Browsing Library by Author "Kroll, Peter"
Now showing items 1-13 of 13
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APPLICATION OF DFT-DERIVED RELATIONSHIPS BETWEEN CHEMICAL ENVIRONMENT AND ²⁹Si NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY TO DETERMINE STRUCTURE IN SILICON OXYCARBIDE CERAMICS
Nimmo, John Paul; 0000-0001-6167-3514 (2017-05-15)Silicon oxycarbide (SiCO) is an amorphous ceramic material widely used in industrial applications, for its useful electronic and biologically-compatible properties.1-3 SiCO is resistant to crystallization, remaining amorphous ... -
Computational materials chemistry: from polymer precursors to ceramics and high-pressure materials
Haseen, Shariq; 0000-0002-2132-1167 (2022-08-17)With advances in computing power, the field of computational chemistry has flourished. Using current computational resources, atomistic simulations of billion atoms and trillions of atoms have been performed. Computational ... -
COPPER-BASED TERNARY OXIDE SEMICONDUCTORS FOR SOLAR ENERGY CONVERSION AND ENVIRONMENTAL REMEDIATION
Hossain, Mohammad Kabir; 0000-0002-2262-6181 (2019-09-04)Photoelectrochemical (PEC) water splitting using inorganic semiconductors is a promising approach to convert sunlight into sustainable fuels. However, many scientific and engineering challenges need to be overcome before ... -
Crystalline SiCO: Implication On Structure And Thermochemistry Of Ternary Silicon Oxycarbide Ceramics
Bodiford, Nelli (Chemistry & Biochemistry, 2014-09-17)The need for innovative refractory materials - materials that can sustain extreme temperatures - has been constantly growing within the modern industries. Basic requirements for usage at ultra-high-temperatures have been ... -
A diffusionless transformation path relating Th₃P₄ and spinel structure opportunities to synthesize ceramic materials at high pressures
Goswami, Arindom (Chemistry & Biochemistry, 2012-04-11)Physical properties of solids at high pressure hold the key to many interesting questions in earth and planetary sciences, as well as in applied sciences. At high pressure, most ambient-pressure materials become unstable ... -
IMPROVED FISCHER-TROPSCH SYNTHESIS BY THERMAL MANAGEMENT OF THE CATALYST
Jafari Ghoreshi, Seyed Amir; 0000-0003-3902-7086 (2021-08-10)The research in this dissertation consists of a novel catalyst design which is aimed at helping manage the temperature instabilities and heat-transfer within a catalyst particle and maintaining an isothermal temperature ... -
Investigation of Computational Determination of Elastic Properties for Silicon Nitride and Silicon Carbonitride Materials
West, Timothy Aaron; 0000-0003-2324-5775 (2020-08-10)Silicon nitride and silicon carbonitride materials are versatile materials exhibiting useful properties at high temperatures and pressures. This study investigates the use of molecular dynamics simulations to determine ... -
NOVEL METHODS FOR IDENTIFICATION OF POSTTRANSLATIONAL LIPID MODIFIED PROTEINS BY MASS SPECTROMETRY
Bhawal, Ruchika P. (2015-12-02)Study of posttranslational modifications (PTMs) is very important for developing potential new drugs for the treatment of several diseases. Posttranslational lipid modifications are major PTMs which help proteins to anchor ... -
Reactive Atmosphere Pyrolysis(RAP) of Silicon Carbo Nitride (SiCN)
Hande, Akshada Bharat; 0009-0001-9682-4092 (2023-08-17)Polymer Derived Ceramics (PDCs) are synthesized by converting liquid polymer precursors into ceramics through controlled pyrolysis. This study focuses on silicon carbonitride (SiCN) ceramics obtained from Ceraset Polysilazane ... -
STRUCTURE AND PROPERTY CALCULATIONS OF AMORPHOUS CERAMICS AND GLASSES USING DENSITY FUNCTIONAL THEORY CALCULATIONS AND EMPIRICAL POTENTIAL MOLECULAR DYNAMIC SIMULATIONS
Dasmahapatra, AtreyiThe work in this thesis involves modeling amorphous ceramics and glasses using the tools of DFT and classical MD. Systems investigated include: metal-silicate glasses (in particular HfO2- SiO2), composite coatings (comprising ... -
Structure Modeling and Property Calculations of Amorphous Materials
Ponomarev, Ilia; 0000-0002-3321-6671 (2019-05-16)The demand in discovery of novel materials for a seemingly infinite list of applications is growing year by year. Even though it’s not uncommon to find the application for the material after its discovery upon experimentally ... -
SYNTHESIS AND CHARACTERIZATION OF POROUS AND DENSE SILICON OXYCARBIDE (SiCO) MATERIALS
Aguirre-Medel, Susana Isabel; 0000-0002-7363-9740 (2019-08-09)In the field of materials discovery, the appearance of Polymer Derived Ceramics (PDC’s) over 30 years ago represents a breakthrough in materials science and development. The PDC route represents significant advantages in ... -
TEMPERATURE-PRESSURE PHASE DIAGRAMS OF METAL NITROGEN COMPOUNDS THROUGH DENSITY FUNCTIONAL THEORY COMPUTATIONS AND THERMODYNAMIC CALCULATIONS
Alkhaldi, Hanof (2021-12-20)The need for novel materials for new generations of applications is growing tremendously. One of many pathways to attain new materials is the route of high pressure synthesis. A particular active area in this high–pressure ...