Theoretical and Applied Physics
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This collection belongs to the Masters graduands of Theoretical and Applied Physics department in AUST . They are rigorous research work in different areas under this field of study, which can be applied and used to solve identified Scientific problems.
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First Principle Study: Absorption of Molecular Hydrogen Sulphide on Gold Clusters
(20091113)We present theoretical results of the study of H 2 S adsorption on gold cluster Au n (n = 1, 5) using density functional theory with PerdewBurkeErnzerhof (PBE) exchangecorrelation energy functional. Minimum energy ...

Ab Initio Density Study of N and O Coadsorption on Pt(100) and Pt(111)
(20091113)We have used ab initio density functional theory to study the coadsorption of N and O on Pt(100) and Pt(111) surfaces. Our calculations show that on Pt(100) the most favourable site is the hollow site for N and the bridge ...

Fundamentals of Laser Dynamics
(20130513)The thesis presents the modeling and simulation of three types of lasers namely; Semicondoctor laser, Solid state laser and CO 2 laser. The rate equations were derived and simulated to examine the dynamic behaviour of the ...

The Design of an OnChip Silicon Photonic Diode
(20130513)This work presents numerical calculation of electromagnetic waves in unidirectional onchip silicon optical diodes. An original optical diode, designed by Wang et. al. [Opt. Express. 19, 2694826955 (2011)], is based on ...

Simulation of Carbon Nanotube Growth
(20130513)The basic understanding of the underlying techniques of growing Carbon Nanotubes (CNTs) with a specific chirality is still obscure and needs to be understood so as to properly harness its potentials. Using both Classical ...

ElectroMagnetic Duality, Magnetic monopoles and Topological Insulators
(20130513)The Maxwell equations of electrodynamics acquire an additional symmetry if one assumes the existence of hypothetical particlesmagnetic monopoles, carrying a magnetic charge. The additional internal symmetry is the ...

Femtosecond Laser Surface Texturing of Materials for Various Applications
(20130513)Femtosecond lasers represent an electromagnetic field with field intensities approaching and even exceeding atomic binding field. When irradiated on a target, the material responses change from linear to nonlinear within ...

Nonlinear Effect inflow in Porous Duct
(20130513)In general, it is assumed in some non viscous flows that the flow velocity is constant at a crosssection. In this thesis, If we impose more realistic boundary conditions by, for example, introducing viscosity,and suction ...

Influence of Molecular Polarizability on the Active Layer of Organic Photovoltaic Cells: A case study of Poly(3hexylthiophene)
(20130513)The complexity of the microstructure of the active layer in organic photo voltaics (OPVs) poses a unique challenge in improving the efficiency of OPV devices. Molecular dynamics (MD) simulation provides a direct route ...

Surface Modification of Polymeric Biomaterials for Cell/Tissue Integration
(20160617)This thesis presented the surface modification of polydimethyl siloxane (PDMS) to enhance surface wettability and surface roughness. Physical and chemical modifications were performed on cured surfaces of PDMS and PDMSbased ...

Optical Properties of Metal Clusters from First Principles Calculations
(20160617)Ground State structures of neutral Copper clusters Cu N =3−6 were generated and optimised within the framework of the Density Functional Theory (DFT) using Generalised Gradient Approximation (GGA) and ultrasoft pseudopotential. ...

Analysis of Magneto Hemodynamics of Blood in a Stenosed Artery
(20160617)Human body responds to physical activities, external temperature, external magnetic field, and other factors by homeostatically adjusting its blood flow in order to deliver nutrients such as oxygen and glucose to every ...

Ultrafast Xrays Imaging For Medical Physics
(20160617)In this thesis we explored the production of highly coherent and energetic extreme ultra violet(XUV) radiation through the process of high harmonic generation(HHG). HHG is a process by which a ultrashort laser pulse interact ...

Towards a New ExchangeCorrelation Density Functional for more Accurate Band Gap Predictions
(20160617)DensityFunctional Theory (DFT) offers a simplification to electronic structure problems by using the electron density instead of the wavefunction. Unlike the wavefunction which is a function of 3N variables (excluding ...

Thermodynamic Analysis of Unsteady Mhd Boundary Layer Flow With Slip Over a Permeable Surface
(20160612)Magnetohydrodynamics (MHD) boundary layer flow problems have become important in industrial manufacturing processes such as plasma studies, chemical engineering, electrochemistry, polymer processing, petroleum industries, ...

Limiting Efficiency of Perovskite Solar Cells
(20141215)The power conversion efficiency of perovskite solar cells has risen from as low as 3.8% to as high as 19.3% in just five years with yet a projected value of over 20% in the next few years by experimentalists. Such a ...

Development of a Correction Term for the Kinetic Energy Density Functional
(20141215)Density functional theory (DFT) is a useful theoretical and computational tool for electronic structure calculations, which form the basis for the classification of materials into conductors, semiconductors or insulators. ...

Molecular Dynamics Simulation of Transport of Encapsulated Drug Through a Lipid Bilayer
(20141215)Most anticancer drugs are polar, cytotoxic and have complicated structures which cause difficulty in their penetration through the cell membrane. This presents a serious problem in chemotherapy. Is it possible to use carbon ...

Performance Optimization of Tin Halide Perovskite Solar Cells Via Numerical Simulation
(20141215)Organicinorganic hybrid perovskite solar cells have attracted great attention in the photovoltaic research community in recent years due to its ease of processing, low cost of production, superb lightharvesting ...

SimulationBased Model Thermal Ablation of Prostate Cancer Using High Intensity Focused Ultrasound
(20141220)The use of High Intensity Focused Ultrasound (HIFU) in the medical treatment of cancer has attracted scientists and engineers with interest in achieving the most financially affordable but yet curative methods of curing ...