The chemical hardness of a solvent can play a decisive role in solubility and reactivity in solution. Several empirical scales of solvent softness have been proposed. We explore whether computed properties of solvent molecules can reproduce these empirical scales. Our "orbital overlap distance" quantifying the size of orbitals at a molecule's surface effectively reproduces the Marcus μ-scale of solvent softness. The orbital overlap distance predicts that the surfaces of chemically hard solvent molecules is dominated by compact orbitals possessing a small orbital overlap distance. In contrast, the surface of chemically soft solvent molecules has a larger contribution from diffuse orbitals and a larger orbital overlap distance. Other "conceptual density functional theory" descriptors, including the global hardness and electronegativity, can also reproduce empirical solvent scales. We further introduce a "solvent versatility" RMSD Dsurf scale quantifying variations in the surface orbital overlap distance. "Good" solvents such as DMSO, which combine chemically "hard" and "soft" sites within a single molecule, possess a large RMSD Dsurf. We conclude by applying this approach to predict the Marcus μ-parameters for widely-used ionic liquids and ionic liquid - cosolvent systems.

The use of macrocyclic pyridinophane has been growing in the fields of bioinorganic modeling, catalysis and imaging. However, the functionalization of the pyridine has not been fully explored. Therefore, the Green Research Group we produce a series of 12-membered tetra-aza N-heterocyclic amines, derived from pyclen with different functional groups substituted at the para position. Using Hammett plot analysis, X-ray diffraction, electrochemistry and C-C coupling catalytic results, we aim to understand the impact of these functional groups on the donating) of the ligand. From the Hammett plot results we predict how other functional groups will affect the electronics and reveal whether the resonance or inductive effects will mitigate the coordination environment.
The use of macrocyclic pyridinophane has been growing in the fields of bioinorganic complexes modeling, catalysis, and imaging. However, the functionalization of the pyridine has not been fully explored. Therefore, the Green Research Group produced a series of 12-membered tetra-aza macrocycles derived from pyclen with different functional groups substituted at the para position. Using Hammett plot analysis, X-ray diffraction, electrochemistry, and C-C coupling catalytic results, we aim to understand the impact of these functional groups on the donor ability of each ligand. From the Hammett plot results we hope to predict how other functional groups will affect the electronics and reveal whether the resonance or inductive effects will mitigate the coordination environment and reactivity of each complex.

Phenanthridone-type alkaloids isolated from certain plants of the Amaryllidaceae family are of interest due to their pharmaceutically active nature. The compounds are commonly used in research concerning cancer, Alzheimer’s disease and other human illnesses. One of the main hindrances to such research is the limited availability of many of these compounds. The Minter group is interested in the development of procedures for synthesizing such alkaloids in a cost-effective and time efficient manner, while at the same time maintaining fair to excellent yields.
Techniques toward the synthesis of natural products of the Phenanthridone type are presented herein. Manipulations were tested and optimized on a model system in order to save both time and funds while developing a synthetic pathway to be utilized in the formation of more complex compounds. Setbacks such as controlling the stereochemistry of a tetra-substituted double bond reduction have been encountered. However, adjustments are being made to avoid such difficulties in the future. Ideally, the proposed scheme will ultimately allow for the synthesis of multiple phenanthridone analogs.

Peptide nucleic acids (PNA) are artificially synthesized monomers or polymers that mimic DNA or RNA sequences. Due to their stability in biological conditions and their ability to bind complementary to DNA or RNA, PNAs have potential medicinal value since they can be used to block processes like replication or protein synthesis. Though most PNAs are commercially synthesized, the goal of this project was to begin the synthesis with propargyl bromide. This would allow the final monomer to have a propargyl group which allows functional groups (like a polyamine tail, fluorescent tag, or alkylating group) to be added at the end or any time throughout the synthesis. The PNA monomer will be made with all four DNA bases (thymine, cytosine, adenine, and guanidine) attached. Another importance of this PNA monomer is its ability to undergo click reactions to create a PNA oligomer. Click chemistry is a chemical reaction that uses copper-catalyzed coupling to combine an azide with an alkyne. The ability to use click chemistry is vital since it can be done in biological conditions, has an excellent yield with few byproducts, and is relatively quick to perform. In conclusion, this project is useful since these PNA sequences can be used to modulate processes and treat a variety of diseases while having the ability to add functional groups to track the PNA oligomer.

A library of novel pyridinophane tetra-aza macrocyclic molecules derived from 1,4,7,10-tetraaza-2,6-pyridinophane (pyclen) capable of chelating biologically relevant metal ions have been synthesized. Applications of these types of molecules currently being pursued are 1) therapeutic, focusing on radical scavenging and metal chelation and 2) diagnostic, focusing on magnetic resonance imaging (MRI) contrast agents when complexed with specific metal ions. Despite wide interest in these molecules, a full study of the electronic effects imparted by substitution to the pyridyl moiety and the subsequent impact on the metal center has not yet been conducted. The objective of the present study is to characterize metal complexes of four, new tetra-aza macrocyclic metal chelating molecules. The pyridyl functional groups studied include: A) unmodified pyridyl (L1), B) 14-hydroxyl (L2), C) 14-nitrile (L3), and D) 14--nitro (L4) modified pyclen structures. Procedures for metal ion chelation with copper (II) ion, followed by characterization and analysis of the electronic environments of each are presented.

The dye-sensitized solar cells (DSSCs) are a possible alternative tool to harvest solar energy instead of the traditional silicon-based solar cells. DSSCs offer various advantages, such as good energy conversion efficiencies in low-light condition, simple fabrication, low cost, and the ability to modify key properties of the solar cell such as the absorbance wavelengths. We are interested in developing new types of semiconductor supports for use in DSSCs based on tin(IV) oxide nanoparticles (NPs). Tin(IV) oxide offers a wide band gap and higher electron mobility as compared with the more widely used titanium dioxide. In this study, two morphologies of tin(IV) oxide, spherical and flower-like NPs, are synthesized. These two types of tin(IV) oxide NPs and mixtures of both at various ratios are used to fabricate DSSCs. We find that nanoflowers usually give the cells higher open circuit voltages but with lower photocurrent. Nanospheres give much higher photocurrent but with lower open circuit voltage. A mixture that has a 1:2 molar ratio of nanoflowers and nanospheres gave the best performance in terms of photocurrent and voltage. Furthermore, we are investigating the effect of a deposited layer of titanium(IV) oxide on top of the tin(IV) oxide to further enhance the photoperformace of the solar cells.

Amaryllidaceae isoquinoline alkaloids as well as their analogs have long been of interest as lead compounds in drug discovery due to their range of biological activity. Many of these alkaloids are cytotoxic anti-tumor agents. Moreover, there have also been studies showing the effectiveness of these molecules against yellow fever and other diseases caused by RNA- containing flaviviruses. The study of these compounds as pharmaceutical agents is hampered by their low natural abundance, which necessitates the development of laboratory syntheses of these alkaloids and their analogs.
This project focuses on the total syntheses of the Pancratistatin-type natural products that contain the phenanthridone ring system. In stage one, model systems are being investigated to develop the methodology required to introduce requisite functionality found in natural systems. Previous research from this laboratory gives the basic phenanthridone skeleton with several different functional groups, but there are no reported methods for converting these functions into polyhydroxycyclohexenes with stereochemical control. Two of the problems under investigation involve the ring expansion of a spiro ring containing an epoxide and the production of a specific trihydroxycyclohexene with control of stereochemistry. In stage two, a specific phenanthridone alkaloid will be targeted for total synthesis that uses the new methodology developed in stage one.

Organometallic catalysts are useful in many organic reactions by exploiting the Lewis acidity of the metal complex. Most catalysts available rely on precious metals like platinum and rhenium. These catalysts pose a financial and environmental barrier to many scientists. Thus, there is a need for catalysts that use less expensive and toxic metals, such as copper. A library of copper catalysts with different electronic functionalities have been synthesized and characterized by cyclic voltammetry, UV-VIS, NMR, and X-ray crystallography. It was found that the complexes with electron donating groups better stabilize the copper center, when compared to the complexes with electron withdrawing groups. However, the planar characteristics of each ligand makes them unsuitable candidates for copper catalysis because they cannot bind to the tetrahedral geometry of reduced copper. This work warrants the complexation of these ligands with other metals, like nickel or cobalt, to determine their viability as applicable organometallic catalysts.

In chemistry, cyclic compounds of twelve or more atoms are considered macrocycles. Many bioactive, natural products containing macrocycles have been isolated and synthesized. Still, construction of macrocycles is usually considered a challenging step in their synthesis. Here, a route to different-sized macrocycles is described. These macrocycles arise from spontaneous cyclization of two identical subunits comprising a central triazine displaying both a masked aldehyde and hydrazine group. The aldehyde portion is presented on a linker that can comprise varying number of carbons. By varying this linker, macrocycles of 22, 24, and 26 atoms have been prepared. Future study focuses on probing macrocycle size with increasingly larger linkers.

Room-temperature ionic liquids and deep-eutectic solvents have become unique and almost indispensible materials for various areas of sciences, medicine and engineering. The ability to engineer media with desired properties favorably distinguishes these solvents from traditionally used molecular solvents.

This poster will describe our ongoing efforts on designing various types of ionic, eutectic systems as well as approaches towards modulating their phase transitions. Studies related to controlling the self-assembly process of various solutes in this type of media will also be presented.

This project will entail assessing several varieties of common and heirloom corn from throughout Texas to identify sugar (and thus alcohol) content.
After obtaining cereal samples from a local distillery, the cereals will be processed by mashing and fermenting.
The resulting mashes will be measured for pH and S.G., then analyzed through chromatography using HPLC-RID. These samples of corn will be assessed for variations in sugar yield, both and composition and quantification. After fermentation, the HPLC-RID will be used for chromatographic analysis of ethanol concentration. Ultimately, this will provide information on the most promising corn varieties, and expose their potential as a future staples of this partner distillery.

The cost of reagents and catalysts employed in synthetic methodologies developed in academia is very rarely discussed. Yet these costs are very real as they represent a significant portion of any grant proposal budget. The Cost of Academic Methodologies (CAM) is a novel concept, which should be considered when evaluating synthetic methodologies. CAM will allow for one to quantitatively evaluate with a numerical value a particular synthetic methodology that prepares a particular product. CAM will allow for a comparison among distinctly different reactions conditions, reagents, catalytic versus stoichiometric systems, etc. Cost considerations are almost always avoided in academic publications; however CAM is a parameter that can be useful to gauge seemingly non-comparable methodologies. Unlike specious or poorly-defined considerations often seen in manuscripts, such as “harshness” of conditions, “metal-free”, “precious metals are expensive”, etc., the CAM parameter is a real, tangible, aspect of academic methodologies, which is applicable to any chemical reaction.

Hearing aids are costly, inconvenient, unappealing, and unfortunately are currently one of the only devices on the market for the hearing impaired. This explains why less than 30% of American adults with hearing impairment actually use hearing aids and in underdeveloped countries it is as low as 10%. With the abundance and accessibility of smartphones, an app that could substitute as a hearing aid could help people all over the world.

Due to technological advancement, smartphones have become powerful digital processing machines and are improved and refined constantly. It is the capability of processing sounds and playing the altered signal to the user that allows a smartphone to be used as a hearing aid. The teams before me have made an iOS app that can listen to the surrounding area and amplify sound in certain frequencies according to the user’s prescription.

This year our top priority is to pass Apple's latest requirements to put the iOS app on the App Store and add functionalities that allow it interact with the Apple Watch 4. We will then add more capabilities like developing a method to shift certain sounds from frequencies the patient cannot hear, as well to frequencies they can hear. Another new functionality would be for the app to have situational awareness so it plays the correct sound depending on the outside environment. In order to best achieve these goals, we will need some new technologies to meet Apple’s requirements and improve the performance of the app.

A website that for scheduling and managing Superfrog appearances. Customers can go to our website and request Superfrog for their event. The website automates the request process and makes it easier for employees to sign up for events. The automated process makes it easier for the admin to validate a request and accept or reject the request accordingly. The goal is to improve and enhance the experience for the customer, Superfrog employees, and the TCU spirit program.

Our problem is with the current state of online computer network and security educational materials. We are greatly influenced by the success of Seed Labs at Syracuse which does an excellent job of providing instructional materials. We have expanded on their site by creating more of an educational portal as opposed to a central site for instructional materials. Our online educational program allows both students and educational professionals to source instructional materials as well as receive support directly from the labs authors.

In March 2016, AlphaGo, an AI program by Google DeepMind, defeated the Go world champion Lee Sedol 4-1 in a five-game match, shocking the world. After March 2017 when AlphaGo again defeated the world champion, AlphaGo was improved to a newer version called AlphaZero, a stronger AI program that self-trained, with no prior knowledge, after being told only the rules of the game. From then, the strength of AI kept climbing at an astonishing rate.
Gian-Carlo Pascutto, a computer programmer who works at the Mozilla Corporation, had a track record of building competitive game engines, first in chess, then in Go. After following the latest research, he combined the Monte Carlo Tree Search and a neural network into building the world’s most successful open-source Go engines – first Leela, then LeelaZero – which mirrored the advances made by DeepMind.
Based on the open-source engines, we plan to take an alternative path of utilizing LeelaZero: finding the optimal results/playouts on different board sizes from 3x3 up to 9x9. Because of symmetry, there is a difference between an even and odd n x n board size. Therefore, we treat them separately on the following outline of the project:
- Modify the code of LeelaZero to allow all odd dimensions and obtain the results of optimal play for odd n up to 9.
- Modify the code of LeelaZero to allow all even dimensions and obtain the results of optimal plays for even n up to 8.

The new TCU and UNTHSC School of Medicine is taking a progressive approach to curriculum for their students. The standard for medical clerkships, is for a medical student to focus on a practice, then move on to the next practice. This leaves a gap of time between learning and implementing a medical practice in the real world. The Longitudinal Integrated Clerkship (LIC) will engage students in a variety of medical practices in 2 week cycles, so students will constantly be maintaining their grasp on import skills and practices. It is our job to provide the scheduling application that will best match each student and doctor, at the best times.

Sheepdog Defense Group is a local Fort Worth self-defense company that is fully licensed by the State of Texas Private Securities Bureau to provide self-defense and weapons training to help other protect their communities. Their main goal is to provide training to church groups and private schools to help them from becoming targets for acts of violence. Sheepdog Defense Group also offers this self-defense and weapons training to the public so that they can protects them selves and their families. Sheepdog Defense Group is looking for a new website that will allow customers to sign-up for classes using an interactive calendar and access an online store to purchase Sheepdog merchandise. The site will allow the Sheepdog Guards to access all of the important information needed to protect their community as well as access their own information. The site will also allow the owner to manage a wide range of services regarding the business which he is currently doing all by hand.

As part of one of the engineering capstone projects, a calibration testing system was improved with the aid of computer vision. Computer vision was integrated into this project as a solution to a rotating pedestal calibration test that was previously performed by the naked eye. The main goal of this system was to detect and track a red 635 nm wavelength laser spot with offsets as small as 0.025 inches on a 10 x 10 inch grid accurately and precisely. Designing this system involved three major criteria: camera selection, data processing hardware, and algorithm performance.
The first criteria studied in the design process was the camera. The system required a camera that was compact in size, covered the entirety of the grid at less than 11 inches, and captured high quality images. Furthermore, two main data processing hardwares were explored: Raspberry Pi and a standard test laptop. The processing hardware criteria considered were speed, portability, and maintenance. Finally, RGB and houghcircles were the two algorithms used to detect the red laser dot. Testing was conducted to compare the algorithms based on their ability to detect the laser spot, precision in tracking, and repeatability. These design considerations guided the down selects for the final components used in this system.

The LabVIEW team for the Applied Avionics Inc. project focuses on fully integrating the programming of all electrical components with LabVIEW. The major requirements for this project include utilizing LabVIEW to display and capture data feedback, completely automate the testing process, and to read and send data directly to AAI’s database. By creating an actuation and extraction feedback machine that is fully LabVIEW controlled, a variety of switch body types were able to be accommodated and tested. The machine has been shown to decrease variability of results and improve the efficiency of AAI’s current process in all aspects required.

Cloud based services such as IBM Cloud and Amazon Web Services provides a new platform for data collection, storage and processing through the internet that enables environment monitoring via wireless sensor networks. In this project, we would like to develop a cloud-based low power monitoring and notification platform using AWS. Most existing notification platforms are provided as an expensive, closed system that do not allow flexibility and is often difficult to troubleshoot. These systems require special hardware (such as unique walkie-talkies) and upgrades are pushed back due to costs.
Our system will utilize AWS Lambda functions, a cloud database, and IOT buttons so that medical staff can receive and store real time patient vitals and notifications with a data forwarding device such as a smart phone, tablet, or computer. AWS solutions are low-cost and flexible, allowing the care centers to customize the functionality to their specific needs. These buttons do not require wired power supply and have a long-lasting battery.

We are presenting a method referred to as Hydrogen Production by HyPIR Electrolysis. The method increases the rate of hydrogen production from a 1 molar potassium hydroxide and water solution under 6 volts when an infrared laser is irradiated with an optimum wavelength of light through a cell and concentrated on exposed copper electrodes. The irradiating light facilitates the dissociation of water by stretching the hydrogen oxygen bonds and increasing the rate of hydrogen production. Production of hydrogen due to the class 4 laser is altered by the specifications of laser energy, pulses per second, and spot size.

In this experiment, the mechanical properties of 3D printed specimens of different printing parameters were tested under tension. The printing parameters of these specimens were: surface resolution, infill density, and print orientation. Parts were printed in Onyx nylon with a Fused Deposition Modeling (FDM) printer called the Markforged Onyx Pro. Factorial sets of specimens using all various parameters are printed and tested to create a reference table for future engineering projects. Specimens are then printed as composite variations with continuous fibers in order to understand the benefits a composite may have.

A racecar’s suspension is one of the key contributors to its performance on a track. Each component – springs, shocks, links, etc. – can be dealt with as a variable within a mathematical model. There are hundreds of combinations of these variables, with each change affecting the stiffness ratio. Using the sway bar as the variable of interest, data acquisition, and computer modeling, a mathematical was developed for predicting the stiffness ratio as a function of sway bar diameter. This model can simplify the time-consuming iterative process that is “racecar setup” by allowing a race team to plug numbers into an equation to make predictions instead of conducting on-track test sessions to determine the results of each component change.
PDF: Attached to this email.

In our project, image tracking was employed to provide a honing mechanism for a robotic "scorpion tail" attached to a small Remotely Controlled Vehicle. The car will be controlled wirelessly through a web interface, with mobile phones being the target user. Like the Mario Kart Versus Mode, where multiple cars drive and bump into each other, the vehicle will be controlled wirelessly while the "tail" is actively seeking targets and upon close proximity will "pop" the balloon. Each car will have 3-5 balloons to start, and the objective of the tournament will be to hunt down the remaining cars and “pop” their balloons, until all cars lose their balloons and the victor remains with at least one balloon intact. Python and Google Cloud were used to make a server with for the mobile website, and C++ was used to relay the commands sent wirelessly to the vehicle's two DC motors. Image tracking was implemented using the popular computer vision OpenCV library in python. The research will conclude with a tournament on Pi day (March 22, 2019).