Search results for: pharmaceutical calculations

Authors: Saleh Elawgali

Abstract:

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.

Procedia PDF Downloads 399

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

Abstract:

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

Abstract:

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

Procedia PDF Downloads 286

Authors: Manjusha C. Padole, Parag A. Deshpande

Abstract:

Density functional theory calculations were carried out for identification of an active heterogeneous catalyst to carry out Heck coupling reaction which is of pharmaceutical importance. One of the carbonaceous nanomaterials, heterofullerene, was designed for the reaction. Stability and reactivity of the proposed heterofullerenes (C59M, M = Pd/Ni) were established with insights into the metal-carbon bond, electron affinity and chemical potential. Adsorbent potentials of both the heterofullerenes were examined from the adsorption study of four halobenzenes (C6H5F, C6H5Cl, C6H5Br and C6H5I). Oxidative addition activities of all four halobenzenes were investigated by developing free energy landscapes over both the heterofullerenes for rate determining step (oxidative addition). C6H5I showed a good catalytic activity for the rate determining step. Thus, C6H5I was proposed as a suitable halobenzene and complete free energy landscapes for Heck coupling reaction were developed over C59Pd and C59Ni. Smaller activation barriers observed over C59Pd in comparison with C59Ni put us in a position to propose C59Pd to be an efficient heterofullerene for carrying Heck coupling reaction.

Keywords: metal-substituted fullerene, density functional theory, electron affinity, oxidative addition, Heck coupling reaction

Procedia PDF Downloads 224

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

Abstract:

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: Mohammad Sadeghian, Mohsen Sadeghian

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. 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

Procedia PDF Downloads 281

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 347

Authors: Nicholas Jensen

Abstract:

As the effort to create new drugs to treat rare conditions cost-effectively intensifies, there is a need to ensure maximum efficiency in the manufacturing process. This includes the creation of ultracompact treatment forms, which can best be achieved via applications of fundamental laws of physics. This paper reports an experiment exploring the relationship between the forms of Newton's 2ⁿᵈ Law appropriate to linear motion and to transversal architraves. The moment of inertia of three discs was determined by experiments and compared with previous data derived from a theoretical relationship. The method used was to attach the discs to a moment arm. Comparing the results with those obtained from previous experiments, it is found to be consistent with the first law of thermodynamics. It was further found that Newton's 2ⁿᵈ law violates the second law of thermodynamics. The purpose of this experiment was to explore the relationship between the forms of Newton's 2nd Law appropriate to linear motion and to apply torque to a twisting force, which is determined by position vector r and force vector F. Substituting equation alpha in place of beta; angular acceleration is a linear acceleration divided by radius r of the moment arm. The nevrological analogy of Newton's 2nd Law states that these findings can contribute to a fuller understanding of thermodynamics in relation to viscosity. Implications for the pharmaceutical industry will be seen to be fruitful from these findings.

Keywords: Newtonian physics, inertia, viscosity, pharmaceutical applications

Procedia PDF Downloads 117

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

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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 516

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

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Authors: Chand Pasha

Abstract:

A Simple, accurate and precise spectrophotometric method for the quantitative analysis of determination of 5-aminosalicylic acid is described. This method is based on the reaction of 5-aminosalicylic acid with nitrite in acid medium to form diazonium ion, which is coupled with acetylacetone in basic medium to form azo dyes, which shows absorption maxima at 470 nm. The method obeys Beer’s law in the concentration range of 0.5-11.2 gml-1 of 5-aminosalicylic acid with acetylacetone. The molar absorptivity and Sandell’s sensitivity of 5-aminosalicylic acid -acetylacetone azo dye is 2.672 ×104 lmol-1cm-1, 5.731 × 10-3 gcm-2 respectively. The dye formed is stable for 10 hrs. The optimum reaction conditions and other analytical parameters are evaluated. Interference due to foreign organic compounds have been investigated. The method has been successfully applied to the determination of 5-aminosalicylic acid in pharmaceutical samples.

Keywords: spectrophotometry, diazotization, mesalazine, nitrite, acetylacetone

Procedia PDF Downloads 189

Authors: Dairo Jose Hernandez Paez

Abstract:

The quantum theory of atoms in molecules (QTAIM) allows us to obtain topological information on electronic density in quantum mechanical systems. The QTAIM starts by considering the electron density as a continuous mathematical object. On the other hand, the discretization of electron density is also a mathematical object, which, from discrete mathematics, would allow a new approach to its topological study. From this point of view, it is necessary to develop a series of steps that provide the theoretical support that guarantees its application. Some of the steps that we consider most important are mentioned below: (1) obtain good representations of the electron density through computational calculations, (2) design a methodology for the discretization of electron density, and construct the simplicial complex. (3) Make an analysis of the discrete vector field associating the simplicial complex. (4) Finally, in this research, we propose to use the discrete Morse theory as a mathematical tool to carry out studies of electron density topology.

Keywords: discrete mathematics, Discrete Morse theory, electronic density, computational calculations

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Authors: Faroudja Mohellebi, Fayrouz Khalida Kies, Moncef Rezzik El Marhoun, Feriel Yahiat

Abstract:

The purpose of this study is to valorize an agro-food waste (orange peels) by its use as an adsorbent in the treatment of water loaded with pharmaceutical micropollutant present in aquatic environments, oxytetracycline. The tests, carried out in batch mode, made it possible to study the influence on the sorptive capacity of calcined orange peels of several parameters: the contact time, the initial concentration of oxytetracycline, the adsorbent dose, and the initial pH of the solution. The pseudo-second-order model is best adapted to represent the adsorption kinetics. The Langmuir model describes the adsorption isotherm of oxytetracycline. The adsorption is favored in a basic environment.

Keywords: adsorption, emerging pollutants, oxytetracycline, water treatment

Procedia PDF Downloads 154

Authors: Hadi Shamoradifar, Behzad Teimuri, Parviz Parvaresh, Saeed Mohammadi

Abstract:

One of the experimental facilities of the heavy water research reactor is the central test loop (C.T.L). It is located along the central axial line of the vessel, and therefore will highly affect the neutronic parameters of the reactor, so from the neutronics point of view, C.T.L is the most important facility. It is mainly designed for fuel testing, thought other applications such as radioisotope production and neutron activation, can be imagine for it. All of the simulations were performed by MCNPX2.6. As a first step towards C.T.L analysis, the effect of D2O-filled, H2O-filled, and He-filled C.T.L on the effective multiplication factor (Keff.), have been evaluated. According to results, H2O-filled C.T.L has a higher thermal neutron, while He-filled C.T.L includes more resonance neutrons. In the next step thermal and total axial neutron fluxes, were calculated and used as the comparison parameters. The core without C.T.L (C.T.L replaced by heavy water) is selected as the reference case, and the effect of all other cases is calculated according to that.

Keywords: heavy water reactor, neutronic calculations, central test loop, neutron activation

Procedia PDF Downloads 363

Authors: D. K. Maurya, S. M. Saini

Abstract:

We investigate theoretically the electronic and optical properties of YNi₄Si-type HoNi₄Si compound from first principle calculations. Calculations are performed using full-potential augmented plane wave (FPLAPW) method in the frame work 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. Analysis of the calculated band structure of HoNi₄Si 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 Ho-f states peak stands tall in comparison to the small contributions made by the Ni-d and Ho-d states above Fermi level, which is consistent with experiment, in HoNi4Si compound. Our calculated optical conductivity compares well with the experimental data and the results are analyzed in the light of band to band transitions.

Keywords: electronic properties, density of states, optical properties, LSDA+U approximation, YNi₄Si-type HoNi4Si compound

Procedia PDF Downloads 245

Authors: Ahmed H. Amer, A. Amar, Sh. Hamada, I. I. Bondouk, F. A. El-Hussiny

Abstract:

Elastic scattering of α-particles from 9Be and 11B nuclei at different alpha energies have been analyzed. Optical model parameters (OMPs) of α-particles elastic scattering by these nuclei at different energies have been obtained. In the present calculations, the real part of the optical potential are derived by folding of nucleon-nucleon (NN) interaction into nuclear matter density distribution of the projectile and target nuclei using computer code FRESCO. A density-dependent version of the M3Y interaction (CDM3Y6), which is based on the G-matrix elements of the Paris NN potential, has been used. Volumetric integrals of the real and imaginary potential depth (JR, JW) have been calculated and found to be energy dependent. Good agreement between the experimental data and the theoretical predictions in the whole angular range. In double folding (DF) calculations, the obtained normalization coefficient Nr is in the range 0.70–1.32.

Keywords: elastic scattering, optical model, double folding model, density distribution

Procedia PDF Downloads 290

Authors: Mohamed Zellagui, Heba Ahmed Hassan

Abstract:

This paper proposes a new approach for the calculation of short-circuit parameters in the presence of Pulse Width Modulated based Series Compensator (PWMSC). PWMSC is a newly Flexible Alternating Current Transmission System (FACTS) device that can modulate the impedance of a transmission line through applying a variation to the duty cycle (D) of a train of pulses with fixed frequency. This results in an improvement of the system performance as it provides virtual compensation of distribution line impedance by injecting controllable apparent reactance in series with the distribution line. This controllable reactance can operate in both capacitive and inductive modes and this makes PWMSC highly effective in controlling the power flow and increasing system stability in the system. The purpose of this work is to study the impact of fault resistance (RF) which varies between 0 to 30 Ω on the fault current calculations in case of a ground fault and a fixed fault location. The case study is for a medium voltage (MV) Algerian distribution line which is compensated by PWMSC in the 30 kV Algerian distribution power network. The analysis is based on symmetrical components method which involves the calculations of symmetrical components of currents and voltages, without and with PWMSC in both cases of maximum and minimum duty cycle value for capacitive and inductive modes. The paper presents simulation results which are verified by the theoretical analysis.

Keywords: pulse width modulated series compensator (pwmsc), duty cycle, distribution line, short-circuit calculations, ground fault, symmetrical components method

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Authors: Pranav Gunhal., Krish Jhurani

Abstract:

This study tackles the significant computational challenge of predicting excited state dynamics in organic photovoltaic (OPV) materials—a pivotal factor in the performance of solar energy solutions. Time-dependent density functional theory (TDDFT), though effective, is computationally prohibitive for larger and more complex molecules. As a solution, the research explores the application of transformer neural networks, a type of artificial intelligence (AI) model known for its superior performance in natural language processing, to predict excited state dynamics in OPV materials. The methodology involves a two-fold process. First, the transformer model is trained on an extensive dataset comprising over 10,000 TDDFT calculations of excited state dynamics from a diverse set of OPV materials. Each training example includes a molecular structure and the corresponding TDDFT-calculated excited state lifetimes and key electronic transitions. Second, the trained model is tested on a separate set of molecules, and its predictions are rigorously compared to independent TDDFT calculations. The results indicate a remarkable degree of predictive accuracy. Specifically, for a test set of 1,000 OPV materials, the transformer model predicted excited state lifetimes with a mean absolute error of 0.15 picoseconds, a negligible deviation from TDDFT-calculated values. The model also correctly identified key electronic transitions contributing to the excited state dynamics in 92% of the test cases, signifying a substantial concordance with the results obtained via conventional quantum chemistry calculations. The practical integration of the transformer model with existing quantum chemistry software was also realized, demonstrating its potential as a powerful tool in the arsenal of materials scientists and chemists. The implementation of this AI model is estimated to reduce the computational cost of predicting excited state dynamics by two orders of magnitude compared to conventional TDDFT calculations. The successful utilization of transformer neural networks to accurately predict excited state dynamics provides an efficient computational pathway for the accelerated discovery and design of new OPV materials, potentially catalyzing advancements in the realm of sustainable energy solutions.

Keywords: transformer neural networks, organic photovoltaic materials, excited state dynamics, time-dependent density functional theory, predictive modeling

Procedia PDF Downloads 118

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

Abstract:

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

Procedia PDF Downloads 197

Authors: Maria Santana, Jose Estaire

Abstract:

Even though recycling strategies are becoming more important in recent years, there is still a huge amount of industrial by-products that are the disposal of at landfills. Due to the size, possible dangerous composition, and heterogeneity, most of the wastes are located at landfills without a basic geotechnical characterization. This lack of information may have an important influence on the correct stability calculations. This paper presents the results of geotechnical characterization of some industrial wastes disposed at one landfill. The shear strength parameters were calculated based on direct shear test results carried out in a large shear box owned by CEDEX, which has a shear plane of 1 x 1 m. These parameters were also compared with the results obtained in a 30 x 30 cm shear box. The paper includes a sensitive analysis of the global safety factor of the landfill's overall stability as a function of shear strength variation. The stability calculations were assessed for various hydrological scenarios to simulate the design and performance of the leachate drainage system. The characterization was completed with leachate tests to study the potential impact on the environment.

Keywords: industrial wastes, landfill, leachate tests, stability

Procedia PDF Downloads 195

Authors: A. Didaoui, N. Benhalima, M. Elkeurti, A. Chouaih, F. Hamzaoui

Abstract:

The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method show good agreement with xperimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. the intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 03 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that N-(2-Methylphenyl)-2-nitrobenzenesulfonamide molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, Gaussian 03, NLO, N-(2-Methylphenyl)-2-nitrobenzenesulfonamide

Procedia PDF Downloads 549

Authors: N. Khelloul, N. Benhalima, A. Chouaih, F. Hamzaoui

Abstract:

The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method shows good agreement with experimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. The intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 09 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that 2-Chloro-N-(2-methylphenyl) benzamide 2 molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, HOMO, LUMO, NLO

Procedia PDF Downloads 339

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

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We investigate the electronic structure, magnetic and optical properties of the orthorhombic NdMnO3 through density-functional-theory (DFT) calculations using both generalized gradient approximation GGA and GGA+U approaches, the exchange and correlation effects are taken into account by an orbital independent modified Becke Johnson (MBJ). The predicted band gaps using the MBJ exchange approximation show a significant improvement over previous theoretical work with the common GGA and GGA+U very closer to the experimental results. Band gap dependent optical parameters like dielectric constant, index of refraction, absorption coefficient, reflectivity and conductivity are calculated and analyzed. We find that when using MBJ we have obtained better results for band gap of NdMnO3 than in the case of GGA and GGA+U. The values of band gap founded in this work by MBJ are in a very good agreement with corresponding experimental values compared to other calculations. This comprehensive theoretical study of the optoelectronic properties predicts that this material can be effectively used in optical devices.

Keywords: DFT, optical properties, absorption coefficient, strong correlation, MBJ, orthorhombic NdMnO3, optoelectronic

Procedia PDF Downloads 909

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

Abstract:

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

Procedia PDF Downloads 245

Authors: A. Didaoui, N. Benhalima, M. Elkeurti, A. Chouaih, F. Hamzaoui

Abstract:

The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G(d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G(d,p) method show good agreement with experimental X-ray data. The polarizability and first order hyperpolarizability of the title molecule were calculated and interpreted. The intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 03 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that N-(2-Methylphenyl)-2-nitrobenzenesulfonamide molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, Gaussian 03, NLO, N-(2-Methylphenyl)-2-nitrobenzenesulfonamide, polarizability

Procedia PDF Downloads 325

Authors: Miao Yang

Abstract:

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: Meriem Harmel, Houari Khachai

Abstract:

We have investigated the structural, electronic and optical properties of a compound perovskite CsSrF3 using the full-potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). In this approach, both the local density approximation (LDA) and the generalized gradient approximation (GGA) were used for exchange-correlation potential calculation. The ground state properties such as lattice parameter, bulk modulus and its pressure derivative were calculated and the results are compared whit experimental and theoretical data. Electronic and bonding properties are discussed from the calculations of band structure, density of states and electron charge density, where the fundamental energy gap is direct under ambient conditions. The contribution of the different bands was analyzed from the total and partial density of states curves. The optical properties (namely: the real and the imaginary parts of the dielectric function ε(ω), the refractive index n(ω) and the extinction coefficient k(ω)) were calculated for radiation up to 35.0 eV. This is the first quantitative theoretical prediction of the optical properties for the investigated compound and still awaits experimental confirmations.

Keywords: DFT, fluoroperovskite, electronic structure, optical properties

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Authors: M. Saadi, S. E. H. Abaidia, M. Y. Mokeddem.

Abstract:

We present the results of a systematic and comparative study of the bulk, the structural properties, and phonon calculations of aluminum alloys using several exchange–correlations functional theory (DFT) with different plane-wave basis pseudo potential techniques. Density functional theory implemented by the Vienna Ab Initio Simulation Package (VASP) technique is applied to calculate the bulk and the structural properties of several structures. The calculations were performed for within several exchange–correlation functional and pseudo pententials available in this code (local density approximation (LDA), generalized gradient approximation (GGA), projector augmented wave (PAW)). The lattice dynamic code “PHON” developed by Dario Alfè was used to calculate some thermodynamics properties and phonon dispersion relation frequency distribution of Aluminium alloys using the VASP LDA PAW and GGA PAW results. The bulk and structural properties of the calculated structures were compared to different experimental and calculated works.

Keywords: DFT, exchange-correlation functional, LDA, GGA, pseudopotential, PAW, VASP, PHON, phonon dispersion

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Authors: Bashar Al-Sabti, Jehad Harbali

Abstract:

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

Procedia PDF Downloads 95