Chemistry Commons^™

Influence Of Citrate And Phosphate On The Adsorption Of Adenosine-5′-Monophosphate At The Hematite Water Interface, Sudipta Rakshit, Avedananda Ray, Ali Taheri, Michael E. Essington

Agricultural and Environmental Sciences Faculty Research

Nucleic acid derived organic phosphorus (Po) is an important source of plant available P when degraded to inorganic phosphate (P(V)i). It is known that when nucleic acids or components are adsorbed on mineral surfaces, the enzymatic degradation is hindered or delayed. Thus, understanding adsorption/desorption mechanisms of nucleic acids and their derivatives are key to assess the biogeochemical pathways of Po cycling. Here we report adsorption mechanisms of adenosine-5′-monophosphate (AMP) on hematite, a common iron oxide mineral, under various solution properties using macroscopic and in situ attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopic probes. The effects of citrate, mimicking organic …

The Scientific Method As A Scaffold To Enhance Communication Skills In Chemistry, Thomas D. Montgomery, Joanne Rae Buchbinder, Ellen S. Gawalt, Robbie J. Iuliucci, Andrew S. Koch, Evangelia Kotsikorou, Patrick E. Lackey, Min Soo Lim, Jeffrey Joseph Rohde, Alexander J. Rupprecht

School of Integrative Biological & Chemical Sciences (Formerly Dept. of Chemistry)

Scientific success in the field of chemistry depends upon the mastery of a wide range of soft skills, most notably scientific writing and speaking. However, training for scientific communication is typically limited at the undergraduate level, where students struggle to express themselves in a clear and logical manner. The underlying issue is deeper than basic technical skills; rather, it is a problem of students’ unawareness of a fundamental and strategic framework for writing and speaking with a purpose. The methodology has been implemented for individual mentorship and in our regional summer research program to deliver a blueprint of thought and …

A Study Of Cannabigerolic Acid And Its Derivatives Via Raman Spectroscopy And Density Functional Theory, Trevor Wolfe

Honors Theses

The cannabinoids are a class of molecules endogenous to the cannabis plant. Their scientific relevance has increased in recent years due to the mercurial legal status of marijuana across the United States. Some of the most known are cannabidiol (CBD), δ9-tetrahydrocannabinol (δ9-THC), and δ8-THC due in large part to their widespread use, especially in states where marijuana and related products are legal. However, cannabigerolic acid (CBGA) is arguably the most important cannabinoid; it is enzymatically converted into other acidic cannabinoids, which subsequently undergo non-enzymatic processes (isomerization, thermal decarboxylation, oxidation, etc.) to synthesize further cannabinoids. Although there is a wealth of …

Lc-Ms Identification Of Serum Proteins Adsorbed Onto Ionic Liquid-Coated Nanoparticles, Anh M. Hoang

Honors Theses

Nanocarriers are promising candidates for drug delivery due to their size and tunable surface characteristics. However, when they are intravenously injected, few particles make it to their designated location. This is because upon entering the bloodstream, the serum in the blood, which is rich with a diversity of proteins, adsorbs onto the particles’ surfaces forming a protein corona. Many of the attached proteins trigger the mobile immune system and are removed by macrophages, and many particles are then filtered out by the liver and kidneys. Ionic Liquids (ILs), which consist of asymmetric, bulky components that are liquid

Synthetic Investigations In Chemical Probe Development Part 1: Design And Synthesis Of Novel Triton X-405 Adenosine Conjugates; Part 2: Synthesis Of 2,8-Dihydroxychrysene, Rachel Irene Hammond

Honors Theses

Although not drugs themselves, chemical probes are a necessary tool in biomedical research for the interrogation of biological systems. In the present synthetic investigation, two chemical probes were developed – a Triton X-405 adenosine conjugate (TX-405A) and 2,8-dihydroxychrysene. The designed TX-405A conjugate was generated in four steps through tosylation and amination of TX-405 such that EDC-coupling of TX-amine with 2’,3’-Isopropylidene adenosine-5’-carboxylic acid afforded TX-405A following acetonide deprotection. The development of TX-405A represents the first report of the synthesis and utilization of a detergent-linked dosimeter. The synthesis of 2,8-dihydroxychrysene provided an in-depth exploration on the unique reactivity of chrysene. The desired …

Computational Investigations Into Astrochemical Inorganic Oxides, Ammonia Borane, And Genetic Algorithms, E. Michael Valencia

Honors Theses

The formulations of quantum mechanics in the early 1900s were exciting theoretical discoveries, but were not practical to apply until the advent of computers and the subsequent computational methods in 1951. With the introduction of tractable simplifications, procedures such as Hartree-Fock allowed for determination of properties of non-trivial systems. Presently, huge leads of computational power have allowed for extremely precise, quantitative work that can be applied to the human body, synthesis, or even astrochemical processes. This thesis presents works concerning 1) the history of quantum mechanics; 2) a brief primer on computational chemistry and its methods; 3) inorganic oxides in …

Ab Initio Study Of The Rotation Of The C≡C Group In Benzvalyne, Advait Praveen

Honors Theses

For benzvalyne, we have characterized the minima and transition states of the molecule using the B3LYP, MP2, and M06-2X methods and aug-cc-pVTZ basis set. This was done by calculating the energy of the molecule while rotating the alkyne bond contained within it. After the initial rotation, optimized parameters for the molecule are found. Following this, imaginary frequencies were attempted to be found at the local maximum produced by the graph of the Energy v. rotation angle. Should the negative frequencies be found, the energy of the molecule will be characterized by the CCSD (T) method and aug-cc-pVQZ basis sets. This …

C-H On The Oxo Ferryl Wheel: Comparison Of Pyridine And Imidazole-Substituted Ligands For C-H Activation And Functionalization, Elizabeth Milem

Electronic Theses and Dissertations

The selective and efficient transformation of hydrocarbon feedstocks is of high value for industry and research. While Shilov-type organometallic methods have facilitated this goal, systems designed after nature’s use of cheap and abundant iron-based enzymes are desired for wider-scale applications. This work establishes hydrocarbon oxidation efficiency of synthetic pyridine-based ligands (BPMEN, BPMPN) compared to commercially available TPA with in situ generated catalysts. Literature studies of traditionally synthesized BPMEN systems and initial in situ studies offered evidence for enhanced reactivity (TON) as compared to TPA. Expansion to a propyl backbone to produce BPMPN tested the increased chelate ring size’s impact on …

Nitro-Aromatic Polymers For Conversion-Style Battery Cathodic Materials, Brady P. Samuelson

Honors Thesis

The development of organic electrode materials in rechargeable batteries has seen a resurgence in recent decades. This spike in interest is mostly due to the increased investments in renewable energy sources, grid-scale energy storage, and the rapid transition to electric vehicles. Current lithium battery cathode materials typically use some form of lithium metal oxide (specific capacity: 272 mAh g^-1 which has problems with limited capacity, thermal runaway, and an unreliable supply chain. Our research group’s solution involves investigating new lightweight, organic redox groups combined with a conductive polymer backbone to serve as a possible replacement for the cathode in …

Synthesis And Transition Metal-Catalyzed Coupling Of A-Chloro-B-Lactones, Tyler Lynn

Honors Projects

No abstract provided.

Relating Detonation Parameters To The Detonation Synthesis Of Silicon Carbide, Martin Langenderfer, Eric W. Bohannan, Jeremy Lee Watts, William Fahrenholtz, Catherine E. Johnson

Chemistry Faculty Research & Creative Works

Detonation synthesis of silicon carbide (SiC) nanoparticles from carbon liberated by negatively oxygen balanced explosives was evaluated in a 23 factorial design to determine the effects of three categorical experimental factors: (1) cyclotrimethylene-trinitramine (RDX)/2,4,6-trinitrotoluene (TNT) ratio, (2) silicon (Si) additive concentration, and (3) Si particle size. These factors were evaluated at low and high levels as they relate to the detonation performance of the explosive and the solid Si-containing phases produced. Detonation velocity and Chapman-Jouguet (C-J) detonation pressure, which were measured using rate stick plate dent tests, were evaluated. Solid detonation product mass, silicon carbide product concentration, and residual silicon …

Dicyanobenzothiadiazole-Based Organic Dye As A Visible Light Absorbing Strong Photoinduced Oxidant With A 16 Microsecond Long-Lived Excited State, Ivy Li

Honors Theses

Strong photoinduced oxidants are important to organic synthesis and solar energy conversion to chemical fuels or electric. For these applications, visible light absorption is important to solar energy conversion and long-lived excited states are needed to drive catalysis. With respect to these desirable qualities, a series of five 5,6-dicyano[2,1,3]benzothiadiazole ((CN)₂BTD) dyes are examined as organic chromophores that can serve as strong photooxidants in catalytic systems. The series utilizes a ((CN)₂BTD) core with aryl groups on the periphery varying electron donation strengths relative to the core. The dyes are studied via both steady-state and transient absorption and …

Analysis Of The Light Responsive Azobenzene Peptide Nucleic Acid Duplexes, Kat Nguyen

Honors College Theses

Peptide nucleic acids (PNAs) are oligonucleotide analogues in which the sugar-phosphate backbone has been replaced by a pseudopeptide skeleton. Since PNAs use the natural nucleobases (Adenine, Thymine, Cytosine, Uracil, and Guanine) found in either DNA and/or RNA, they are able to hybridize according to Watson-Crick base-pairing to form duplexes. PNA is a promising therapeutic agent because they can function as antigene or antisense chemical agents. To further enhance their utility, we aim to incorporate a photoswitchable moiety using azobenzene. Here, we report the results of the synthesis and purification of a photoswitchable 11 mer PNA along with initial characterization efforts.

Climatic Influences On Summer Use Of Winter Precipitation By Trees, Gregory R. Goldsmith, Scott T. Allen, Sabine Braun, Rolf T. W. Siegwolf, James W. Kirchner

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Trees in seasonal climates may use water originating from both winter and summer precipitation. However, the seasonal origins of water used by trees have not been systematically studied. We used stable isotopes of water to compare the seasonal origins of water found in three common tree species across 24 Swiss forest sites sampled in two different years. Water from winter precipitation was observed in trees at most sites, even at the peak of summer, although the relative representation of seasonal sources differed by species. However, the representation of winter precipitation in trees decreased with site mean annual precipitation in both …

Computational Analysis Of A Mn-Based Electrocatalyst With Primary Amine Substituents In The Secondary Coordination Sphere For Co2 Reduction, Erin Urban

Undergraduate Honors Theses

The purpose of this research was to report the mechanism for the two-electron, two-proton conversion of CO 2 to CO and H 2 O using a manganese(I) electrocatalyst, Mn(L)(CO) 3 Br (where L = bipyridyl ligand with aryl-amine moieties installed at the 6 position of 2,2’-bipyridine), synthesized by the Jurss group, including any other competing reactions, such as the hydrogen evolution reaction (HER). The “protonation- first” and “reduction-first” pathways were considered for CO 2 RR. Density functional theory (DFT) calculations were performed to determine the redox potentials and Gibb’s free energies for each step in the mechanism for CO 2 …

Theoretical Aspects Of Calculation Of Photocurrent In Structures With Periodically Spaced Heterinclusions, R. Аyukhanov, A. Uteniyazov, S. Farmonov, N. Shernazarov

Karakalpak Scientific Journal

The processes of excitation of photoconductivity in structures with heteroinclusions with a band gap greater than the band gap of the base material of the matrix have been studied. Structures are studied when such macroinclusions are located periodically and are located at distances equal to the size of the inclusions. A technique has been developed and analytical expressions have been derived for calculating the photocurrent and specific photoconductivity in such structures.

Injection Depletion Effect In Semiconductors With Pair Impurity Complexes, A. Yu. Leyderman, A. Uteniyazov, R. Turmanova, M. Dauletbayev

Karakalpak Scientific Journal

The possibility of realizing the effect of injection depletion in a ⁺ -structure made on the basis of a semiconductor with paired donor-acceptor complexes is considered. It is shown that the appearance of this effect is possible under conditions of almost complete compensation of the shallow dopant donor impurity by the charge of the acceptor component of the pair complex. A necessary condition is also a strong asymmetry of the coefficients of capture of holes at the acceptor level in comparison with the coefficient of capture of electrons at the donor level.

Nonlinear Photoelasticity Processes Near Resonances At The Frequency Of Electronic Transitions From Deep Levels To The Conduction Zone, R. Аyukhanov, A. Uteniyazov, S. Farmonov, N. Shernazarov

Karakalpak Scientific Journal

The phenomenon of nonlinear photoelasticity, which consists of the occurrence of nonlinear photoelasticity coefficients comparable in magnitude to linear ones near the electronic resonance between the deep impurity levels and the bottom of the conduction zone, is considered theoretically. Analytical expressions for the Fourier decomposition coefficients of the dielectric permittivity of the crystal in the phase of the sound wave, which are proportional to the photoelasticity coefficients, are obtained. A general criterion for the nonlinear photoelasticity effect in the investigated frequency region is found numerically. It is shown that high deformation potentials of deep levels stimulate the appearance of this …

Fluorinated Molecularly Imprinted Polymer - Monomer And Polymer Synthesis For Pfoa Sorption, Sean Durbin

Liberty University Research Week

Undergraduate

Basic

A Machine Learning Based Approach To Detect The Ethereum Fraud Transactions With Limited Attributes, Rabia Musheer Aziz, Mohammed Farhan Baluch, Sarthak Patel, Pavan Kumar

Karbala International Journal of Modern Science

Ethereum smart contracts have recently received new commercial applications and a lot of attention from the scientific community. Ethereum eliminates the requirement for a trusted third party by allowing untrusted parties to expose contract details in computer code. Nonetheless, as online commerce grows, plenty of fraudulent activities, such as money laundering, bribery, and phishing, emerge as major threats to trade security. For correctly recognizing fraudulent transactions, this paper developed a Light Gradient Boosting Machine (LGBM) technique-based model. The modified LGBM model optimized the parameters of Light GBM using the Euclidean distant structured estimation approach. This paper also examines the performance …

A Bi-Level Data Lowering Method To Minimize Transferring Big Data In The Sensors Of Iot Applications, Ali Kadhum M. Al-Qurabat, Ali Kadhum Idrees, Abdallah Makhoul, Chady Abou Jaoude

Karbala International Journal of Modern Science

In the IoT era, the number of devices connected to it continues to grow significantly. This can lead to an increase in the amount of reported data by these IoT devices. The reported data by the Sensor Nodes (SNs) to the Gateway (GW) drives these IoT sensors to consume their energy and storage. These problems can be solved by reducing the amount of data in the source nodes in order to reduce both the amount of energy consumed and the amount of storage required. Energy consumption represents one aspect of the Quality of Service (QoS) in the sensor nodes of …

An Economical Source For Peroxidase: Maize Cobs, Hathama Razooki Hasan, Ali Waleed Al- Ani

Karbala International Journal of Modern Science

According to the current situation of peroxidase (POD), the relevant studies on this enzyme indicated its importance as a tool in clinical biochemistry and different industrial fields. Most of these studies used the fruits and vegetables as source of this enzyme. So that in order to couple the growing requirements for POD with the recent demands for reduc-ing disposal volume by recycling the plant waste, the aim of the present study was to extract POD through management of municipal bio-waste of Iraqi maize species. A simple, green and economical method was used to extract this enzyme. Our results revealed that …

Efficient Removal Of Common Organic Pollutants From Water By Zn-Doped Tio2 Nanoparticles With Different Applications, Khaled Elgendy, Ibrahim Elmehasseb, Saleh Kandil

Karbala International Journal of Modern Science

Water purification via adsorption without energy consumption was considered a green process. Zn-doped TiO2 nanoparticles were fabricated by the Sol-gel method and characterized by different analysis techniques. Zinc doping of TiO2 increases the surface area to 26.7m2g-1 with adsorption results, 75.1%, 71.1%, and 68.2% for methylene blue, ofloxacin, and SLS, respectively. Variable affecting factors on adsorption have been studied. The adsorption behavior fitted with Langmuir and Freundlich equations than Temkin isotherm, indicating the preferred heterogeneous adsorption at equivalent adsorbent sites. The application of nanoparticles in many synthetic specimens of pollutants gave excellent removal results, which exceeded 75% of detoxification.

Synthesis Of Cuo/Zno And Mgo/Zno Core/Shell Nanoparticles With Plasma Jets And Study Of Their Structural And Optical Properties, Raghad S. Mohammed, Kadhim A. Aadim, Khalid A. Ahmed

Karbala International Journal of Modern Science

This paper reports the synthesis of CuO/ZnO and MgO/ZnO core/shell nanoparticles using atmospheric plasma jets. The characterization of the synthesized CuO/ZnO and MgO/ZnO core/shell nanoparticles were confirmed by a series of techniques, including X-ray diffraction (XRD), scanning electron microscopy (SEM), X-ray dispersive spectroscopy (EDS), transmission electron microscopy (TEM), and UV–Vis spectroscopy. The XRD analysis confirmed no other peaks related to the secondary phases for CuO, MgO, or ZnO, indicating the purity of these nanoparticles. Additionally, EDX analysis confirmed the formation of high purity CuO/ZnO and MgO/ZnO core/shell nanoparticles. The surface morphology, which represented the high agglomeration rate, was investigated using …

Numerical Analysis Of A Silicon-Based Electro-Optic Modulator, Mario Alberto García-Ramírez, Orfil González-Reynoso, Everardo Vargas-Rodríguez, Miguel Angel Bello-Jiménez, Abel García-Barrientos

Karbala International Journal of Modern Science

A phase shift electro-optic semiconductor structure that features a Mach-Zehnder Interferometer (MZI) is numerically analyzed. The interferometer structure considers a highly-doped Si-based waveguide that can control the phase shift by varying the refractive index through the carrier concentration while applying a control voltage. To analyze the structure, Kramers-Kronig dispersion relations, the effective index method and the Drude model are implemented within a finite element software. As a result, for an optical waveguide structure with a 9 mm length and 10 V, it is possible to obtain a phase shift by that allows, at the output of the MZI, total interference …

Partial Pseudo-Random Hashing For Transactional Memory Read/Write Data Processing And Validation, G M Sridevi, Ashoka D V, B V Ajay Prakash

Karbala International Journal of Modern Science

Development of a bypass parallel processing block is one of the emerging and interesting research areas in memory read/write application domain. Many Random Number Generation (RNG) techniques have been introduced for processing the data in storage memory. But the limitations include reduced efficiency, increased computational complexity, high area consumption and higher cost. This paper presents a novel dynamic memory register with optimal XOR design based on partial pseudo-random hashing to process transactional memory read/write data. Transfer characteristics of the current are analysed based on the pseudo differential pair for proficient memory utilization. A memory window is then created and adjusted …

A Content-Based File Identification Dataset: Collection, Construction, And Evaluation, Saja Dheyaa Khudhur, Hassan Awheed Jeiad

Karbala International Journal of Modern Science

File-Type Identification (FTI) is one of the essential functions that can be performed by examining the data blocks' magic numbers. However, this examination leads to a challenge when a file is corrupt, or these magic numbers are missing. Content-based analytics is the best way for file type identification when the magic numbers are not available. This paper prepares and presents a content-based dataset for eight common types of files based on twelve features. We designed our dataset to be used for supervised and unsupervised machine learning models. It provides the ability to classify and cluster these types into two levels, …

Nigella Sativa Methanol Extract Inhibits Pc-3 Cell Line Colonization, Induced Apoptosis, And Modulated Lc3-Based Autophagy, Yusuf Toy, Merve Kivrik, Marwa H. Alkhafaji, Aryan M. Faraj, Ibrahim H. Gecibesler, Can A. Ağca

Karbala International Journal of Modern Science

Nigella sativa has various pharmacological properties and has been used throughout history for a variety of reasons. However, there is limited data about the effects of Nigella sativa (NS) on human cancer cells. This study aimed at observing the roles of methanolic extract of N. sativa on apoptosis and autophagy pathway in the Human PC3 (prostate cancer) cell line. The cell viability was checked by MTT assay. Clonogenic assay was performed to demonstrate clonogenicity and Western blot was used to check caspase-3, TIGAR, p53, and LC3 protein expression. The results demonstrated that PC3 cell proliferation was inhibited, caspase-3 and p53 …

Ultrasound-Assisted Dibutyl Phthalate Nanocapsules Preparation And Its Application As Corrosion Inhibition Coatings, Uday Bagale, Ammar Kadi, Irina Potoroko, Vinay Rangari, Minakshi Mahale

Karbala International Journal of Modern Science

The current research employs an encapsulation of dibutyl phthalate (DBP) as a corrosion inhibitor in situ polymerization using a sonochemical method to form nanocapsules. The prepared nanocapsules were characterization by using Malvern particle size, Fouri-er transforms infrared spectroscopy (FTIR), Scanning electron microscope (SEM) and Transmission electron microscope (TEM), and thermal and mechanical test to check particle size, morphology, and stability of nanocapsules. Later prepared DBP nanocapsules were incorporated in standard epoxy coating to check its corrosion inhibition resistance. The results show that nanocapsules are spherical, with an average particle size of 337 nm. Scratch nanocapsules epoxy coating shows improves coating …

Heterogeneous Catalytic Degradation Of Dye By Fenton-Like Oxidation Over A Continuous System Based On Box–Behnken Design And Traditional Batch Experiments, Imad M. Luaibi, Mohammed A. Atiya, Ahmed K. Hassan, Zainab A. Mahmoud

Karbala International Journal of Modern Science

In this study, iron was coupled with copper to form a bimetallic compound through a biosynthetic method, which was then used as a catalyst in the Fenton-like processes for removing direct Blue 15 dye (DB15) from aqueous solution. Characterization techniques were applied on the resultant nanoparticles such as SEM, BET, EDAX, FT-IR, XRD, and zeta potential. Specifically, the rounded and shaped as spherical nanoparticles were found for green synthesized iron/copper nanoparticles (G-Fe/Cu NPs) with the size ranging from 32-59 nm, and the surface area was 4.452 m2/g. The effect of different experimental factors was studied in both batch and continuous …