Browsing Theses and Dissertations (UMKC) by Thesis Advisor "Ching, Wai-Yim"
Now showing items 1-18 of 18
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Ab initio calculations of mechanical, thermodynamic and electronic structure properties of mullite, Iota-alumina and boron carbide
(University of Missouri--Kansas City, 2012-05-22)The alumino-silicate solid solution series (Al₄₊₂xSi₂-2xO₁₀-x) is an important class of ceramics. Except for the end member (x=0), Al₂SiO₅ the crystal structures of the other phases, called mullite, have partially occupied ... -
Ab initio computational applications of electronic structure and spectroscopic Properties of bulk Crystalline materials
(2013)Boron-rich compounds and elemental boron have amazing chemical, physical and mechanical properties, but puzzling structures. The uncertain stoichiometric value of foreign elements in boron-rich compounds greatly influences ... -
Ab initio computational applications to complex biomolecular systems
(University of Missouri--Kansas City, 2012-01-17)A series of biomaterial related systems ― including water and DNA molecules ― have been studied using ab initio (first-principles) methods. By investigating the properties of water as the preliminary step, the hydrogen ... -
Ab Initio Study of Amorphous Zeolitic Imidazolate Framework (A-ZIF) and Pyrophosphate crystals
(2020)Zeolitic imidazolate frameworks (ZIFs) are a rapidly emerging class of versatile porous material with many potential applications. Here, we report the construction of an amorphous ZIF (a-ZIF) model from a near-perfect ... -
Application of Ab Initio Calculations and Molecular Dynamics to Collagen and Brome Mosaic Virus
(University of Missouri--Kansas City, 2016)Molecular Dynamics (MD) simulations are no more accurate than the underlying force field which represents the molecular interactions. In this thesis, we have calculated ab initio atomic partial charges for proteins of ... -
Application of ab initio calculations to collagen and brome mosaic virus
(2014-07-17)In bio-related research, large proteins are of important interest. We study two such proteins. Collagen contains one such protein, the collagen triple-helix, which forms part of the structural matrix for animals, such as ... -
Computational Modeling of a-SiO₂ Nanoparticles and their Electronic Structure Calculation
(2015-08-12)The spherical amorphous silica (a-SiO₂) nanoparticles (NPs) are constructed from a previous continuous random network (CRN) model of a-SiO₂ with the periodic boundary. The models of radii 12 Å, 15 Å, 18 Å, 20 Å, 22 Å, ... -
Deciphering of packing signal hypothesis in bacterophage RNA recognition by the MS2 capsid protein in virus assembly
(University of Missouri -- Kansas City, 2018)MS2 is a classical example of a single-stranded RNA virus for which the genomic RNA plays pivotal roles in the virus assembly process. Multiple dispersed RNA se quence/structure motifs, packaging signals (PSs) varying ... -
Electronic structure and optical properties of layered ternary transition-metal carbides and nitrides
(University of Missouri--Kansas City, 2011-05-20)The electronic structure and optical properties of Ti3AC2 (A=Al, Si, Ge), Ti2AC (A=Al, Ga, In; Si, Ge, Sn; P, As; S), Ti2AlN, M2AlC (M=V, Nb, Cr) and Tan+1AlCn (n=1~4) have been studied using first-principles orthogonalized ... -
Electronic structure and partial charge distribution of doxorubicin under different molecular environments
(2014)Doxorubicin (trade name Adriamycin, abbreviated DOX) is a well-known anthracyclic chemotherapeutic used in treating a variety of cancers including acute leukemia, lymphoma, multiple myeloma, and a range of stomach, lung, ... -
Electronic Stucture of Elemental Boron
(University of Missouri--Kansas City, 2010-12-15)Boron has complex structures in its crystalline forms that lead to a variety of properties. The primary phases of elemental boron are α-B12, t-B50, γ-B28, and β-B106 and are the focus of this thesis. As a preliminary ... -
Electronic, Optical, Structural, and Elastic Properties of MAX Phases and (Cr2Hf)2Al3C3
(2014-09-30)The term “MAX phase” refers to a very interesting and important class of layered ternary transition-metal carbides and nitrides with a novel combination of both metal- and ceramic-like properties that have made these ... -
First Principles Method for Complex Cement Structure and High Entropy Alloys
(2021)The ultimate objective of this dissertation contains two different areas of materials – secondary of Portland cement structure and high entropy alloys (HEAs). Similar concept of the computational method was applied to ... -
Hydrolysis and aqueous corrosion of silicate and aluminosilicate glasses via ab initio molecular dynamics simulation
(2021)Hydrolysis and aqueous corrosion of glass is a complex and puzzling phenomenon. Although many endeavors have been made to investigate corrosion in glass, it is still an open question with many unanswered fundamental issues. ... -
Molecular mechanism, binding free energy, and sequence selectivity of intercalation of doxorubicin and DNA
(2021)Many drugs interact noncovalently with DNA either by groove binding or intercalation. Intercalation is a key process in drug discovery and biosensor development. Doxorubicin (DOX) is an intercalator drug that treats a wide ... -
Structure and Mechanical Properties of Cement and Intermetallic Compounds via ab-initio Simulations
(2015)Calcium silicate hydrates comprise a class of minerals formed synthetically during Portland cement hydration or naturally through various geological processes. The importance of these minerals is immense since they are the ... -
Structure and Physical Properties of Hydrogrossular Mineral Series
(2015)The mineral hydrogrossular series (Ca₃Al₂(SiO4)₃₋ₓ(OH) ₄ₓ; 0 ≤ x ≤ 3) are important water bearing minerals found in the upper and lower part of the Earth’s mantle. They are vital to the planet’s hydrosphere under different ... -
A Study of EMI-TFSI Using Current Sensing Atomic Force Microscopy
(University of Missouri--Kansas City, 2018)A current sensing atomic force microscope was employed to find simultaneous force-distance and current-distance curves for the ionic liquid EMI TFSI on HOPG. These current curves, found at various voltage biases were ...