and disinfection protocols. However, environmental monitoring has shown that even a validated cleaning method with certified agents may result in the presence of atypical microorganisms’ colony that exceeds GMP limits for a specific cleanroom area. In response to this issue, this case study aims to arrive at the root cause of the microbial contamination observed in the sterile production environment in Profarma pharmaceutical industry in Albania through applying a problem-solving practical approach that ensures the appropriate sterility grade. The guidelines and literature emphasize the importance of several factors in the prevention of possible microbial contamination occurring in cleanrooms, grade A and C. These factors are integrated into a practical framework, to identify the root cause of the presence of Aspergillus Niger colony in the sterile production environment in Profarma pharmaceutical industry in Albania. In addition, the application of a semi-automatic disinfecting system such as H2O2 FOG into sterile grade A and grade C cleanrooms has been an effective solution in eliminating the atypical colony of Aspergillus Niger. Selecting the appropriate detergents and disinfectants at the right concentration, frequency, and combination; the presence of updated and standardized guidelines for cleaning and disinfection as well as continuous training of operators on these practices in accordance with the updated GMP guidelines are some of the identified factors that influence the success of achieving sterility grade. However, to ensure environmental sustainability it is important to be prepared for identifying the source of contamination and making the appropriate decision. The proposed case-based practical approach may help pharmaceutical companies to achieve sterile production and cleanliness environmental sustainability in challenging situations. Apart from the integration of valid agents and standardized cleaning and disinfection protocols according to GMP Annex 1, pharmaceutical companies must be careful and investigate the source and all the steps that can influence the results of an abnormal situation. Subsequently apart from identifying the root cause it is important to solve the problem with a successful alternative approach.

Keywords: cleanrooms, disinfectants, environmental monitoring, GMP Annex 1

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Authors: Ahmed Abada, Kadda Amara, Said Hiadsi, Bouhalouane Amrani

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Half-metallic properties of new predicted Mn2-based full Heusler alloys Mn2ZrSi and Mn2ZrGe have been studied by first-principles full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method based on density functional theory (DFT). Our investigation is focused on the structural, elastic, electronic and magnetic properties of these compounds. The AlCu2Mn-type structure is found to be energetically more favorable than the CuHg2Ti-type structure for both compounds and are half-metallic ferrimagnets (HMFIs) with total magnetic moments of 2.000 µB per formula unit, well consistent with Slater-Pauling rule (Mtot = ( 24 – Ztot ) µB). Calculations show that both the alloys have an indirect band gaps, in the majority-spin channel, with values of 0.505 eV and 0.278 eV for Mn2ZrSi and Mn2ZrGe, respectively. It was found that Mn2ZrSi and Mn2ZrGe preserved their half-metallicity for lattice constants range of 5.85–6.38 Å and 6.05–6.38 Å, respectively, and kept a 100% of spin polarization at the Fermi level. Moreover, the calculated formation energies and elastic constants confirm that these compounds are stable chemically and mechanically, and the good crystallographic compatibility with the lattice of semiconductors used industrially makes them promising magnetic materials in spintronic applications.

Keywords: first-principles calculations, full Heusler structure, half-metallic ferrimagnets, elastic properties

Procedia PDF Downloads 348