Digital Commons Network^™

A Model-Based Reverse System Engineering Methodology For Analyzing Complex Biological Systems With A Case Study In Glycolysis, Gerald L. Fudge, Emily Brown Reeves

Faculty Publications

We propose a model-based reverse systems engineering (MBRSE) methodology for biological systems that relies on requirements analysis in conjunction with model-based systems engineering (MBSE). The goal of this methodology is to better understand complex multiscale biological systems, discover knowledge gaps, and make testable predictions. The similarities between human-engineered and biological systems motivate this approach. Furthermore, traditional reductionist paradigms in biology have proven insufficient for understanding and accurately predicting complex biological systems, as opposed to systems engineering approaches that have proven effective in supporting the design and analysis of complex engineered systems spanning multiple spatiotemporal scales. We employ our MBRSE methodology …

Computational Design Of An Electro-Organocatalyst For Conversion Of Co2 Into Long Chain Aldehydes, Foroogh Khezeli, Craig Plaisance

Faculty Publications

Density functional theory calculations employing a hybrid implicit/explicit solvation method were used to demonstrate that an electro-organocatalyst designed in our previous work for reducing CO2 to formaldehyde could also be capable of coupling formaldehyde to form long chain aldehydes. The catalytic activity is enabled by an electron-rich vicinal enediamine (>N-C═C-N<) backbone that activates formaldehyde by reversing the polarity on the carbon atom, enabling it to act as a nucleophile in the subsequent aldol addition step. The catalyst then enables reductive dehydroxylation of the aldol addition product by facilitating outer-sphere electron transfer. The optimal pH as well as the limiting potential and formaldehyde concentration are identified and related to the kinetic balance between several rate limiting steps. Finally, the optimal conditions for coupling with the CO2 reduction cycle are discussed, demonstrating that the electro-organocatalyst is capable of efficiently converting CO2 into aldehyde products with a turnover frequency (per carbon atom) on the order of 0.1-1 s-1

Revisiting The Preparation And Catalytic Performance Of A Phosphine-Modified Co(Ii) Hydroformylation Precatalyst, David R. Holzknecht, Alexandra K. Van Alstine, Brandon P. Russell, David J. Vinyard, Fabrizio Donnarumma, Matthew B. Chambers

Faculty Publications

In light of recent conflicting reports regarding the hydroformylation catalytic activity derived from cationic Co(II) precatalysts of the form [Co(acac)(bis(phosphine))]BF4, the synthetic procedures and characterization of [Co(acac)(dppBz)]BF4, 1, are evaluated. Leveraging calibrated ESI-TOF MS methodologies, substantial quantities of Co(acac)2(dppBz), 2, were observed within samples of 1. The source of the impurity, 2, is determined to derive from incomplete protonolysis of the Co(acac)2 precursor and ligand scrambling occurring during the synthesis of 1. Revised synthetic procedures using lower temperature conditions and longer reaction times afford analytically pure samples of 1 based on ESI-TOF MS and NMR spectroscopic analysis. Complex 1 is …

Unveiling Competitive Adsorption In Tio2 Photocatalysis Through Machine-Learning-Accelerated Molecular Dynamics, Dft, And Experimental Methods, Omar Allam, Mostafa Maghsoodi, Seung Soon Jang, Samuel D. Snow

Faculty Publications

The efficient harnessing of solar power for water treatment via photocatalytic processes has long been constrained by the challenge of understanding and optimizing the interactions at the photocatalyst surface, particularly in the presence of nontarget cosolutes. The adsorption of these cosolutes, such as natural organic matter, onto photocatalysts can inhibit the degradation of pollutants, drastically decreasing the photocatalytic efficiency. In the present work, computational methods are employed to predict the inhibitory action of a suite of small organic molecules during TiO2 photocatalytic degradation of para-chlorobenzoic acid (pCBA). Specifically, tryptophan, coniferyl alcohol, succinic acid, gallic acid, and trimesic acid were selected …

Entanglement From Rotating Black Holes In Thermal Baths, Ivan Agullo, Anthony J. Brady, Adrià Delhom, Dimitrios Kranas

Faculty Publications

We extend previous efforts to quantify the entanglement generated in Hawking's evaporation process by including rotation and thermal environments (e.g. the cosmic microwave background). Both extensions are needed to describe real black holes in our Universe. Leveraging techniques from Gaussian quantum information, we find that the black hole's ergoregion is an active source of quantum entanglement and that thermal environments drastically degrade entanglement generation. Our predictions are suitable to be tested in the lab using analog platforms and also provide tools to assess the fate of quantum information for black holes in more generic settings.

Blast Wave Simulator For Laminated Glass Panels Experimental Evaluation, Mahmoud T. Nawar, Ayman El-Zohairy, Alaa El-Sisi, Hani Salim

Faculty Publications

The study of blast loads on structures is important due to the potential of significant consequences in various scenarios. From terrorist attacks to industrial accidents, comprehending how structures respond to blast waves is critical for ensuring public safety and designing resilient structures. Studying these effects typically involves two main methods: free-field tests with live explosives and shock tube tests. Although shock tube testing offers certain advantages, both approaches are costly and demand significant space. This research aims to develop a cost-effective and straightforward technique for generating stress waves that closely replicate the progressive and spatial characteristics of free-field or shock …

Culturally Relevant Music Remedies For At-Risk Students, José Valentino Ruiz-Resto, Chris Shelton

Faculty Publications

This article presents a comprehensive review of the existing literature on the impact of social media on mental health. With the rapid growth and widespread adoption of social media platforms, concerns regarding their potential influence on individuals' psychological well-being have emerged. Drawing from a diverse range of studies, this review explores the various dimensions through which social media can affect mental health, including self-esteem, body image, loneliness, depression, anxiety, and addictive behaviors. The findings reveal both positive and negative outcomes, highlighting the complex relationship between social media use and mental health. Additionally, this article discusses the underlying mechanisms and potential …

Ready, Set, Grow: From Micelles To Giant Vesicles Via Biocatalytic Activation, Nicholas P. Bair, Qinyu Zhu, Bryon A. Staynings, Douglas R. Tree, Walter F. Paxton

Faculty Publications

Controlling physicochemical processes that drive changes in supramolecular aggregates is an important objective toward creating artificial soft micro- and nanomachines. Previous research explored the morphology control of membrane-based materials subjected to externally imposed chemical stimuli. Here, we modulate the microscale morphology of pH-responsive assemblies by using biocatalysis to internally generate changes in global pH. Catalytic reactions offer flexibility in the mechanism and rate at which stimuli are introduced to responsive assemblies, ultimately enabling precision and control over size and morphology. We observed, by dynamic light scattering and fluorescence microscopy, substantial microscale differences between assemblies subjected to manually titrated pH changes …

Exploring The Role Of Disciplinary Knowledge In Students' Covariational Reasoning During Graphical Interpretation, Nigar Altindis, Kathleen A. Bowe, Brock Couch, Christopher F. Bauer, Melissa L. Aikens

Faculty Publications

Background: This study investigates undergraduate STEM students’ interpretation of quantities and quantitative relationships on graphical representations in biology (population growth) and chemistry (titration) contexts. Interviews (n = 15) were conducted to explore the interplay between students’ covariational reasoning skills and their use of disciplinary knowledge to form mental images during graphical interpretation.

Results: Our findings suggest that disciplinary knowledge plays an important role in students’ ability to interpret scientific graphs. Interviews revealed that using disciplinary knowledge to form mental images of represented quantities may enhance students’ covariational reasoning abilities, while lacking it may hinder more sophisticated covariational reasoning. Detailed descriptions …

Finite Element Analysis And Optimization Of The Rotational Stiffness Of Semi-Rigid Base Connection Under Simultaneous Moment And Tension, Mahmoud T. Nawar, Ayman El-Zohairy, Ahmed G. Alaaser, Osman Hamdy

Faculty Publications

The base connection is flexible, not fully pinned/fixed, implying a nonlinear moment rotation relationship. This deviates from a linear response, where rotation is not directly proportional to the applied moment. Numerical investigations using the commercial software ABAQUS were conducted to analyze the steel base plate connections. The finite element (FE) models were verified against previous experimental results. Moreover, numerical findings of a comprehensive parametric investigation were conducted. The studied connections were examined with different configurations, including variations in the diameter, spacing, and number of the anchor bolts; the thickness of the base plate; and the applied axial force. The current …

Teaching Fairness In Preschool: Evaluating The Steps In An Anti-Bias Education, Sharon Carnahan, Courtney Trohn, Cora Burkley, Diane Terorde Doyle

Faculty Publications

How do young children learn how to talk about ethical concepts, such as fairness and equity? The current research assesses the effects of philosophy-based anti-bias lessons aimed at three to five -year-olds in a laboratory preschool and explores the relationship between socioemotional skills, language development, and understanding of ethical concepts. The constructivist curriculum was grounded in storybook lessons with corresponding activities. In a pre-post test design, we interviewed children before and after lessons in fairness education that included book reading, related games, and philosophical discussions. We found that children showed a significant increase in comprehension of equity related terms and …