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Articles 1 - 9 of 9
Full-Text Articles in Physical Sciences and Mathematics
A Theoretical Study Of Synchronous Proton Transfer In (Hf)N, (H2O) N, And (Hcl) N Where N = 3, 4, 5, Johnny Yang
A Theoretical Study Of Synchronous Proton Transfer In (Hf)N, (H2O) N, And (Hcl) N Where N = 3, 4, 5, Johnny Yang
Honors Theses
For (HF)n, (H2O)n, and (HCl)n (n = 3 − 5), we have rigorously characterized the structures for the minima and transition states for synchronous proton transfer (SPT) with the CCSD(T) method and aug-cc-pVTZ basis set. The electronic barrier heights (∆E†) associated with these transition states have also been computed with the explicitly correlated CCSD(T)-F12 method and the aug-cc-pVQZ-F12 basis set (abbreviated aQZ-F12). (HCl)n (n = 3 − 5) SPT transition states have not been previously identified to the best of our knowledge, and they have been found …
Computational Investigation Of Stellar Cooling, Noble Gas Nucleation, And Organic Molecular Spectra, Jax Dallas
Computational Investigation Of Stellar Cooling, Noble Gas Nucleation, And Organic Molecular Spectra, Jax Dallas
Honors Theses
Since the advent and optimization of the Hartree-Fock method, quantum chemistry has been utilized to investigate systems operating on timeframes and environments traditionally unavailable to bench-top chemistry. As computational methods have grown more robust and less time consuming, quantum chemistry has been utilized to investigate a range of fields, including the steadily growing discipline of computational astrochemistry. Through the lens of computational astrochemistry, chemistry that occurred billions of years ago can be explored with equal clarity to that which is currently happening in the cosmos. The work presented throughout this thesis is a series of investigations into different timeframes of …
The Effect Of The Apolipoprotein A1 (Apoa1): The Stability And Folding In Potassium Chloride Environment, Alexandra Paladian
The Effect Of The Apolipoprotein A1 (Apoa1): The Stability And Folding In Potassium Chloride Environment, Alexandra Paladian
Honors Theses
Healthy levels of potassium chloride (KCl) can significantly affect the workings of the cholesterol level of the human body and how they pertain to an individual person. The search for a better salt additive for the human diet can provide a better option for people who experience high cholesterol levels and heart disease. The study focuses on the experimental design of the Molecular Dynamic (MD) simulation of the Apolipoprotein A1 (APOA1) in the potassium ion solution environment to determine the stability and folding of the protein. The study also compares its data to the previous experimental design of chloride ions …
Spectroscopic Analysis Of Potential Astromolecules Via Quantum Chemical Quartic Force Fields, Mason Gardner
Spectroscopic Analysis Of Potential Astromolecules Via Quantum Chemical Quartic Force Fields, Mason Gardner
Honors Theses
Astrochemistry has been substantially aided by computational techniques, particularly through the use of Quartic Force Field (QFF) analysis. Several methods have proven useful at correlating computed spectroscopic data with experimental observations. The F12-TZ QFF correlated well with experimental data for silicon oxide compounds, particularly those potentially involved in development from rocky bodies to planetary masses [27]. Compared to argon matrix experimental data, the vibrational frequencies for the molecules SiO2, SiO3, Si2O3, and Si2O4 become less accurate as the complexity of the molecules increases but should still be predictive of infrared characteristics of silicon oxides as they form clusters in space …
Understanding Shear Thinning Using Brownian Dynamics Simulation, Mackenzie Nicole Wall
Understanding Shear Thinning Using Brownian Dynamics Simulation, Mackenzie Nicole Wall
Honors Theses
In this work, we study the changes in structure during the shear thinning regime using Brownian Dynamics with a simple steady-state shear flow of binary charged colloidal suspension. Previous research has analyzed the viscosity, radial distribution, elasticity and plasticity of materials with rheo-SANS experimentation; however, less research has been conducted to replicate the experiment through computer simulations. With Brownian Dynamic Simulation, this study was able to reproduce the results obtained in a recent rheo-SANS experiment and it also explored the viscosity, radial distribution, elastic and plastic behavior of a system under different parameters. The comparison of simulated data with experimental …
Molecular Dynamic Simulation Of The Complex Folding Patterns Of Apolipoprotein A1 In Various Concentrations Of Potassium Chloride, Hannah Holmberg
Molecular Dynamic Simulation Of The Complex Folding Patterns Of Apolipoprotein A1 In Various Concentrations Of Potassium Chloride, Hannah Holmberg
Honors Theses
Apopliprotein or ApoA-1 is a complex lipoprotein that functions in the removal of cholesterol from the blood, removing cholesterol from the area around white blood cells and promoting the excretion of lipids through the lymphatic system. Previous research has found that ApoA-1 shows both folded and unfolded conformations depending on the concentration of NaCl in solution in the water around it. The protein was studied using molecular dynamics simulations. Once this state of equilibrium was reached, various structural properties of the protein were measured including the radius of gyration and the radial distribution function. The goal of the project was …
A Spectroscopic And Computational Study Of Diacetyl And Water Clusters, Margaret Baldwin
A Spectroscopic And Computational Study Of Diacetyl And Water Clusters, Margaret Baldwin
Honors Theses
Diacetyl, otherwise known as 1,2-butadione or biacetyl, is a flavor additive used in microwave popcorn, and more importantly as of late, e-cigarettes. The compound is known to cause lung disease for those who have been exposed to a large quantity of the buttery smelling molecule. As such, the characterization of diacetyl’s vibrational modes when it interacts with water are pivotal to understanding the effects it has on human lung tissue. In this research, the intermolecular interactions between water and diacetyl and the effects they have on one another’s vibrational modes are explored. While some experimental data is presented, the spectra …
Indolizine Donor-Based Dyes For Applications In Fluorescence Biological Imaging, William Meador
Indolizine Donor-Based Dyes For Applications In Fluorescence Biological Imaging, William Meador
Honors Theses
NIR emissive fluorophores are intensely researched due to their potential to replace modern imaging procedures. Many molecular strategies have been employed in the literature to optimize fluorophores for deeper NIR absorption and emission, biocompatibility, and higher fluorescence quantum yields. Amongst the fluorophores studied to date, proaromatic indolizine donors are attractive alternatives to traditional alkyl amine and indoline based donors due to their 1) lower energy absorption and emission facilitated by proaromaticity, 2) large Stokes shifts due to increased dihedral angles about the π-system, 3) ease of functionalization and capacity for bioconjugation at the phenyl ring, and 4) potential for further …
The Quantitative Assessment Of Pond Scum: An Examination Of The Biogeochemistry Of Phosphorus Cycling In The Belgrade Lakes, Abbey M. Sykes
The Quantitative Assessment Of Pond Scum: An Examination Of The Biogeochemistry Of Phosphorus Cycling In The Belgrade Lakes, Abbey M. Sykes
Honors Theses
The internal recycling phosphorus in freshwater lake bottom sediments represents a significant source of hypolimnetic phosphorus (P) release for many of Maine’s lakes. In summer months, Maine lakes often thermally stratify and the lake hypolimnion develops anoxia, leading to a reduction in redox potential at the sediment-water interface. These reducing conditions facilitate the reductive dissolution of ferric iron, and, since phosphorus is often present in freshwater lake sediments as solid FeOOH-PO4 complexes, results in release of soluble phosphorus into the water column. Our current study presents field and laboratory data from sediment fractionation extractions designed to quantify concentrations of …