Search results for: pharmaceutical calculations

Authors: M. Fakhim Lamrani, M. Ouchri, M. Belaiche, El Kenz, M. Loulidi, A. Benyoussef

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Electronic and magnetic calculations based on density functional theory within the generalized gradient approximation for II-VI compound semiconductor TiO2 doped with single impurity Os and Mo; these compounds are a half metallic ferromagnet in their ground state with a total magnetic moment of 2 μB for both systems. Then, TiO2 doped with double impurities Os and Mo have been performed. As result, Ti1-2xOsxMoxO2 with x=0.065 is half-metallic antiferromagnets with 100% spin polarization of the conduction electrons crossing the Fermi level, without showing a net magnetization. Moreover, Ti14OsMoO32 compound is stable energetically than Ti1-xMoxO2 and Ti1-xOsxO2. The antiferromagnetic interaction in Ti1-2xOsxMoxO2 system is attributed to the double exchange mechanism, and the latter could also be the origin of their half metallic.

Keywords: diluted magnetic semiconductor, half-metallic antiferromagnetic, augmented spherical wave method

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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: Ahmed Ait Hou

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The wing leading edge and nose cone of the space shuttle are fabricated from a reinforced carbon/carbon material. This material attains its durability from a diffusion coating of silicon carbide (SiC) and a glass sealant. During re-entry into the atmosphere, this material is subject to an oxidizing high-temperature environment. The use of thermochemical calculations resulting at the HSC CHEMISTRY software and its database allows us to interpret the phenomena of oxidation and chloridation observed on the wing leading edge and nose cone of the space shuttle during its mission in space. First study is the monitoring of the oxidation reaction of SiC. It has been demonstrated that thermal oxidation of the SiC gives the two compounds SiO₂(s) and CO(g). In the extreme conditions of very low oxygen partial pressures and high temperatures, there is a reaction between SiC and SiO₂, leading to SiO(g) and CO(g). We had represented the phase stability diagram of Si-C-O system calculated by the use of the HSC Chemistry at 1300°C. The principal characteristic of this diagram of predominance is the line of SiC + SiO₂ coexistence. Second study is the monitoring of the chloridation reaction of SiC. The other problem encountered in addition to oxidation is the phenomenon of chloridation due to the presence of NaCl. Indeed, after many missions, the leading edge wing surfaces have exhibited small pinholes. We have used the HSC Chemistry database to analyze these various reactions. Our calculations concorde with the phenomena we announced in research work resulting in NASA LEWIS Research center.

Keywords: thermochchemicals calculations, HSC software, oxidation and chloridation, wings in space

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Authors: Saleh O. Allehabi, V. A. Dzubaa, V. V. Flambaum, Jiguang Li, A. V. Afanasjev, S. E. Agbemava

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Recently developed versions of the configuration method for open shells, configuration interaction with perturbation theory (CIPT), and configuration interaction with many-body perturbation theory (CI+MBPT) techniques are used to study the electronic structure of Er, Fm, and No atoms. Excitation energies of odd states connected to the even ground state by electric dipole transitions, the corresponding transition rates, isotope shift, hyperfine structure, ionization potentials, and static scalar polarizabilities are calculated. The way of extracting parameters of nuclear charge distribution beyond nuclear root mean square (RMS) radius, e.g., a parameter of quadrupole deformation β, is demonstrated. In nuclei with spin > 1/2, parameter β is extracted from the quadrupole hyperfine structure. With zero nuclear spin or spin 1/2, it is impossible since quadrupole zero, so a different method was developed. The measurements of at least two atomic transitions are needed to disentangle the contributions of the changes in deformation and nuclear RMS radius into field isotopic shift. This is important for testing nuclear theory and for searching for the hypothetical island of stability. Fm and No are heavy elements approaching the superheavy region, for which the experimental data are very poor, only seven lines for the Fm element and one line for the No element. Since Er and Fm have similar electronic structures, calculations for Er serve as a guide to the accuracy of the calculations. Twenty-eight new levels of Fm atom are reported.

Keywords: atomic spectra, electronic transitions, isotope effect, electron correlation calculations for atoms

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

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

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

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Authors: Mohammad Shafiul Alam, Mineo Saito

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Graphene-based materials have attracted much attention because they are candidates for post silicon materials. Since controlling of impurities is necessary to achieve nano device, we study hydrogen impurity in multi-layer graphene. We perform local spin Density approximation (LSDA) in which the plane wave basis set and pseudopotential are used. Previously hydrogen monomer and dimer in graphene is well theoretically studied. However, hydrogen on multilayer graphene is still not clear. By using first-principles electronic structure calculations based on the LSDA within the density functional theory method, we studied hydrogen monomers and dimers in two-layer graphene. We found that the monomers are spin-polarized and have magnetic moment 1 µB. We also found that most stable dimer is much more stable than monomer. In the most stable structures of the dimers in two-layer graphene, the two hydrogen atoms are bonded to the host carbon atoms which are nearest-neighbors. In this case two hydrogen atoms are located on the opposite sides. Whereas, when the two hydrogen atoms are bonded to the same sublattice of the host materials, magnetic moments of 2 µB appear in two-layer graphene. We found that when the two hydrogen atoms are bonded to third-nearest-neighbor carbon atoms, the electronic structure is nonmagnetic. We also studied hydrogen monomers and dimers in three-layer graphene. The result is same as that of two-layer graphene. These results are very important in the field of carbon nanomaterials as it is experimentally difficult to show the magnetic state of those materials.

Keywords: first-principles calculations, LSDA, multi-layer gra-phene, nanomaterials

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Authors: A.Zitouni, S.Bentata, B.Bouadjemi, T.Lantri, W. Benstaali, Z.Aziz, S.Cherid, A. Sefir

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Using the first-principles method, we investigate the structural, electronic, and magnetic properties of the diluted magnetic semiconductors CdCoTe and CdMnTe in the zinc blende phase with 12.5% of Cr. The calculations are performed by a developed full potential augmented plane wave (FP-L/APW) method within the spin density functional theory (DFT). As exchange–correlation potential, we used the new generalized gradient approximation GGA. Structural properties are determined from the total energy calculations and we found that these compounds are stable in the ferromagnetic phase. We discuss the electronic structures, total and partial densities of states and local moments. Finally, CdCoTe and CdMnTe in the zinc-blend phase show the half-metallic ferromagnetic nature and are expected to be potential materials for spintronic devices.

Keywords: DFT, GGA, band structures, half-metallic, spintronics

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Authors: Snezana Savoska, Blagoj Ristevski, Violeta Manevska, Zlatko Savoski, Ilija Jolevski

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Big data is widely accepted by the pharmaceutical companies as a result of business demands create through legal pressure. Pharmaceutical companies have many legal demands as well as standards’ demands and have to adapt their procedures to the legislation. To manage with these demands, they have to standardize the usage of the current information technology and use the latest software tools. This paper highlights some important aspects of experience with big data projects implementation in a pharmaceutical Macedonian company. These projects made improvements of their business processes by the help of new software tools selected to comply with legal and business demands. They use IT as a strategic tool to obtain competitive advantage on the market and to reengineer the processes towards new Internet economy and quality demands. The company is required to manage vast amounts of structured as well as unstructured data. For these reasons, they implement projects for emerging and appropriate software tools which have to deal with big data concepts accepted in the company.

Keywords: big data, unstructured data, SAP ERP, documentum

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Authors: Sobiya George, Anna Dora Gudmundsdottir

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The 2-hydroxychalcones form an important group of organic compounds not only because of their pharmacological properties but also because they are intermediates in the biosynthesis of flavanones. We studied the photoreactivity of 2-hydroxychalcone derivatives in aprotic solvent acetonitrile and found that their photochemistry is concentration-dependent. Irradiation of 2-hydroxychalcone derivatives with 365 nm light emitting diode (LED) in dilute concentration selectively forms flavanones, whereas, at higher concentrations, an additional photoproduct is observed. However, the application of the continuous photo-flow method resulted in the selective formation of flavanones even at higher concentrations. To understand the reaction mechanism and explain the concentration-dependent photoreactivity of 2-hydroxychalcones, we preformed trapping studies with tris(trimethylsilyl)silane, nanosecond laser flash photolysis, and time dependent-density functional theory (TD-DFT) calculations.

Keywords: flavanones, hydroxychalcones, laser flash photolysis, TD-DFT calculations

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Authors: Faisal Ali, Mansoor Shuakat, Cui Lirong, Rabia Riasat

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HR is a department that enhances the power of employee performance in regard with their services, and to make the organization strategic objectives. The main concern of HR department is to organize people, focus on policies and their system. The empirical study shows the relationship between HRM (Human Resource Management practices) and their Job Satisfaction. The Hypothesis is testing on a sample of overall 320 employees of 5 different Pharmaceutical departments of different organizations in Pakistan. The important thing as Relationship of Job satisfaction with HR Practices, Impact on Job Satisfaction with HR Practices, Participation of Staff of Different Departments, HR Practices effects the Job satisfaction, Recruitment or Hiring and Selection effects the Job satisfaction, Training and Development, Performance and Appraisals, Compensation affects the Job satisfaction , and Industrial Relationships affects the Job satisfaction. After finishing all data analysis, the conclusion is that lots of Job related activities raise the confidence of Job satisfaction of employees with their salary and other benefits. Implications of HR practices discussed, Limitations, and future research study also offered write the main conclusion for your paper.

Keywords: HRM, HR practices, job satisfaction, TQM

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Authors: Rohin Sharma, Sumantu Chaulagain

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This paper presents calculations of total energy of InGaN alloy carried out in a disordered quasirandom structure for a triclinic super cell. This structure replicates the disorder and composition effect in the alloy. First principle calculations within the density functional theory with the local density approximation approach is employed to accurately determine total energy of the system. Lattice constants and band gaps associated with the ground states are then estimated for different concentration ratios of the alloy. We provide precise results of quasirandom structures of the alloy and their lattice constants with the total energy and band gap energy of the system for the range of seven different composition ratios and their respective lattice parameters.

Keywords: DFT, ground state, LDA, quasicrystal, triclinic super cell

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Authors: Gifty Kumadey, Albert Tchey Agbenyegah

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(i) Overview and research goal(s): This study aims to address research gaps in the Ghanaian pharmaceutical industry by examining the impact of environmental supply chain management (ESCM) practices on environmental and operational performance. Previous studies have provided inconclusive evidence on the relationship between ESCM practices and environmental and operational performance. The research aims to provide a clearer understanding of the impact of ESCM practices on environmental and operational performance in the context of the Ghanaian pharmaceutical industry. Limited research has been conducted on ESCM practices in developing countries, particularly in Africa. The study aims to bridge this gap by examining the drivers and barriers specific to the pharmaceutical industry in Ghana. The research aims to analyze the impact of ESCM practices on the achievement of Sustainable Development Goals (SDGs) in the Ghanaian pharmaceutical industry, focusing on SDGs 3, 12, 13, and 17. It also explores the potential for partnerships and collaborations to advance ESCM practices in the pharmaceutical industry. The research hypotheses suggest that pressure from stakeholder positively influences the adoption of ESCM practices in the Ghanaian pharmaceutical industry. By addressing these goals, the study aims to contribute to sustainable development initiatives and offer practical recommendations to enhance ESCM A practices in the industry. (ii) Research methods and data: This study uses a quantitative research design to examine the drivers and barriers to environmental supply chain management in the pharmaceutical industry in Accra.The sample size is approximately 150 employees, with senior and middle-level managers from pharmaceutical industry of Ghana. A purposive sampling technique is used to select participants with relevant knowledge and experience in environmental supply chain management. Data will be collected using a structured questionnaire using Likert scale responses. Descriptive statistics will be used to analyze the data and provide insights into current practices and their impact on environmental and operational performance. (iii) Preliminary results and conclusions: Main contributions: Identifying drivers/barriers to ESCM in Ghana's pharmaceutical industry, evaluating current ESCM practices, examining impact on performance, providing practical insights, contributing to knowledge on ESCM in Ghanaian context. The research contributes to SDGs 3, 9, and 12 by promoting sustainable practices and responsible consumption in the industry. The study found that government rules and regulations are the most critical drivers for ESCM adoption, with senior managers playing a significant role. However, employee and competitor pressures have a lesser impact. The industry has made progress in implementing certain ESCM practices, but there is room for improvement in areas like green distribution and reverse logistics. The study emphasizes the importance of government support, management engagement, and comprehensive implementation of ESCM practices in the industry. Future research should focus on overcoming barriers and challenges to effective ESCM implementation.

Keywords: environmental supply chain, sustainable development goal, ghana pharmaceutical industry, government regulations

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Authors: Septiany Trisnaningtyas

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Purpose: This research aims to examine the factors affecting the profitability of pharmaceutical company during the Covid-19 Pandemic in Indonesia. A sharp decline in the number of patients coming to the hospital for treatment during the pandemic has an impact on the growth of the pharmaceutical sector and brought major changes in financial position and business performance. Pharmaceutical companies that provide products related to the Covid-19 pandemic can survive and continue to grow. This study investigates the factors affecting the profitability of pharmaceutical company during the Covid-19 Pandemic in Indonesia associated with the number of Covid-19 cases. Design/methodology/approach: This study uses panel-data regression models to evaluate the influence of the number of Covid-19 confirmed cases on profitability of ninelisted pharmaceuticalcompanies in Indonesia. This research is based on four independent variables that were empirically examined for their relationship with profitability. These variables are liquidity (current ratio), growth rate (sales growth), firm size (total sales), and market power (the Lerner index). Covid-19 case is used as moderating variable. Data of nine pharmaceutical companies listed on the Indonesia Stock Exchange covering the period of 2018–2021 were extracted from companies’ quarterly annual reports. Findings: In the period during Covid-19, company growth (sales growth) and market power (lerner index) have a positive and significant relationship to ROA and ROE. Total of confirmed Covid-19 cases has a positive and significant relationship to ROA and is proven to have a moderating effect between company’s growth (sales growth) to ROA and ROE and market power (Lerner index) to ROA. Research limitations/implications: Due to data availability, this study only includes data from nine listed pharmaceutical companies in Indonesian Stock exchange and quarterly annual reportscovering the period of 2018-2021. Originality/value: This study focuses onpharmaceutical companies in Indonesia during Covid-19 pandemic. Previous study analyzes the data from pharmaceutical companies’ annual reports since 2014 and focus on universal health coverage (national health insurance) implementation from the Indonesian government. This study analyzes the data using fixed effect panel-data regression models to evaluate the influence of Covid-19 confirmed cases on profitability. Pooled ordinary least squares regression and fixed effects were used to analyze the data in previous study. This study also investigate the moderating effect of Covid-19 confirmed cases to profitability in relevant with the pandemic situation.

Keywords: profitability, indonesia, pharmaceutical, Covid-19

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Authors: A.Zitouni, S.Bentata, B.Bouadjemi, T.Lantri, W. Benstaali, Z.Aziz, S.Cherid

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We investigate the structural, electronic and magnetic properties of the diluted magnetic semiconductors (DMSs) CdCoTe and CdMnTe in the zinc blende phase with 25% of Co and Mn. The calculations are performed by the recent ab initio full potential augmented plane waves (FP_L/APW) method within the spin polarized density-functional theory (DFT) and the generalized gradient approximation GGA. Structural properties are determined from the total energy calculations and we found that these compounds are stable in the ferromagnetic phase. We discuss the electronic structures, total and partial densities of states and total magnetic moments. The calculated densities of states presented in this study identify the half-metallic of CdCoTe and CdMnTe.

Keywords: electronic structure, half-metallic, magnetic moment, total and partial densities of states

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Authors: Maryam Ziaee, Himanshu Shee, Amrik Sohal

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Big Data Analytics (BDA) in supply chain management has recently drawn the attention of academics and practitioners. Big data refers to a massive amount of data from different sources, in different formats, generated at high speed through transactions in business environments and supply chain networks. Traditional statistical tools and techniques find it difficult to analyse this massive data. BDA can assist organisations to capture, store, and analyse data specifically in the field of supply chain. Currently, there is a paucity of research on BDA in the pharmaceutical supply chain context. In this research, the Australian pharmaceutical supply chain was selected as the case study. This industry is highly significant since the right medicine must reach the right patients, at the right time, in right quantity, in good condition, and at the right price to save lives. However, drug shortages remain a substantial problem for hospitals across Australia with implications on patient care, staff resourcing, and expenditure. Furthermore, a massive volume and variety of data is generated at fast speed from multiple sources in pharmaceutical supply chain, which needs to be captured and analysed to benefit operational decisions at every stage of supply chain processes. As the pharmaceutical industry lags behind other industries in using BDA, it raises the question of whether the use of BDA can improve transparency among pharmaceutical supply chain by enabling the partners to make informed-decisions across their operational activities. This presentation explores the impacts of BDA on supply chain management. An exploratory qualitative approach was adopted to analyse data collected through interviews. This study also explores the BDA potential in the whole pharmaceutical supply chain rather than focusing on a single entity. Twenty semi-structured interviews were undertaken with top managers in fifteen organisations (five pharmaceutical manufacturers, five wholesalers/distributors, and five public hospital pharmacies) to investigate their views on the use of BDA. The findings revealed that BDA can enable pharmaceutical entities to have improved visibility over the whole supply chain and also the market; it enables entities, especially manufacturers, to monitor consumption and the demand rate in real-time and make accurate demand forecasts which reduce drug shortages. Timely and precise decision-making can allow the entities to source and manage their stocks more effectively. This can likely address the drug demand at hospitals and respond to unanticipated issues such as drug shortages. Earlier studies explore BDA in the context of clinical healthcare; however, this presentation investigates the benefits of BDA in the Australian pharmaceutical supply chain. Furthermore, this research enhances managers’ insight into the potentials of BDA at every stage of supply chain processes and helps to improve decision-making in their supply chain operations. The findings will turn the rhetoric of data-driven decision into a reality where the managers may opt for analytics for improved decision-making in the supply chain processes.

Keywords: big data analytics, data-driven decision, pharmaceutical industry, supply chain management

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Authors: V. Paployan, K. Madoyan, A. Melikyan, H. Minassian

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Resonant two-photon ionization (TPI) is a valuable technique for the study of clusters due to its ultrahigh sensitivity. The comparison of the observed TPI spectra with results of calculations allows to deduce important information on the shape, rotational and vibrational temperatures of the clusters with high accuracy. In this communication we calculate the TPI cross-section for pump-probe scheme in Ag neutral cluster. The pump photon energy is chosen to be close to the surface plasmon (SP) energy of cluster in dielectric media. Since the interband transition energy in Ag exceeds the SP resonance energy, the main contribution into the TPI comes from the latter. The calculations are performed by separating the coordinates of electrons corresponding to the collective oscillations and the individual motion that allows to take into account the resonance contribution of excited SP oscillations. It is shown that the ionization cross section increases by two orders of magnitude if the energy of the pump photon matches the surface plasmon energy in the cluster.

Keywords: resonance enhancement, silver clusters, surface plasmon, two-photon ionization

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Authors: Alix Limoges, William Bruch, Christophe Yohia, Jacques Piazzola

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A number of questions arise concerning the long-term impact of the contribution of marine aerosol fluxes generated at the air-sea interface on the occurrence of intense events (storms, floods, etc.) in the coastal environment. To this end, knowledge is needed on sea-spray emission rates and the atmospheric dynamics of the corresponding particles. Our aim is to implement the mesoscale model MESO-NH on the study area using an accurate sea-spray source function to estimate heat fluxes and impact on the precipitations. Based on an original and complete sea-spray source function, which covers a large size spectrum since taking into consideration the sea-spray produced by both bubble bursting and surface tearing process, we propose a comparison between model simulations and experimental data obtained during an oceanic scientific cruise on board the navy ship Atalante. The results show the relevance of the sea-spray flux calculations as well as their impact on the heat fluxes and AOD.

Keywords: atmospheric models, sea-spray source, sea-spray dynamics, aerosols

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Authors: Afaf Bouchoucha, Karima Si Larbi, Mohamed Amine Bourouaia, Salah.Boulanouar, Safia.Djabbar

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The synthesis, characterization and comparative biological study of manganese (II) and copper (II) complexes with an heterocyclic ligand used in pharmaceutical field (Scheme 1), were reported. Two kinds of complexes were obtained with derivative sulfonamide, [M (L)₂ (H₂O)₂].H₂O and [M (L)₂ (Cl)₂]3H₂O. These complexes have been prepared and characterized by elemental analysis, FAB mass, ESR magnetic measurements, FTIR, UV-Visible spectra and conductivity. Their stability constants have been determined by potentiometric methods in a water-ethanol (90:10 v/v) mixture at a 0.2 mol l-1 ionic strength (NaCl) and at 25.0 ± 0.1 ºC using Sirko program. DFT calculations were done using B3LYP/6-31G(d) and B3LYP/LanL2DZ. The antimicrobial activity of ligand and complexes against the species Escherichia coli, P. aeruginosa, Klebsiella pneumoniae, S. aureus, Bacillus subtilisan, Candida albicans, Candida tropicalis, Saccharomyces, Aspergillus fumigatus and Aspergillus terreus has been carried out and compared using agar-diffusion method. Also, the toxicity study was evaluated on synchesis complexes using Mice of NMRI strain.

Keywords: hetterocyclic ligand, complex, stability constant, antimicrobial activity, DFT, acute and genotoxicity study

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Authors: Saleh Elawgali

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In order to present the effect of the dynamic eccentricity on the stator currents of squirrel cage induction machines, the current spectrums of a 550 kW induction motor was calculated for the cases of full symmetry and dynamic eccentricity. The calculations presented in this paper are based on the Poly-Harmonic Model accounting for static and dynamic eccentricity, stator and rotor slotting, parallel branches as well as cage asymmetry. The calculations were followed by Fourier analysis of the stator currents in steady state operation. The paper presents the stator current spectrums for full symmetry and dynamic eccentricity cases, and demonstrates the harmonics present in each case. The effect of dynamic eccentricity is demonstrating via comparing the current spectrums related to dynamic eccentricity cases with the full symmetry one.

Keywords: current spectrum, dynamic eccentricity, harmonics, Induction machine, slot harmonic zone.

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Authors: N. Lebga, Kh. Bouamama, K. Kassali

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We report first-principles calculation results on the structural and elastic properties of ZnS x Se1−x alloy for which we employed the virtual crystal approximation provided with the ABINIT program. The calculations done using density functional theory within the local density approximation and employing the virtual-crystal approximation, we made a comparative study between the numerical results obtained from ab-initio calculation using ABINIT or Wien2k within the Density Functional Theory framework with either Local Density Approximation or Generalized Gradient approximation and the pseudo-potential plane-wave method with the Hartwigzen Goedecker Hutter scheme potentials. It is found that the lattice parameter, the phase transition pressure, and the elastic constants (and their derivative with respect to the pressure) follow a quadratic law in x. The variation of the elastic constants is also numerically studied and the phase transformations are discussed in relation to the mechanical stability criteria.

Keywords: density functional theory, elastic properties, ZnS, ZnSe,

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Authors: Kamal Haider

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Numerical simulations over landing gear of simplified and partially-dressed configurations with closed cavity have been performed to compute aerodynamically and aeroacoustics parameters using commercial engineering software. The objective of numerical computations is two folds. Firstly, to validate experimental data of newly built nose landing gear and secondly perform high-fidelity calculations using CFD/FW-H hybrid approach, as future engineering challenges need more advanced aircraft configurations such as performance noise and efficiency. Both geometries are used for multi-block structured, and unstructured/hybrid meshed to develop some understanding of physics in terms of aerodynamics and aeroacoustics. Detached Eddy Simulation (DES) approach is employed to compute surface pressure. Also far-field noise calculations have been generated by Ffowcs-William and Hawking solver. Both results of aerodynamics and aeroacoustics are compared with experimental data.

Keywords: landing gear, computational aeroacoustics, computational aerodynamics, detached eddy simulation

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Authors: Piotr Dukalski, Bartlomiej Bedkowski, Tomasz Jarek, Tomasz Wolnik

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The article is concerned with the design of an electric in wheel hub motor installed in an electric car with two-wheel drive. It presents the construction of the motor on the 3D cross-section model. Work simulation of the motor (applicated to Fiat Panda car) and selected driving parameters such as driving on the road with a slope of 20%, driving at maximum speed, maximum acceleration of the car from 0 to 100 km/h are considered by the authors in the article. The demand for the drive power taking into account the resistance to movement was determined for selected driving conditions. The parameters of the motor operation and the power losses in its individual elements, calculated using the FEM 2D method, are presented for the selected car driving parameters. The calculated power losses are used in 3D models for thermal calculations using the CFD method. Detailed construction of thermal models with materials data, boundary conditions and losses calculated using the FEM 2D method are presented in the article. The article presents and describes calculated temperature distributions in individual motor components such as winding, permanent magnets, magnetic core, body, cooling system components. Generated losses in individual motor components and their impact on the limitation of its operating parameters are described by authors. Attention is paid to the losses generated in permanent magnets, which are a source of heat as the removal of which from inside the motor is difficult. Presented results of calculations show how individual motor power losses, generated in different load conditions while driving, affect its thermal state.

Keywords: electric car, electric drive, electric motor, thermal calculations, wheel hub motor

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Authors: Lourenco Camnahas, Eileen Willis, Greg Fisher, Jessie Gunson, Pascale Dettwiller, Charlene Thornton

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Stock-out of pharmaceuticals is a common issue at all level of health services in Timor-Leste, a small post-conflict country. This lead to the research questions: what are the current methods used to quantify pharmaceutical supplies; what factors contribute to the on-going pharmaceutical stock-out? The study examined factors that influence the pharmaceutical supply chain system. Methodology: Privett and Goncalvez dependency model has been adopted for the design of the qualitative interviews. The model examines pharmaceutical supply chain management at three management levels: management of individual pharmaceutical items, health facilities, and health systems. The interviews were conducted in order to collect information on inventory management, logistics management information system (LMIS) and the provision of pharmaceuticals. Andersen' behavioural model for healthcare utilization also informed the interview schedule, specifically factors linked to environment (healthcare system and external environment) and the population (enabling factors). Forty health professionals (bureaucrats, clinicians) and six senior officers from a United Nations Agency, a global multilateral agency and a local non-governmental organization were interviewed on their perceptions of factors (healthcare system/supply chain and wider environment) impacting on stock out. Additionally, policy documents for the entire healthcare system, along with population data were collected. Findings: An analysis using Pozzebon’s critical interpretation identified a range of difficulties within the system from poor coordination to failure to adhere to policy guidelines along with major difficulties with inventory management, quantification, forecasting, and budgetary constraints. Weak logistics management information system, lack of capacity in inventory management, monitoring and supervision are additional organizational factors that also contributed to the issue. There were various methods of quantification of pharmaceuticals applied in the government sector, and non-governmental organizations. Lack of reliable data is one of the major problems in the pharmaceutical provision. Global Fund has the best quantification methods fed by consumption data and malaria cases. There are other issues that worsen stock-out: political intervention, work ethic and basic infrastructure such as unreliable internet connectivity. Major issues impacting on pharmaceutical quantification have been identified. However, current data collection identified limitations within the Andersen model; specifically, a failure to take account of predictors in the healthcare system and the environment (culture/politics/social. The next step is to (a) compare models used by three non-governmental agencies with the government model; (b) to run the Andersen explanatory model for pharmaceutical expenditure for 2 to 5 drug items used by these three development partners in order to see how it correlates with the present model in terms of quantification and forecasting the needs; (c) to repeat objectives (a) and (b) using the government model; (d) to draw a conclusion about the strength.

Keywords: inventory management, pharmaceutical forecasting and quantification, pharmaceutical stock-out, pharmaceutical supply chain management

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Authors: Mohammad Sadeghian, Mohsen Sadeghian

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In this paper, planning catamaran and mono-hull vessels resistance and trim in calm waters were considered. Hydrodynamic analysis of fast mono-hull planning vessel was also investigated. For hull form geometry optimization, numerical methods of different parameters were used for this type of vessels. Hull material was selected as carbon fiber composite. Exact architectural aspects were specified and stability calculations were performed, as well. Hydrodynamic calculations to extract the resistance force using semi-analytical methods and numerical modeling were carried out. Free surface numerical analysis of vessel in designed draft using finite volume method and double phase were evaluated and verified by experimental tests.

Keywords: fast vessel, hydrostatic and hydrodynamic optimization, free surface flow, computational fluid dynamics

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Authors: M. A. Okezue, K. L. Clase, S. R. Byrn

Abstract:

The requirement for maintaining data integrity in laboratory operations is critical for regulatory compliance. Automation of procedures reduces incidence of human errors. Quality control laboratories located in low-income economies may face some barriers in attempts to automate their processes. Since data from quality control tests on pharmaceutical products are used in making regulatory decisions, it is important that laboratory reports are accurate and reliable. Zinc Sulphate (ZnSO₄) tablets is used in treatment of diarrhea in pediatric population, and as an adjunct therapy for COVID-19 regimen. Unfortunately, zinc content in these formulations is determined titrimetrically; a manual analytical procedure. The assay for ZnSO4 tablets involves time-consuming steps that contain mathematical formulae prone to calculation errors. To achieve consistency, save costs, and improve data integrity, validated spreadsheets were developed to simplify the two critical steps in the analysis of ZnSO4 tablets: standardization of 0.1M Sodium Edetate (EDTA) solution, and the complexometric titration assay procedure. The assay method in the United States Pharmacopoeia was used to create a process flow for ZnSO₄ tablets. For each step in the process, different formulae were input into two spreadsheets to automate calculations. Further checks were created within the automated system to ensure validity of replicate analysis in titrimetric procedures. Validations were conducted using five data sets of manually computed assay results. The acceptance criteria set for the protocol were met. Significant p-values (p < 0.05, α = 0.05, at 95% Confidence Interval) were obtained from students’ t-test evaluation of the mean values for manual-calculated and spreadsheet results at all levels of the analysis flow. Right-first-time analysis and principles of data integrity were enhanced by use of the validated spreadsheet calculators in titrimetric evaluations of ZnSO₄ tablets. Human errors were minimized in calculations when procedures were automated in quality control laboratories. The assay procedure for the formulation was achieved in a time-efficient manner with greater level of accuracy. This project is expected to promote cost savings for laboratory business models.

Keywords: data integrity, spreadsheets, titrimetry, validation, zinc sulphate tablets

Procedia PDF Downloads 153

Authors: Taher S. Ababneh, Taghreed M. A. Jazzazi, Tareq M. A. Alshboul

Abstract:

The inhibiting action against aluminum corrosion by three derivatives of 1,8-bis (benzylideneamino) naphthalene (BN) Schiff base has been investigated by means of DFT quantum chemical calculations at the B3LYP/6-31G(d) level of theory. The derivatives (CBN, NBN and MBN) were prepared from the condensation reaction of 1,8-diaminonaphthalene with substituted benzaldehyde (4-CN, 3-NO₂ and 3,4-(OMe)₂, respectively). Calculations were conducted to study the adsorption of each Schiff base on aluminum surface to evaluate its potential as a corrosion inhibitor. The computational structural features and electronic properties of each derivative such as relative energies and energies of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) have been reported. Thermodynamic functions and quantum chemical parameters such as the hardness of the inhibitor, the softness and the electrophilicity index were calculated to determine the derivative of the highest inhibition efficiency.

Keywords: corrosion, aluminum, DFT calculation, 1, 8-diaminonaphthalene, benzaldehyde

Procedia PDF Downloads 322

Authors: B. Ghebouli, M. A. Ghebouli, H. Choutri, M. Fatmi, L. Louail

Abstract:

The structural, elastic, electronic and magnetic properties of the diluted magnetic semiconductors MnxCa1-xS in the rock-salt phase have been investigated using first-principles calculations. Features such as lattice constant, bulk modulus, elastic constants, spin-polarized band structure, total and local densities of states have been computed. We predict the values of the exchange constants and the band edge spin splitting of the valence and conduction bands. The hybridization between S-3p and Mn-3d produces small local magnetic moment on the nonmagnetic Ca and S sites. The ferromagnetism is induced due to the exchange splitting of S-3p and Mn-3d hybridized bands. The total magnetic moment per Mn of MnxCa1-xS is 4.4µB and is independent of the Mn concentration. The unfilled Mn -3d levels reduce the local magnetic moment of Mn from its free space charge value of 5µB to 4.4µB due to 3p–3d hybridization.

Keywords: semiconductors, Ab initio calculations, band-structure, magnetic properties

Procedia PDF Downloads 330

Authors: Abu Zafor Sadek

Abstract:

Pharmaceuticals were one of the least impacted business sectors during the corona pandemic as they are the center point of Covid-19 fight. Emergency use authorization, unproven indication of some commonly used drugs, self-medication, research and production capacity of an individual country, capacity of producing vaccine by many countries, Active Pharmaceutical Ingredients (APIs) related uncertainty, information gap among manufacturer, practitioners and user, export restriction, duration of lock-down, lack of harmony in transportation, disruption in the regulatory approval process, sudden increased demand of hospital items and protective equipment, panic buying, difficulties in in-person product promotion, e-prescription, geo-politics and associated issues added a new dimension to this industry. Although the industry maintains a reasonable growth throughout Covid-19 days; however, it has been characterized by both long- and short-term effects. Short-term effects have already been visible to so many countries, especially those who are import-dependent and have limited research capacity. On the other hand, it will take a few more time to see the long-term effects. Nevertheless, supply chain disruption, changes in strategic planning, new communication model, squeezing of job opportunity, rapid digitalization are the major short-term effects, whereas long-term effects include a shift towards self-sufficiency, growth pattern changes of certain products, special attention towards clinical studies, automation in operations, the increased arena of ethical issues etc. Therefore, this qualitative and exploratory study identifies the post-covid-19 landscape of the global pharmaceutical industry.

Keywords: covid-19, pharmaceutical, businees, landscape

Procedia PDF Downloads 79

Authors: Mohammad Ali Badri, Pouya Molana, Amin Rezvanpour

Abstract:

In this paper, planning catamaran and mono-hull vessels resistance and trim in calm waters were considered. Hydrodynamic analysis of fast mono-hull planning vessel was also investigated. In order to hull form geometry optimization, numerical methods of different parameters were used for this type of vessels. Hull material was selected in carbon fiber composite. Exact architectural aspects were specified and stability calculations were performed as well. Hydrodynamic calculations to extract the resistance force using semi-analytical methods and numerical modeling were carried out. Free surface numerical analysis of vessel in designed draft using finite volume method and double phase were evaluated and verified by experimental tests.

Keywords: fast vessel, hydrostatic and hydrodynamic optimization, free surface flow, computational fluid dynamics

Procedia PDF Downloads 496

Authors: Renu Tomar, Hitendra K. Malik, Raj P. Dahiya

Abstract:

Similar to the sound waves in air, plasmas support the propagation of ion waves, which evolve into the solitary structures when the effect of non linearity and dispersion are balanced. The ion acoustic solitary waves have been investigated in details in homogeneous plasmas, inhomogeneous plasmas, and magnetized plasmas. The ion acoustic solitary waves are also found to reflect from a density gradient or boundary present in the plasma after propagating. Another interesting feature of the solitary waves is their collision. In the present work, we carry out analytical calculations for the head-on collision of solitary waves in a magnetized plasma which has dust grains in addition to the ions and electrons. For this, we employ Poincar´e-Lighthill-Kuo (PLK) method. To lowest nonlinear order, the problem of colliding solitary waves leads to KdV (modified KdV) equations and also yields the phase shifts that occur in the interaction. These calculations are accomplished for the uniform and nonuniform plasmas, and the results on the soliton properties are discussed in detail.

Keywords: inhomogeneous magnetized plasma, dust charging, soliton collisions, magnetized plasma

Procedia PDF Downloads 453