Physical Sciences and Mathematics Commons^™

Corrosion Prevention On Aluminum Alloy, Andrea Brenner

Symposium of Student Scholars

Aluminum alloy (Al-alloy) is a widely used metal in construction, aerospace, aviation, and other necessary fields due to its lightweight and tweakable properties. However, corrosion is inevitable on metals and alloys, and that causes millions of dollars of revenue loss every year. Therefore, we propose to research fabricating coating to prevent corrosion on Al-alloy. This study uses an iron-based metal-organic framework (MOF) and polyurethane (PU) based composite coating to prevent corrosion on the Al-alloy. The makeup of the composite material is changed by varying the percentage of MOF. In addition, a binder is also used to enhance the homogenization between …

Molecular Dynamics Simulations Of Vibrational Infrared And Raman Spectra Of H5o2+, Oluwaseun Omodemi, Ivonne Meares, Gabriella Garofalo, Martina Kaledin

Symposium of Student Scholars

We report infrared (IR) and Raman vibrational spectra of H₅O₂⁺ protonated water dimer using computational chemistry methods, the normal mode analysis (NMA), and molecular dynamics (MD) simulations. Various computational methods and basis sets were used. We also located the H₅O₂⁺ stationary points on the potential energy surface using the Gaussian 16 program. The H₅O₂⁺ Zundel complex serves as a benchmark system to study the proton transfer process. We also investigated IR and Raman intensities of other deuterated analogs, such as D₅O₂⁺, D_{4 …}

Impact Of The Water Content In The Therapeutic Deep Eutectic Solvents, Noam Lewit, James Stewart, Oluseyi Olawuyi, Mohammed A. Halim

Symposium of Student Scholars

Deep eutectic solvent(s) (DES) are the new generation of greener and more sustainable solvents, formulated by the complex of hydrogen bond in the molecules. The solvents allow us to achieve a significantly lower freezing point compared to its components, an affordable formulation and a technology that is typically formulated to improve the bioavailability of a drug. In this research project, we synthesized an ibuprofen-menthol based therapeutic deep eutectic solvent and investigated how water content affects the structure and dynamics of the solvent. For synthesizing the ibuprofen-menthol DES, 2.0629 g of Ibuprofen and 4.6881 g of menthol were placed in a …

Analysis Of Kavalactones In Various Consumptive Kava Samples Using Gc-Ms, Stephanie O'Kon

Symposium of Student Scholars

Piper Methysticum, or Kava, is a plant native to the Pacific Islands and is used in various ceremonial and cultural aspects. In the United States, Kava has many dietary forms from sleep aids to mood boosters. The active ingredients found in Kava roots, kavalactones, give users psychoactive effects. However, there are concerns regarding toxicity and unknown safety consumption limits. There are six major kavalactones, and possibly more that have been reported, but not fully researched. The one of interest in this study is kavain. Different solvents, diethyl ether and acetone, have been used in extracting kavalactones from cut kava root. …

Exploring The Geometric And Electronic Properties Of Palladium Doped Silicon Clusters, Madison Winkeler, Ciara N. Richardson

Scholars Week

Transition metal-doped silicon clusters have unique properties and have been studied as building blocks for nanomaterials and microelectronics. Here, the structure and properties of candidate palladium doped silicon clusters (SinPd2: n=1-17) were determined using global optimization techniques on a high performance computing cluster at the San Diego Supercomputing Center. Then geometric structures were further optimized utilizing the B3LYP method with 6-311+G(d) basis sets for silicon and lanl2dz pseudopotential for palladium, followed by the larger DSDPBEP86 method with 6-311+G(2d) basis sets for silicon and SDD pseudopotential for palladium, as implemented in the Gaussian 16 program package. The energetics for each cluster …

High Speed Impact On Graphene Composites, Giovanny A. Espitia

Symposium of Student Scholars

Since the isolation of Graphene occurred in 2004, numerous studies attempting to exploit the properties of this carbon allotrope have been conducted. Graphene exists in a 2-D manner with sp2 bonds, which provides the allotrope with great electrical, conductive, and mechanical properties. In this paper however, we will focus on the latter in order to examine the feasibility of graphene composites for bulletproof material in the military. Pure graphene sheets count with high porosity density that leads to structural defects as well as poor mechanical properties due to physical contact being sole retainer. For this reason, the selected composite is …

Investigating The Proton Transfer Dynamics And Vibrational Spectrum Of Hydrogen Oxalate Using Driven Molecular Dynamics Simulations, Martina Kaledin, Dominick Pierre-Jacques, Olivia Cochran, Dayana Salazar, Dalton Boutwell, Martina Kaledin

Symposium of Student Scholars

In this computational chemistry work, we describe ab initio calculations and assignment of infrared (IR) spectra of an intramolecular H-bonding system hydrogen oxalate, C₂O₄H^–. The mechanism and dynamics of proton transfer are of fundamental importance in chemistry and biology. In C₂O₄H^–, proton transfer occurs along the non-linear path. Previous experimental studies are signaling very strong coupling between OH stretch mode and low frequency motions. We calculated IR spectra at 300 K using the direct molecular dynamics (MD) method at the MP2/ aug-cc-pVDZ level of theory and assigned the …

Molecular Vibrations Of Symmetric Molecules: Raman Scattering Driven Molecular Dynamics Method, Martina Kaledin, Dominick Pierre-Jacques, Ciara Tyler, Jason Dyke

Symposium of Student Scholars

This project focuses on developing a novel computational technique to study molecular vibrations through infrared (IR) and Raman scattering Driven Molecular Dynamics (DMD) method. While the main criterion for IR absorption is a net change in the dipole moment in a molecule as it vibrates, presently we wish to predict and analyze vibrational spectra to study symmetric vibrational modes that are IR inactive or weakly active while strongly Raman active. A newly developed method was tested on CO₂, H₂O, CH₄, and C₂₀ molecules. Students optimized the molecular structures, obtained vibrational frequencies, and IR …

Investigating Cathode Dissolution By Homogenous Sol-Gel Coating On Manganese Dioxide Nanofibers To Extend Battery Performance, Milan Haddad

Symposium of Student Scholars

The cathode dissolution is a known phenomenon for manganese dioxide (MnO₂) based cathode materials in both aqueous and non-aqueous batteries. Upon battery discharge, reduced Mn³⁺ species disproportionate (2Mn³⁺→ Mn⁴⁺ + Mn²⁺) and Mn²⁺ dissolves into the electrolyte causing the loss of active material. While MnO₂ is a promising cathode for rechargeable aqueous zinc ion batteries (ZIB) due to its availability and low toxicity, the electrochemical performance is limited during battery cycling due to the dissolution of the cathode. In this work, a homogeneous sol-gel SiO₂ coatings with various thicknesses …

Probing Structure And Energetics Of Proton-Bound Complexes N2…Hco+ And N2h+…Oc Using Computational Chemistry Methods, Antonio Barrios, Dalton Boutwell, Onyi Okere, Monique Olocha, Oluwaseun Omodemi, Alexander Toledo, Antonio Barrios

Symposium of Student Scholars

N₂…HCO⁺ and N₂H⁺…OC are predicted to exist in interstellar clouds. These complexes involve HCO⁺ and N₂H⁺ fragments that are bound to N₂ and CO, respectively using hydrogen-bonded interaction. The reason these molecules are important is that the existence of nitrogen can be measured indirectly through ion-molecular complexes studied in this work. The measured vibrational spectra of molecules is an excellent way to characterize and detect molecules. We used B3LYP, MP2, and CCSD(T) computational methods to predict the structure and vibrational frequencies of N₂…HCO⁺ and N …

Theoretical Study On The Isomerization And Detection Of N2h+…Oc Complex In Interstellar Clouds, Dalton Boutwell, Martina Kaledin

Symposium of Student Scholars

In this study, we characterize N₂H⁺…OC linear complex using Driven Molecular Dynamics (DMD) and Vibrational Self-Consistent Field Theory (VSCF) methods due to its relevance in astrochemistry. A central challenge is the detection of the molecular complex in interstellar media (ISM). Computational chemistry approaches can predict vibrational spectra, hence facilitate prediction of its existence and stability in the ISM. N₂H⁺…OC involves the proton transfer process via hydrogen bonding interaction. Proton motion is highly anharmonic, therefore facing a significant challenge to characterize it accurately. Quantum mechanical variational methods are popular among many theoretical chemists …

Activated Carbon Pore Expansion Using Acidic Hydrothermal Method, Max Thompson

Symposium of Student Scholars

Petroleum Coke is a widely abundant, high carbon content material produced as a byproduct of the oil refining process. Its abundance makes the price per ton low and it is produced in almost all regions of the world. Due to the low price and high carbon percentage, commercial companies make large amounts of activated carbon using petroleum coke as a precursor. These activated carbons are characterized by their high surface area and can achieve widely varying pore morphology with different activation processes. The goal of this work is to achieve a homologous mesopore activated carbon material for use in super …

Solid-State Redox Synthesis Of Layered Birnessite-Type Manganese Dioxide (Δ-Mno2) As Aqueous Supercapacitor Electrodes, Armando Rodriguez Campos

Symposium of Student Scholars

Nanostructured manganese dioxides are attractive cathode materials in aqueous supercapacitors due to their low cost, environmental benign nature, high theoretical gravimetric capacitance, and power in neutral aqueous electrolytes. In this work, a layered birnessite-type manganese dioxide (δ-MnO₂) is synthesized utilizing solid-state redox method with superoxide. The effects of temperature and oxidant amount on the physicochemical properties of δ-MnO₂ are characterized using Elemental Dispersion X-ray (EDX) spectroscopy, X-ray diffraction (XRD), N₂-sorption, and Scanning Electron Microscope (SEM). The physiochemical properties that are specifically analyzed by varying synthesis conditions pertain to the chemical composition, morphology, and surface area …

Sources And Aftermaths Of Pipeline Related Leaks And Spills, Justin Smith

Symposium of Student Scholars

The escape of oil and other hazardous materials have been shown to pollute and destroy ecosystems. As an aspiring chemist, I am adamant about the secure handling and transportation of oil and other hazardous materials. In the past, researchers have concentrated on oil’s high viscosity. Oil’s high viscosity physically smothers wildlife, affecting their ability to continue critical functions such as respiration, feeding, and thermoregulation. My research focuses on the source of these oil spills, as well as natural gas leaks, for the purpose of risk assessment. In addition, I compare recovery efforts based on the cause of the leak/spill, the …

Elucidation Of The Combination Bands And Anharmonic Features In The Vibrational Spectra Of C2o4h- And C2o4d- With Driven Classical Trajectories, Dalton Boutwell, Martina Kaledin

Symposium of Student Scholars

Hydrogen bonds are strong electrostatic interactions characterized by the anharmonic shift of vibrational modes of atoms involved with this intramolecular force. The low energy barrier of the H⁺ transfer in hydrogen oxalate (C₂O₄H^-), predicted to be ~2.98 kcal/mol at the MP2/aVDZ level of theory, allows for rapid proton exchange in the system and confounds the experimental vibrational spectrum of the molecule with broad spectral features in the O-H stretching region. The molecule is planar and exhibits several torsional motions among some of its lower frequency fundamental vibrational transitions. Because H-bonding and torsional motions …

Model Calculations Of H/D Isotope Substitution In Hydrogen Oxalate Anion Using The Normal Mode Analysis, Dominick Pierre-Jacques, Olivia Cochran, Dayana Salazar, Martina Kaledin

Symposium of Student Scholars

In this computational chemistry work, we describe ab initio calculations and assignment of infrared (IR) spectra of an intramolecular H-bonding system hydrogen oxalate, C₂O₄H^–. The study of H/D isotope effects can provide useful information on a proton’s location inside a non-linear pathway. In C₂O₄H^–, a normal mode analysis was performed at the MP2/aug-cc-pVDZ and B3LYP/aug-cc-pVDZ levels of theory. Previous experimental studies suggest a frequency shift ~1000 cm^-1 for the OH stretch mode upon the H/D isotopic substitution. Isotope calculations resulted in a shift of 842 cm^{-1 …}

Lithium Dubbed Cspbbr3 Perovskite Nanocrystals, Siena Idoine

Undergraduate Student Research Internships Conference

No abstract provided.

Structural Tuning Of Two-Dimensional Perovskites At High Pressure, Lauren A. Diloreto

Undergraduate Student Research Internships Conference

Two-Dimensional Perovskites are semiconductors and are of interest to researchers as the class of materials show great promise for innovating improvements to solar cells. The purpose of this experiment is to determine if a metastable change will occur in the materials: DPDAPbI4 and CMA2PbI4 upon compression to approximately 9 GPa. The experiment was conducted using diamond anvil cells (DAC) to apply static pressure to the materials. The pressure of the sample was then measured using ruby fluorescence. Then, FTIR or Raman spectroscopy acquisitions were obtained at various pressures. Subsequently, the data suggests that a metastable change did not occur. Additionally, …

A Photoswitchable Hydrogen Bond Array, Kristen L. Perry, Fereshteh Davoud, James A. Wisner

Undergraduate Student Research Internships Conference

No abstract provided.

Synthesis Of Photoluminescent Metal-Chalcogen Clusters For Potential Oled Applications, Aaron Mitchell

Undergraduate Student Research Internships Conference

No abstract provided.

Synthesis Of Nucleotide Prodrugs As Potential Antiviral Agents, Mohammed Attaelmanan

Undergraduate Student Research Internships Conference

No abstract provided.

Comparison Of Chalk Types And Their Ghosting Effects, Felicienne Alexandre, Shoshanna Coon, Kirk Manfredi

Summer Undergraduate Research Program (SURP) Symposium

Chalkboard ghosting is a faint image on a chalkboard's surface after writing is erased. Many types of chalk leave a positive image, while the Crayola An-du-septic Anti-dust chalk leaves a negative image. To better understand what cause the ghosting effects, two different types of Crayola chalk (regular and anti-dust) were investigated. Raman spectroscopy and infrared (IR) spectroscopy were used to determine the majority material the chalk was made of, by comparison with pure substances. To identify the organic compound binders holding the chalk sticks together, pulverized chalk was immersed in 40 mL of toluene for at least 30 minutes. After …

The Phosphorescence Of Wind Cave Cavern, And The Level Of Organics Associated With It, Steven Gomez, Joshua Sebree

Summer Undergraduate Research Program (SURP) Symposium

An analysis of the level of organics in Wind Cave Cavern, South Dakota.

Analog Studies Of Organic Pathways In Wind Cave Through Cave Water And Crystals, Wilson Mcnaughton, Joshua Sebree Ph.D.

Summer Undergraduate Research Program (SURP) Symposium

In Wind Cave, organic molecules from the surface dissolved in water will slowly filter down into the cave through the porous limestone. While the water slowly proceeds down through the limestone, the water dissolves the limestone along the way. This dissolving of the limestone causes a quasi-equilibrium that deposits the organic molecules into the calcite structures found in Wind Cave. These large trapped organic molecules, mainly humic and fulvic acid, can be tracked by using UV light. The UV light causes these molecules to fluoresce blue, while the calcite structures generally do not have a strong blue fluorescence. The water …

Identification Of Fungi And Their Secondary Metabolites From Wind Cave [Poster], Kyle J. Biscoglia, Kirk Manfredi Ph.D.

Summer Undergraduate Research Program (SURP) Symposium

Eighteen fungal samples were isolated from samples of water collected in Wind Cave, South Dakota. Ten of the samples underwent chemical extraction, a growth inhibition test, and were analyzed using proton nuclear magnetic resonance spectroscopy and liquid chromatography-mass spectroscopy. All eighteen of the fungal samples were able to be identified to the genus level using the ITS region of their DNA, however confident identification of the species level was more difficult to attain just looking at one portion of the sequence.

Water Purification And The Industries It Supports, Zeljka Zec, Kj Bell

Symposium of Student Scholars

Water Purification and the Industries It Supports

Zeljka Zec and KJ Bell

Department of Chemistry and Biochemistry, Kennesaw State University, Kennesaw, Ga 30144

Clean and readily available water plays a crucial role in daily societal functions. The dynamic research of water purification involves the process of removing undesired chemical or biological contaminants that affect our use of fresh, consumable water. Depending on desired applications, purification quality is adjusted for use in medical settings, manufacturing, agriculture or personal use in households. Several methods and techniques have been used in the water purification process. Those processes are coagulation, flocculation, sedimentation, and filtration. …

Scan Of The Advantage Of Using Biofuels, Ethanol, Ana Carla Bueno

Symposium of Student Scholars

The environment is the big sink where all the human waste produced is deposited, mainly the pollutant gases from cars. It is inevitable not to contaminate drinking water, air, and all other ecosystems on the planet, and it was from these concerns that scientists began to develop alternative ways to mitigate the side effects of pollution. Currently, there are many strategies to soften the emission of pollutant gases into the atmosphere, and the biggest competitor of traditional fossil fuel is biofuels. The big challenge in the production of this type of fuel is the competition with the conventional fossil fuel, …

Balancing Community Health And Industry Objectives, Lindsay Tudor

Symposium of Student Scholars

Balancing Community Health and Industry Objectives

Lindsay Tudor

Department of Chemistry and Biochemistry, Kennesaw State University, Kennesaw, GA 30144

The ever-changing regulatory and federal standards set by the EPA and other organizations are creating a large impact on chemical manufacturing. The Environmental Protection Agency (EPA) maintains jurisdiction under the Toxic Substances Control Act (TSCA) to enforce regulations structured to impart information regarding the health and safety of individuals, environmental impacts, and exposure thresholds of chemical substances. Flame retardants are among the chemicals assessed and restricted, most recently isopropyl phenyl phosphate. Isopropyl phenyl phosphate is a flame retardant/lubricant utilized in various …

Transmission Ir Of Phosphorus In Water-Ice, Kerrigan Greene

Symposium of Student Scholars

The possibility of life on other planets has prompted philosophical debate and scientific research for years. As more of space is explored, and more is discovered about the origin of life, various planets and moons have come under speculation for the possibility of life. The icy moons of Saturn and Jupiter are prime examples. This is because of the presence of water-ice on their surfaces. However, there are many other important chemicals and elements necessary for life to develop and thrive. One such element is phosphorus. In order to analyze the ice on the surface of these moons and other …

Elucidation Of Optoelectronic Properties Of Pyrrolo[3,2-B]Pyrrole Chromophores, Ryan Faddis

Symposium of Student Scholars

Ryan Faddis Abstract

Elucidation of Optoelectric Properties of Pyrrolo[3,2-b]pyrrole Chromophores

Ryan Faddis and Graham S. Collier

Department of Chemistry and Biochemistry

Kennesaw State University

Derivatives of phenyl substituted pyrrolo[3,2-b]pyrroles have shown promise of being useful organic opto-electric compounds due to their advantageous tunability through careful synthetic design. Furthermore, one pot synthesis and readily accessible commercial reactants such as, aromatic amines and aldehydes, makes these molecules more favorable than other, more complex syntheses traditionally required for optically active organic molecules. Although relatively simple synthesize, more information from experimentation is needed to understand the optical properties of these species, and thus, a …