http://repository.aust.edu.ng/xmlui/handle/123456789/403 This collection contains Masters thesis of the Materials Science and Engineering Students from 2009-2024 2026-04-20T12:57:58Z http://repository.aust.edu.ng/xmlui/handle/123456789/5153 Computational Insight into Graphene Functionalization for DNA-Sequencing Application: A DFT Approach Adnan, Aliyu Most diseases such as cancer, gene mutation or infections among humans are due to DNA nucleotides mis-sequence. Deoxyribonucleic acid (DNA) is vital in life science and its sequence detection is imperative in the field of disease diagnosis, forensic sciences, and genomics systems; making materials design for DNA identification very crucial. Two dimensional materials such as graphene doped with some hetero-atoms have been explored for DNA nucleobase detection, but the role of functional groups remain unclear. This study investigates the influence of functional groups in the discrimination of DNA nucleotides: Adenine(A), Guanine (G), Thymine (T) and Cytosine (C). Herein, we studied how functional groups like carboxylate, nitrile, alcohol, amine, amide, methyl-iodide, aldehyde, methyl fluoride, ketone, methyl-bromide, methyl-chloride, ester, methyl-acid iodide, ether, methyl acid fluoride, methyl-acid chloride, methyl-acid bromide and carboxylic acid improve the adsorption capacity of DNA nucleotides onto graphene sheet. The stable configurations of DNA bases adsorbed onto the graphene surface were investigated using spartan student software and density functional theory (DFT) for quantum chemical calculations. The adsorption energies and band gaps were determined during interaction. Our findings reveal that nine (9) of functional groups namely: Methyl-Carboxylic Acid, Methyl-Ester, Methyl-Ketone, Methyl-Ether, Methyl-F, Methyl-I, Acid-F, Amine and Amide are more promising in the DNA sequencing process based on their appreciable quantum chemical parameters such as highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), chemical hardness and softness as well as electrophilicity index. These functional groups have higher affinity for some specific DNA bases. However, the adsorption energies of functionalized graphene-based material (ranging from -0.5 to -3.0) has underscored the that of pristine graphene-based materials (ranging from -0.1 to -0.3 eV) and this is an indicator that, common practice of doping heteroatoms or semiconductor atoms are not the only reliable approach of enhancing 2D-materials for DNA sequencing application, since functionalized graphene-based materials have the potential of competing with doped non-functionalized nano-sheet and nano pore graphene-based material. The relative adsorption energies hierarchy of nucleotides obtained agrees with previous findings reported in the literature. Our findings confirm the potential of computational methods to predict functionalized graphene’s selectivity in discriminating DNA nucleotides, offering a promising avenue for identifying mutations driving tumour growth, predicting prognosis and guiding targeted therapies tailored to the unique genetic profile of each patients’ disease. Main Thesis 2024-06-10T00:00:00Z http://repository.aust.edu.ng/xmlui/handle/123456789/5144 Implantable Resorbable and Non Resorbable Magnetite Nanocomposite For Localize Drug Delivery and Hyperthermia in Breast Cancer Treatment. Onyekanne, Maria Chinyerem The work presents the comparative studies of the potentials of the implantable magnetite nanocomposites of both resorbable and non-resorbable localized treatment of breast cancer through hyperthermia. Magnetite reinforced polydimethylsiloxane and Polycaprolactone composites were simulated. The in - vivo temperature profiles and thermal doses were investigated by the use of a 3D finite element method (FEM) model to simulate the heating of breast tissue. Heat generation was calculated using linear response theory model. The generated heat in these cases is also seen to be enough to serve as the transition temperature for the thermosensitive drug loaded hydrogel embed in the device with micro channels for release since the drug release kinematic of the gel occurs between 37deg C and 45deg C.The work also presents the mechanical failure of the materials under tension using simulations and analytical techniques. Abaqus software was used in the study, the implication of the results were then discussed for the development of implantable devices for both localized treatment of breast cancer. Main Theses 2017-05-09T00:00:00Z http://repository.aust.edu.ng/xmlui/handle/123456789/5143 Kinetics and Controlled Localized Drug Release From Chitosan-Ascorbic Acid Complex Based Microparticles For Potential Treatment of Triple Negative Breast Cancer Nwazojie, Chukwudalu Clare Triple Negative Breast Cancer (TNBC) is the most predominant form of breast cancer among women of African descent. Breast cancers affects many women globally and the existing treatment methods, such as chemotherapy, have not been very effective due to the side effects on normal cells. A localized method of drug delivery has been envisaged as an ideal way of selectively killing the cancer cells while reducing the side effects on normal cells. Chitosan (CS) has been shown to be an effective drug carrier. However, it requires internalization by cells to potentiate the effect of the drug upon drug release inside the cell. Ascorbic acid (AA) is transported into many cells through the sodium-dependent vitamin c transporters (SVCTs) on the surface of the cells. Thus, chemically complexing CS with AA and using this to encapsulate drugs may facilitate the entry of drug-loaded microparticles of CS-AA complexes into cancer cells and subsequent drug release inside the cells. In this study, we explore the CS-AA complexes to facilitate the cellular internalization of CS-AA microspheres used to encapsulate Prodigiosin (PG) and Paclitaxel (PTX). Following the production of CS-AA complexes, single emulsion (water/oil) technique was used to synthesize CS-AA microparticles with encapsulated PG at varying concentrations. The microparticles are characterized using FTIR, DSC, TGA, UV-Vis and SEM. The Higuchi and Korsmeyer-Peppas kinetic models were deployed to study the drug release kinetics. This study demonstrates that microparticles of CS-AA complexes with encapsulated PG and PTX can be synthesized for potential targeting of breast cancer tumours. Main Thesis 2018-12-10T00:00:00Z http://repository.aust.edu.ng/xmlui/handle/123456789/5131 Mechanical Performance of PVA/PAN Complexed with Aluminium Oxide (Al2O3) Nanopaticles for Solid Polymer Electrolyte Daudu, Suleiman Danjuma Interest in solid polymer blends has increased due to the demand for flexible, lightweight, and long-lasting energy devices. Traditional lithium-ion batteries contain liquid electrolytes that pose a serious safety risk since they are chemically unstable due to the presence of carbonates, which are highly volatile and combustible. Thus, there is a need for the creation of solid-state electrolytes with reliable mechanical properties and a focus on safety and the environment. In this project, a polymer matrix of polyvinyl alcohol/polyacrylonitrile and aluminum oxide nanoparticles is combined together. To examine the solid polymer blend, A Fourier transform infrared resonance is used to characterize the produced films. Tensile testing and nanoindentation methods were used to measure the mechanical properties of the flexible films. polyvinyl alcohol/polyacrylonitrile based matrix with 7wt.% Al2O3 nano particle displayed the best tensile properties having a tensile strength, young’s modulus, Ductility and a toughness of 1.062 MPa, 1.01 MPa, 288.4% and 23.5 KJ/m3 respectively. However, the polymer based matrix with 10 wt% Al2O3 shows the highest value of Hardness and reduced modulus of 214.71 MPa and 6.19 GPa respectively as compared to the other compositions that was investigated. Main Thesis 2022-11-10T00:00:00Z