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Gas Evolution Of A Nickel-Zinc Cell, Niklas Landgraf
Gas Evolution Of A Nickel-Zinc Cell, Niklas Landgraf
MSU Graduate Theses
Batteries are a foundational technology in some of the industries most essential to humanity. Often, their advancement to achieve better performance impacts human lives positively. There are a wide variety of battery chemistries that have been utilized, and the differences in their properties have caused them to be used in many distinct niche applications. Nickel-Zinc (NiZn) batteries are desirable because of their recyclable materials, high cell voltage, and high cycle-life. However, it experiences undesirable shape-change of its electrode materials and gas production due to the electrolysis of the aqueous electrolyte. These can lead to a decrease in capacity over many …
Inorganic Chemical Reasoning Skills: An Exploratory Study Into Understanding Students’ Choices And Thought Processes, Hannah P. Thompson
Inorganic Chemical Reasoning Skills: An Exploratory Study Into Understanding Students’ Choices And Thought Processes, Hannah P. Thompson
MSU Graduate Theses
Predicting the products of reactions is a fundamental skill for practicing inorganic chemists. However, the current knowledge of the strategies that students use to solve them is limited. Presumably, instructors of inorganic chemistry courses give complete-the-reaction assessment items hoping that students will use their knowledge of inorganic concepts to solve them; but it is conceivable that a successful student could use heuristics or domain general problem-solving methods. I proposed this study to determine which strategies were used by students when solving complete-the-reaction tasks in inorganic chemistry, and also to make qualitative connections between strategy and accuracy. This was done in …
Structural Engineering Of Thermostable Fluorescent Proteins Tgp-E And Ytp-E And Crystal Structure Of Tgp-E, Matthew Ryan Anderson
Structural Engineering Of Thermostable Fluorescent Proteins Tgp-E And Ytp-E And Crystal Structure Of Tgp-E, Matthew Ryan Anderson
MSU Graduate Theses
Thermostable fluorescent proteins, such as thermal green protein (TGP) and yellow thermal protein (YTP), could be used as biosensors to monitor cellular activity and as a fusion tag to monitor a protein of interest. The use of fluorescent proteins can sometimes be limited in certain organelles with low pH and in thermophilic organisms. This research aims to improve the thermal stability of TGP and YTP. TGP was created from a synthetically derived eCGP123 protein to improve solubility by substituting residues on the positively charged b- barrel surface with negatively charged glutamate (E) at Los Alamos National Lab. YTP was developed …
Computational Comparison Of Platinum, Base Metals, And Binary Intermetallic Compounds’ Efficiency In Hydrogenation Catalysis, Lauren M. Sayler
Computational Comparison Of Platinum, Base Metals, And Binary Intermetallic Compounds’ Efficiency In Hydrogenation Catalysis, Lauren M. Sayler
MSU Graduate Theses
In the petroleum industry, platinum is used as a catalyst in hydrogenation reactions during petroleum refining. Although platinum is extremely effective as a catalyst, it is expensive. This is an investigation into platinum and what characteristics make it so efficient, with the end goal of finding intermetallic compounds composed of base metals that are as effective in hydrogenation catalysis. The metals used in this investigation are Fe, Co, Ni, Mo, and W. The research performed here is computational and used to support and direct decisions made in the laboratory. The computation is first-principle, which is accomplished using Vienna Ab initio …
Impact Of Sample Conditions On Dna Phosphodiester Backbone Bi/Bii Conformational Equilibrium Dynamics, Autumn C. Pilarski
Impact Of Sample Conditions On Dna Phosphodiester Backbone Bi/Bii Conformational Equilibrium Dynamics, Autumn C. Pilarski
MSU Graduate Theses
DNA damage, such as single base lesions and mismatches, is highly prevalent within cells. If these DNA damage events are not repaired, they could lead to mutations and thus disease and cancer. Intricate repair mechanisms are in place to fix these damage events, one such being Base Excision Repair (BER) and associated enzyme: Thymine DNA Glycosylase (TDG). The first step of this repair process, recognition of the lesion by TDG, is not well understood. The following thesis presents results to better understand the fundamental biophysical question of how a DNA lesion within a mismatch context is recognized in a million …
The Future Of Alternative Energy? Simulating Methyl Stearate Pyrolysis Via Molecular Dynamic Processes, Sarah J. Adeoye
The Future Of Alternative Energy? Simulating Methyl Stearate Pyrolysis Via Molecular Dynamic Processes, Sarah J. Adeoye
MSU Graduate Theses
The process of extracting and refining crude oil is both expensive and environmentally hazardous. The synthesis of biodiesel sourced from vegetable oils is a renewable process and less hazardous to the environment. Therefore, we seek to understand the pyrolysis procedure at an atomic level in hopes of optimizing future fuel viability. Herein, I analyze methyl stearate (a component of biodiesel) using an in-house database of ab initio trajectories, each simulating 1.0 ps (with 1.0 fs resolution). These jobs were observed for significant bond-breaking/forming events, the type of fragments produced, and the exact position and time for each event. Statistical analysis …
Renewable Fuels: Molecular Dynamics Investigations Into Pyrolysis Of Methyl Linoleate, Elson Osakpolor Eguaosa
Renewable Fuels: Molecular Dynamics Investigations Into Pyrolysis Of Methyl Linoleate, Elson Osakpolor Eguaosa
MSU Graduate Theses
With the rapid depletion of the world’s supply of fossil fuels, especially petroleum products, petroleum prices have risen by approximately 800% between the 1970s and now and are projected to continue rising. It is also expected that the world’s consumption of energy will increase commensurate with its growing population. Although biodiesel is a good renewable alternative, it has its limitations including high production costs and poor low-temperature performance. We seek to improve conventional biodiesel with pyrolysis to produce low molecular-weight compounds with high energy densities. Understanding the pyrolysis path on the atomic scale is key as it will allow us …
Optimizing The Fluorescent Quantum Yield Of Carbon Dots, Megan B. Prado
Optimizing The Fluorescent Quantum Yield Of Carbon Dots, Megan B. Prado
MSU Graduate Theses
Carbon dots (CDs) are a subclass of carbon nanomaterials that exhibit unique properties of fluorescence, photostability, low toxicity, and biocompatibility. These unique properties have enabled numerous applications including biosensing, heavy-metal detection, and pH-sensing, among others. Their optical properties can be modified via doping to produce increasingly fluorescent CDs after appropriate purification. Herein, doped CDs were synthesized in four bottom-up methods for comparison using sucrose or citric acid as carbon precursors. Varying hetero-atom dopants (N, S, B) were used in differing molar ratios. The pH-dependent fluorescence and fluorescent quantum yield (QY) were measured for each sample. Characterization was conducted using Fourier-Transform …
The Synthesis And Characterization Of Pb(Ii) Cyanoximates, Patricia Mcdaniel
The Synthesis And Characterization Of Pb(Ii) Cyanoximates, Patricia Mcdaniel
MSU Graduate Theses
A new series of Pb(II) cyanoximates were synthesized and characterized by elemental analysis (C, H, N, S), IR spectroscopy, thermal analysis, and X-ray crystallography. The goal was to synthesize compounds with a PbL2 (L= selected known chelating cyanoximes) composition for use as potential new non-linear optical (NLO) materials, specifically second harmonic generators (SHG), which must belong to non-centrosymmetric space groups. A desktop procedure using Pb2+ is chosen due to its typically active 6s2 lone pair of electrons, which are known to distort central polyhedra. A 1:2 ratio of Pb(II) to ligand were used to synthesize bulk products …
Synthesis And Characterization Of Chitosan Derivatives Intended For Gene Delivery Applications, Alex M. Mcmullen
Synthesis And Characterization Of Chitosan Derivatives Intended For Gene Delivery Applications, Alex M. Mcmullen
MSU Graduate Theses
Chitosan has been studied as a non-viral vector capable of efficient gene delivery due to its favorable properties such as biodegradability, biocompatibility, and is non-toxic to mammalian cells. Incorporating electrostatic interactions in non-viral vectors enhance the vector permeability. This work focuses on two parts. Firstly, cationic chitosan derivatives were synthesized using quarternary ammonium and phosphonium groups. This was achieved by coupling carboxylic acid ligands with these quarternary groups to chitosan through an amide bond. The carboxylic acid ligands were synthesized from 4-methylbenzoic acid and either triethyl phosphine or triethyl amine. The ligand was then attached to chitosan through an amide …
Characterization Of Nanoparticles Using Inductively-Coupled Plasma Mass Spectrometry, Jabez D. Campbell
Characterization Of Nanoparticles Using Inductively-Coupled Plasma Mass Spectrometry, Jabez D. Campbell
MSU Graduate Theses
Nanomaterials are a relatively new class of materials that have many applications which span a wide host of fields from medical products to consumer products. The possible compositions and forms of nanomaterials are just as varied as the applications. Therefore, a versatile characterization method is needed for researchers and regulators alike to ensure nanomaterials are properly used. Single Particle Inductively Coupled Plasma Mass Spectrometry (SP-ICP-MS) is a functional method that could fill the characterization need in the nanomaterial research field. Using data from both SP-ICP-MS tests and data from literature established characterization methods, the viability of making SP-ICP-MS the standard …
Synthesis And Characterization Of Antimony Cyanoximates For Microbiological Studies, Seth Adu Amankrah
Synthesis And Characterization Of Antimony Cyanoximates For Microbiological Studies, Seth Adu Amankrah
MSU Graduate Theses
Antibiotic-resistant pathogenic microorganisms (such as MRSA and alike) represent a real and significant threat to the health and wellbeing of the general population. The search for new compounds of non-antibiotic nature that act as antimicrobial agents is an important task with obvious practical applications in the biomedical field. Metal-based coordination and organometallic compounds that demonstrate antimicrobial activity was found to exhibit a completely different mode of action compared to antibiotics. That suggests the absence of the mechanism of developing tolerance to these types of compounds at least for 30 - 40 years. Thus, there are numerous organotin (IV), silver (I), …
Expression, Purification And Characterization Of The Human Cytochrome P450 Enzyme 4x1 (Cyp4x1) Using Substrate Binding Affinity, Metabolic Assays And Protein Crystallization, Olusegun Adeolu Idowu
Expression, Purification And Characterization Of The Human Cytochrome P450 Enzyme 4x1 (Cyp4x1) Using Substrate Binding Affinity, Metabolic Assays And Protein Crystallization, Olusegun Adeolu Idowu
MSU Graduate Theses
The human cytochrome P450 enzyme 4X1 (CYP4X1) is among the “orphan” cytochrome P450 meaning there is much unknown about its structure, biological function, and regulation in literature study. Scientific work on this protein has primarily been on identifying its physiological functions and expression sites. A recent study found 2 substrates (arachidonic acid and anandamide) catalyzed by the enzyme. Expression in humans appears to be primarily in the brain, prostate, lungs, and neurovascular systems and research has linked the protein as a potential chemotherapy target in brain cancer. So far, only a few inhibitors have been identified. The goal …
Characterization Of Lamellar Liquid Crystal Emulsifiers In Topical Creams Containing A Novel Solvent, Melinda Joanna Sutton
Characterization Of Lamellar Liquid Crystal Emulsifiers In Topical Creams Containing A Novel Solvent, Melinda Joanna Sutton
MSU Graduate Theses
Diethylene glycol monoethyl ether (DEGEE) is a promising solvent component in topical cream formulations due to its superior solubilizing abilities with certain active pharmaceutical ingredients. One of the goals of this study is to characterize the effects of pH on the physical and chemical stabilities of topical cream formulations containing particularly high concentrations of DEGEE by characterizing a full topical pH profile of 3.5 – 9.0. The second goal is to evaluate the presence, amount, and characteristics of lyotropic liquid crystals (LLCs), molecularly structured in a lamellar phase, in a model cream emulsion utilizing polarized light microscopy (PLM). The presence …
Physiological, Biochemical, And Metabolic Responses Of Wheat (Triticum Aestivum) Exposed To Perfluorooctanesulfonic Acid (Pfos), Polycarp Chidiebere Ofoegbu
Physiological, Biochemical, And Metabolic Responses Of Wheat (Triticum Aestivum) Exposed To Perfluorooctanesulfonic Acid (Pfos), Polycarp Chidiebere Ofoegbu
MSU Graduate Theses
The effects of perfluorooctanesulfonic acid (PFOS) on agricultural plants is a serious environmental concern that needs to be addressed. PFOS is a member of a class of organic chemical compounds known as per and polyfluoroalkyl substances (PFAS). These compounds are utility chemicals in household, commercial, and industrial items, but have become environmental contaminants of global concern. Full lifecycle and short-term exposure studies of wheat grown in soil amended with 0, 25, and 50 mg/kg PFOS were conducted to assess the impacts of PFOS on wheat. PFOS uptake analysis, physiological assays, elemental analysis, and metabolomics were carried out in the full …
Identification Of Chemical Structures And Substructures Via Deep Q-Learning And Supervised Learning Of Ftir Spectra, Joshua D. Ellis
Identification Of Chemical Structures And Substructures Via Deep Q-Learning And Supervised Learning Of Ftir Spectra, Joshua D. Ellis
MSU Graduate Theses
Fourier-transform infrared (FTIR) spectra of organic compounds can be used to compare and identify compounds. A mid-FTIR spectrum gives absorbance values of a compound over the 400-4000 cm-1 range. Spectral matching is the process of comparing the spectral signature of two or more compounds and returning a value for the similarity of the compounds based on how closely their spectra match. This process is commonly used to identify an unknown compound by searching for its spectrum’s closes match in a database of known spectra. A major limitation of this process is that it can only be used to identify …
Stimuli Responsive Dye-Containing Peg-Pla Block Copolymer Micelles And Computationally Assisted Design Of A Stapled Peptide Bundle, Tyler L. Odom
Stimuli Responsive Dye-Containing Peg-Pla Block Copolymer Micelles And Computationally Assisted Design Of A Stapled Peptide Bundle, Tyler L. Odom
MSU Graduate Theses
In this thesis, I report the preparation and characterization of dye-containing PEG-b-PLA block copolymer micelles and the computational design of a novel coiled-coil peptide bundle. The PEG-b-PLA micelles encapsulate hydrophobic molecules into their core and have strong potential as nanocontainers or delivery vesicles. In theory, these internalized molecules can be released upon exposure to mechanical forces that disrupt the micellar structures. This force-responsive nature is one of the inherent properties of micellar systems. However, there is a stark lack of research that utilize this property in applications. Along those lines, I have studied the behavior of …
Investigation Of The Interface Reactions Of Ion Selective Electrode Membranes Using Chromatographic And Spectroscopic Analyses Of Erbium(Iii) Tetraphenylporphyrin, Alexis Rae Miller
Investigation Of The Interface Reactions Of Ion Selective Electrode Membranes Using Chromatographic And Spectroscopic Analyses Of Erbium(Iii) Tetraphenylporphyrin, Alexis Rae Miller
MSU Graduate Theses
Ion selective electrodes (ISEs) are analytical sensors that monitor the interactions between an ionophore within a polymeric membrane and ions in various solutions. The sensitivity and selectivity of ISEs is directly related to the chemical components. One type of ionopohore utilized in ISEs are metalloporphyrins. Metalloporphyrins have unique binding characteristics, which make them useful in sensors. The polymeric membranes that are synthesized and used in ISEs consist of a metalloporphyrin complex, polyvinyl chloride, and ortho-nitrophenyl octyl ether. The membrane unique to this project contains erbium (III) tetraphenylporphyrin as the metalloporphyrin ionophore. Various analytical techniques were applied in the investigation …
Computational Elucidation Of The "Coloring Problem" In Rhenium Aluminum Silicon Compounds, Alec George Neeson
Computational Elucidation Of The "Coloring Problem" In Rhenium Aluminum Silicon Compounds, Alec George Neeson
MSU Graduate Theses
Re1Si1Al1 and its related compounds are potential thermoelectric materials. Previously, it was reported to adopt a MoSi2-type structure with Si and Al atoms statistically sharing the same crystallographic sites. This recent study indicates otherwise – Si and Al are segregated and occupy different sites when mixed with a 1:1:1 stoichiometry. To confirm and rationalize the segregation between Si and Al, this research studied this compound with first-principle calculations. Several model structures have been constructed for Re1Si1Al1 including a number of different super-cell models. Energy analysis confirmed that the …
Toward Development Of A Paper-Based Microanalytical Device For Heavy Metal Ion Detection By Enzyme Inhibition, Adjoa Otubea Adams
Toward Development Of A Paper-Based Microanalytical Device For Heavy Metal Ion Detection By Enzyme Inhibition, Adjoa Otubea Adams
MSU Graduate Theses
In recent years, paper-based microanalytical devices have attracted great attention in broad application areas including the colorimetric detection of heavy metal ions. The simplicity, portability, and low cost of the devices offer unique advantages over conventional instrumental analysis. This project utilizes the inhibition of an enzyme-catalyzed reaction by metal ions to develop a paper-based analytical device for the detection of heavy metal contaminants such as mercury. I selected alkaline phosphatase for this study. This enzyme possesses Mg and Zn ions in its active site. Therefore, the competitive displacement of these metal ions and/or denaturation of the enzyme by heavy metal …
The Legacy Of Mining In Southwest Missouri: Past And Present Conditions Of The Tri-State Mining District, Anastasia M C Mcclanahan
The Legacy Of Mining In Southwest Missouri: Past And Present Conditions Of The Tri-State Mining District, Anastasia M C Mcclanahan
MSU Graduate Theses
The historic Tri-State Mining District (TSMD) of southwestern Missouri, southeastern Kansas, and northeastern Oklahoma has a history of lead and zinc mining that extended over a hundred years. During the district’s peak production period, the TSMD was one of the world’s largest producers of lead and zinc. The mining activities in the TSMD produced economic growth that supported the local communities and were essential to the victory of the Allied Forces during World War I and World War II. Beginning in the 1920s, the mining activities in the district slowly began to cease due to depletion of metal ores and …
In Silico Investigation For The Conversion Of Methyl Oleate To Gasoline, Arkanil Roy
In Silico Investigation For The Conversion Of Methyl Oleate To Gasoline, Arkanil Roy
MSU Graduate Theses
Petroleum products are found in all walks of life. From the plastic casing on a cell phone to the gasoline that runs most vehicles, a lot is derived from petroleum. Ubiquitous use of petroleum has adversely affected the environment. Toxic substances such as SOx and NOx are released into the atmosphere during the processing and usage of petroleum products, which contributes to global warming. Inevitable oil spills cause devastating effects to marine ecosystems. The rate of regeneration of petroleum is much slower than the rate of usage that would lead to it being exhausted in the recent future. Hence, a …
Application Of Carbon Nanoparticles As Dna Detection Probe And Fluorescent Ink, Luckio Frank Owuocha
Application Of Carbon Nanoparticles As Dna Detection Probe And Fluorescent Ink, Luckio Frank Owuocha
MSU Graduate Theses
There is a significant interest in developing a sensitive, selective, efficient, and inexpensive method for rapid molecular diagnostic tests. This research aims to develop an inexpensive nucleic acid detection method by using DNA-conjugated carbon nanoparticles that exhibit fluorescence in the visible region. Carbon nanoparticles of this class can be detected without specialized equipment and have great promise toward the development of analytical methods that can be used in resource-limited environments with a lack of access to proper diagnostic and healthcare. We employed EDC-NHS (two-step) and EDC (one-step) coupling techniques to prepare DNA-conjugated carbon nanoparticles. The dot blotting method was adapted …
Synthesis, Characterization, And Biological Studies Of Novel Organoantimony(V) Cyanoximates, Kevin Anthony Pinks
Synthesis, Characterization, And Biological Studies Of Novel Organoantimony(V) Cyanoximates, Kevin Anthony Pinks
MSU Graduate Theses
The requirement of new antimicrobial treatments has become an urgent field recently. Multi-drug resistant (MDR) bacteria are now resistant to common antibiotics. To antagonize such bacteria 8 novel organoantimony(V) cyanoximates were synthesized to be characterized and submitted for biological activity studies. Eight organoantimony(V) cyanoximates were characterized by elemental analysis, thermal analysis, IR-, 13C{1H} NMR, some with UV-visible spectroscopy, and single crystal X-ray analysis. Antimicrobial Disk studies indicated Sb(Ph)4(ACO) and Sb(Ph)4(ECO) had significant antimicrobial effect against all three strains: two gram-negative a) Escherichia coli strain S17 and b) Pseudomonas aeruginosa strain PAO1, alongside a …
Doping Effects On Transition-Metal Silicides: Crystal Structures And Physical Properties Of Aluminium Doped Rhenium Silicide, Victoria Decocq
Doping Effects On Transition-Metal Silicides: Crystal Structures And Physical Properties Of Aluminium Doped Rhenium Silicide, Victoria Decocq
MSU Graduate Theses
Semiconductive transition-metal silicides (e.g., ReSi) express weak thermoelectric properties. These properties can improve through n-type or p-type doping (e.g., Al), resulting in altered crystal structures. Binary rhenium silicide (ReSi1.75) exhibits promising thermoelectric properties and an intriguing crystal structure. Previous research has shown ReSi1.75 changes from a commensurate supercell MoSi2-type structure to an incommensurate superspace group structure, when doped with aluminium to ReAl0.074Si1.67. ReSi1.75 expresses a figure of merit (ZT) of 0.70 at 800°C, which improves to a ZT of 0.95 at 150°C for ReAl0.02Si1.75. Because of …
Investigating Chitosan Modified With Triethylammonium Butanamide And Triethylphosphonium Butanamide As Non-Viral Gene Delivery Vectors By Examining Cytotoxicity And Transfection Efficiency, Deborah C. Ehie
MSU Graduate Theses
Gene therapy is a very challenging field, especially with new emerging genetic disorders. Chitosan (CS), due to chitosan’s flexibility, biocompatibility, and biodegradability, has been of interest in the world of gene therapy especially as researchers are gravitating towards non-viral vectors due to the problems caused by viral vectors. Nevertheless, there are still issues regarding solubility, cellular uptake of cargos being transported in vitro or in vivo, increased cytotoxicity levels, as well as many other things that prevent chitosan from being an efficient gene delivery agent. Here I present five derivatives of chitosan, which were all modified with either triethylphosphonium …
Determining Particle Size Of Polymeric Micelles In Thermothickening Aqueous Solutions, Jessica Diane Bruer
Determining Particle Size Of Polymeric Micelles In Thermothickening Aqueous Solutions, Jessica Diane Bruer
MSU Graduate Theses
Many active pharmaceutical ingredients (APIs) are poorly soluble and cause inadequate drug absorption. Soluplus®, a polyvinyl caprolactam-polyvinyl acetate-polyethylene glycol graft copolymer, is a commercial excipient (BASF Corp) that enhances the solubility and bioavailability of many APIs. The mechanism of enhancement is related to the ability to form polymeric micelles in solution. These micelles store insoluble APIs in their hydrophobic interior and transport them to targeted sites in the body. An important characteristic of solubility enhancers is the particle size exhibited in solution before and after loading with APIs. This is most commonly determined by dynamic light scattering (DLS) …
Improving Biodiesel Through Pyrolysis: Direct Dynamics Investigations Into Thermal Decomposition Of Methyl Linoleate, Michael Bakker
Improving Biodiesel Through Pyrolysis: Direct Dynamics Investigations Into Thermal Decomposition Of Methyl Linoleate, Michael Bakker
MSU Graduate Theses
Dependence on petroleum and petrochemical products is unsustainable as it is both a finite resource and environmentally hazardous. Biodiesel is a proposed alternative, but has complications including possessing poor cold weather operability and lacking the ability to supplement other petrochemical products (e.g., ethylene, hexane, etc.) relied upon in society. Pyrolysis of biodiesel has demonstrated the formation of smaller hydrocarbons comprising many of these petrochemical products. Our aim is to computationally simulate the pyrolysis of methyl linoleate, the most prevalent component in biodiesel formed in the US (from soybean). We make use of unimolecular direct dynamics describing intramolecular processes, introducing Temperature …
Effects Of The Dihydrouracil Lesion On Dna Using 1h/31p 1d And 2d Solution Nmr, Benjamin M. Boyd
Effects Of The Dihydrouracil Lesion On Dna Using 1h/31p 1d And 2d Solution Nmr, Benjamin M. Boyd
MSU Graduate Theses
The effects of the dihydrouracil lesion in DNA were studied using two dimensional NMR spectroscopy. The sequence used was based off of the Drew-Dickerson Dodecamer, with the cytosine in the three position replaced by a dihydrouracil. All of the nonexchangeable proton chemical shifts, with the exception of the H2, H5’, and H5’’, of the lesioned DNA were identified using NOESY spectra and then compared to the chemical shift values of the Drew Dickerson Dodecamer. The largest differences in chemical shifts were observed in the nucleotides neighboring the lesion, both within the strand and on the opposite strand. The imino exchangeable …
Study Of Amorphous Boron Carbide And Hydrogenated Boron Carbide Materials Using Molecular Dynamics And Hybrid Reverse Monte Carlo, Rajan Khadka
MSU Graduate Theses
We present a computational study of amorphous boron carbide (a-BxC) models using Molecular Dynamics (MD) studied with Stillinger-Weber (SW) and ReaxFF potential. The atomic structure factor (S(Q)), radial distribution function (RDF) and bond lengths comparison with other experimental and ab initio models shows that a random arrangement of icosahedra (B12, B11C) interconnected by chains (CCC, CBC) are present in a-BxC. Afterward, Hybrid Reverse Monte Carlo (HRMC) technique is used to recreate a-BxC structures. The existing SW potential parameters of Boron are optimized for the α-rhombohedral (Icosahedral B12 …