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Reconfiguration-Driven Assembly Of Inorganic Nanomembranes, Divya Jyoti Prakash May 2025

Reconfiguration-Driven Assembly Of Inorganic Nanomembranes, Divya Jyoti Prakash

Chemical and Biological Engineering ETDs

This thesis focuses on the guided self-assembly of metastable nanomembranes (NMs) that are either amorphous or polycrystalline. Guided self-assembly of NMs is a robust and scalable method to obtain a variety of three-dimensional structures such as helices, rolled-up tubes, and networks of interconnected channels. These 3D structures have important applications as on-chip actuators, sensors, inductors, transformers, waveguides, and antennas. Furthermore, a large amount of strain and strain gradient can be imparted in NMs by bending them to a nanoscale and microscale radius of curvature, making guided self-assembly on NMs a viable route to extreme strain engineering of amorphous and polycrystalline …


Synthesis Of Geopolymer Using Coal Fly Ash And Corn Stover, Anu Paneru May 2024

Synthesis Of Geopolymer Using Coal Fly Ash And Corn Stover, Anu Paneru

Master's Theses

The development of each nation is dependent on its infrastructure, and nations are competing with others in infrastructure, especially in the construction of roadways, since they play a vital role in the economic and social development of the nation. The conventional materials used for road construction are cement and asphalt, which pose significant environmental challenges. This thesis explores the potential of fly ash (FA) and corn stover (CS) in synthesizing geopolymer, as an alternative material for the construction of roads. The study examines the impact of FA and CS percentages and the particle sizes of CS on the compressive strength, …


A Comprehensive Review Of Fischer-Tropsch Synthesis Processes To Produce Sustainable Diesel And Aviation Fuel, Joseph C. Steinagel May 2024

A Comprehensive Review Of Fischer-Tropsch Synthesis Processes To Produce Sustainable Diesel And Aviation Fuel, Joseph C. Steinagel

Honors College Theses

The greatest threat known to humankind today is global warming. It affects every nation on the planet and the natural order of all living things. Consequently, this ongoing crisis necessitates action to scientifically revolutionize important areas of society, including researching modern adaptations of the transportation industry. In that regard, it has been determined that an effective short-term answer to eliminating carbon emissions is to produce sustainable fuels that run cooperatively with the well-established machines of today. Sustainable aviation fuel (SAF) is one such topic of interest, and the Fischer-Tropsch synthesis process is an effective way of producing SAF. To that …


Computational Predictions Of Heart Failure Drug Effects On Cardiac Fibrosis, Aaron Gardner May 2024

Computational Predictions Of Heart Failure Drug Effects On Cardiac Fibrosis, Aaron Gardner

Chemical Engineering Undergraduate Honors Theses

The extracellular matrix is a complex system surrounding cells that is crucial to all of the cardiovascular system’s functions. Fibrosis is an excessive accumulation (scarring) of the extracellular matrix. Fibrosis is typically a negative event, and the scarring must be reduced in the heart in order to maintain its functionality. Due to this, simulations are run using the software “Netflux” in order to determine the effects of different heart failure drugs on cardiac fibrosis. The drugs that were simulated were an ACE Inhibitor, BAR Beta Blocker, ARB Blocker, and Entresto. These drugs were simulated over 50 hours at three different …


Integrating Galectin-3 Into A Computational Model Of Cardiac Fibrosis Progression, Adam Pieratt May 2024

Integrating Galectin-3 Into A Computational Model Of Cardiac Fibrosis Progression, Adam Pieratt

Chemical Engineering Undergraduate Honors Theses

Cardiac fibrosis, a large contributor to heart failure, is the excessive accumulation of extracellular matrix in response to stress or injury. There are no approved treatments for cardiac fibrosis, and targeting specific species involved creates complex problems for drug development, so a computational model of the cardiac fibroblast signaling network can be used to observe the interactions involved in the progression of cardiac fibrosis. In this paper, a new protein called galectin-3 is integrated into this existing model, and connections are established to expand the coverage of the network. The additions are described, simulated using Netflux biological system simulation software, …


Optimization Of Collagen And Cell Concentrations For Engineered Tissues, Avery Fiser May 2024

Optimization Of Collagen And Cell Concentrations For Engineered Tissues, Avery Fiser

Chemical Engineering Undergraduate Honors Theses

Improvements regarding the drug discovery process are necessary due to less than 1% of drugs making it from the initial discovery phase to patient treatment in clinics. One method of enhancing this process involves improving the relevance and dependability of in vitro testbeds utilized during pre-clinical testing. Improvement along these factors can provide a more relevant view for eventual drug behavior in patients. This additional relevance can allow for a reduced timeline in drug development for improving patient care. A consistent and morphologically sound baseline engineered tissue is vital to the creation of successful experimental models. Parameters such as cell …


Modeling Sex-Specific Changes In Myocardial Fibrosis, Grace Martin May 2024

Modeling Sex-Specific Changes In Myocardial Fibrosis, Grace Martin

Chemical Engineering Undergraduate Honors Theses

Heart disease the leading cause of death for both men and women in the United States. Cardiac fibrosis, or accumulation of extracellular matrix proteins in the heart, can occur after a heart attack and increase the risk for further complications. Current treatments for heart disease do not include extracellular matrix regulators, partly due to the complicated signaling network responsible for the production of these proteins. By using a computational model of the signaling network in cardia fibroblasts, the relationship between particular molecules and downstream extracellular matrix production can be examined.

Biological sex is an important factor for cardiac health and …


Biomass Derived Lignin Polymer Modification For Sustainable Chemical Engineering Applications, Samantha Glidewell, Keisha Walters May 2024

Biomass Derived Lignin Polymer Modification For Sustainable Chemical Engineering Applications, Samantha Glidewell, Keisha Walters

Chemical Engineering Undergraduate Honors Theses

Lignin is an abundant naturally occurring plant-based polymer that is branched, highly unsaturated, and rich in aliphatic and aromatic hydroxyl groups. Lignin is a significant byproduct of the wood pulp and paper industries; however, it has yet to be widely utilized in commercial applications due to its non-linear structure, broad range of molecular weights, hydrophobicity, high rigidity, and brittleness. Recent investigations into modifying lignin to broaden its potential uses have shown promising results. This thesis explores different modification techniques of the naturally occurring hardwood lignin polymer for specific applications in areas of water treatment and polyurethane (PU) production. The first …


Design And Develop Lignin Based Recyclable Copolymers For Hydrophobic Coatings, Di Xie May 2024

Design And Develop Lignin Based Recyclable Copolymers For Hydrophobic Coatings, Di Xie

Doctoral Dissertations

Due to the abundance, renewability, biodegradability, overall hydrophobicity, good compatibility with cellulose, and anti-UV/oxidant abilities, lignin has great application potentials in hydrophobic coatings on cellulose-based substrates. However, lignin's structural heterogeneity and rigidity challenge its value-added utilization. Herein, Kraft lignin (KL), from paper mills, is fractionated into more homogeneous fractions (FL), nanosized into lignin micro-nanospheres (LMNS), chemically modified and copolymerized with other constituents to fabricate hydrophobic coating materials with improved coating performances.

To investigate structure-property relationships of lignin-based copolymers, solvent fractionation is conducted to obtain FLs with different molecular weight (MW) and hydroxyl (OH) contents to prepare copolymers by integrating with …


Computational Study Of Confined Cytoskeletal Assemblies: Simple Rules, Complex Behavior, Oghosa Honor Akenuwa May 2024

Computational Study Of Confined Cytoskeletal Assemblies: Simple Rules, Complex Behavior, Oghosa Honor Akenuwa

Doctoral Dissertations

The actin cytoskeleton is crucial for cellular processes and proper organization in cells. Physical regulators like actin crosslinking proteins, molecular motors, and physical confinement significantly impact the organization of the actin cytoskeleton. Despite advances, much remains unknown about how these physical regulators affect actin organization. In this thesis, we employ coarse-grained computer simulations to investigate the effect of physical regulators on the dynamics and organization of semiflexible actin filaments. First, we explore the role of crosslinker properties and confinement shape on actin organization by varying the system shape, the number and type of crosslinking proteins, and the length of filaments. …


Engineering Of Functional Hybrid Nanocomposites For Renewable Energy Applications Via Laser Ablation, Mahshid Mokhtarnejad May 2024

Engineering Of Functional Hybrid Nanocomposites For Renewable Energy Applications Via Laser Ablation, Mahshid Mokhtarnejad

Doctoral Dissertations

Carbon-based hybrid nanocomposites (HNCs) have increasingly gained prominence in the materials science community due to their widespread applications in advanced energy storage and conversion devices. Yet, current, and conventional methods to synthesize tailored HNC structures involve complex and multi-step processes that often require harsh chemical reagents. To address the majority of these shortcomings, this thesis proposes Laser Ablation Synthesis in Solution (LASiS) as a rapid, inexpensive, and facile technique for synthesis of Metal-Organic Framework (MOF)–derived and Metal Oxide/reduced Graphene Oxide (rGO) HNCs in an environmentally friendly fashion. These engineered composite nanomaterials show superior properties as (1) non-precious medal based electrocatalysts …


Scale-Up And Measurement Enhancements Of A Biogenerator Bioreactor, Jason J. Glas Apr 2024

Scale-Up And Measurement Enhancements Of A Biogenerator Bioreactor, Jason J. Glas

Electronic Thesis and Dissertation Repository

Renewable energies in the form of wind and solar have seen steadfast growth across the world, however the abundance of these technologies that demonstrate short-term variability in power output threatens power grid stability and necessitates the use of fossil fuels for rapid throttling capability. A requirement for large scale energy storage systems becomes necessary and a system based on hydrogen generation, storage, and consumption for electrical grid supply-demand stabilization using a ferric sulfate oxidant is herein explored, named the BioGenerator. As the name implies, the system functions as an indirect microbial fuel cell using a biologically active broth dominated by …


Production Of Mrna Vaccine For Influenza, Christina Miller Apr 2024

Production Of Mrna Vaccine For Influenza, Christina Miller

Honors Theses

The objective of this project is to design a process to produce an mRNA influenza vaccine that serves as an alternative to conventional influenza vaccines, replacing current options with innovative mRNA technologies. Given that older populations are most likely to follow up on immunizations consistently, and the increasing average age worldwide, the market for this project appears to be expanding in the next 80 years. Additionally, experts predict more frequent mutations and outbreaks of viral disease from a variety of factors including globalization and global temperature trends. Rapid response to these viral outbreaks will continue to be as, or even …


Investigation Of Segregation In Mixing Pharmaceutical Powders Using Passive Acoustic Emissions In A V-Blender, Omar Salem Apr 2024

Investigation Of Segregation In Mixing Pharmaceutical Powders Using Passive Acoustic Emissions In A V-Blender, Omar Salem

Electronic Thesis and Dissertation Repository

Powder mixing is a crucial and complex step in pharmaceutical production. Monitoring of mixing and segregation processes can be achieved using process analytical technologies to improve product quality. Passive acoustic emissions were examined during mixing in a V-blender. Vibrations from the emissions were measured through an accelerometer affixed to the outer V-shell arm lid. Horizontal and vertical loading configurations of particles were examined. Stable mixtures were reached when the measured amplitude plateaued around the approximate weighted average of the particles in the outer V-shell arm. Horizontal loading trials mixed faster and reached stable mixtures in fewer revolutions than vertical loading …


Research On 3d Printing Resin Exposure Properties And Its Application On Centrifugal Microfluidic Platform Based On Fluorescence Detection, Zheng Qiao Apr 2024

Research On 3d Printing Resin Exposure Properties And Its Application On Centrifugal Microfluidic Platform Based On Fluorescence Detection, Zheng Qiao

LSU Doctoral Dissertations

This dissertation encapsulates significant advancements in the field of SLA 3D printing and centrifugal microfluidics. Central to the research is the development of a novel mathematical model for predicting trapped resin thickness in SLA 3D printing, a groundbreaking contribution that addresses a critical aspect of printing intricate structures. This model, the first to establish a mathematical relationship for resin thickness, is rooted in a comprehensive study of the resin curing process. The research leverages the concept of 'critical dosage' for resin curing, leading to a more refined and theoretically grounded approach for calculating curing thickness. Experimentation further validates the model, …


Numerical Study Of Ozone Decomposition Reaction Behaviours In Gas-Solids Circulating Fluidized Bed Reactors, Zhengyuan Deng Apr 2024

Numerical Study Of Ozone Decomposition Reaction Behaviours In Gas-Solids Circulating Fluidized Bed Reactors, Zhengyuan Deng

Electronic Thesis and Dissertation Repository

This study numerically investigated the reaction behaviours of catalytic ozone decomposition reaction in a 10.2-meter-tall gas-solids circulating fluidized bed (CFB) reactor. A pseudo-homogeneous reactive transport model for ozone decomposition, integrated with the two-fluid model, was developed and validated using experimental data. Based on the model, the impacts of turbulence models, specularity coefficients, and simulation methods on reaction behaviours in the CFB riser reactor were explored. These three factors were found to significantly affect the hydrodynamic characteristics and the reaction behaviours in the riser. A comparative study of CFB riser and downer reactors was conducted. Operations in the direction of and …


Benchmarking Of A Sco2 Heat Exchanger Flow Loop, David Velasco Apr 2024

Benchmarking Of A Sco2 Heat Exchanger Flow Loop, David Velasco

Doctoral Dissertations and Master's Theses

Heat transfer of supercritical carbon dioxide (sCO2) was studied experimentally by commissioning a sCO2 flow loop featuring a horizontal tube-in-tube counterflow heat exchanger with a circular cross section. The main objective was to establish experimental heat transfer research capabilities for sCO2 at Embry-Riddle Aeronautical University’s (ERAU) Thermal Science Lab. sCO2 experiences a drastic change in thermophysical properties near its critical point that results in unique heat transfer characteristics. The high pressures at which sCO2 exists make the large gradients in thermophysical and transport properties difficult to study, experimentally and numerically. However, understanding the heat transfer characteristics and thermophysical behavior of …


Quasi-Static And Impact Load Response Of Bfrp-Reinforced Concrete Beams And Post-Terrorist-Attack Sub-Assemblages, José Luis Carrasquillo Apr 2024

Quasi-Static And Impact Load Response Of Bfrp-Reinforced Concrete Beams And Post-Terrorist-Attack Sub-Assemblages, José Luis Carrasquillo

Civil & Environmental Engineering Theses & Dissertations

This dissertation presents the outcome of a theoretical and experimental study of Basalt Fiber Reinforced Polymer (BFRP) reinforced concrete beams and post-terrorist-attack subassemblages subjected to either quasi-static or impact load. Both BFRP reinforcement as well as BFRP fabric are used in this investigation. The sub-assemblage consists of an otherwise two-span beam converted to a fixed-end single-span one owing to the loss of a middle column blasted off during the terrorist attack. The simply supported beams are subjected to a midspan quasistatic or an impact load. However, each sub-assemblage is subjected to a quasi-static load up to collapse to simulate the …


Thermo-Elasto-Plastic Stability Of Biaxially Loaded Hollow Rectangular Section Steel Beam-Columns With Applied Torsion, George Adomako Kumi Apr 2024

Thermo-Elasto-Plastic Stability Of Biaxially Loaded Hollow Rectangular Section Steel Beam-Columns With Applied Torsion, George Adomako Kumi

Civil & Environmental Engineering Theses & Dissertations

Presented herein is an experimental and theoretical study of biaxially loaded hollow rectangular section steel beam-columns with applied torsion at elevated temperatures. The theoretical analysis is based on a system of simultaneous materially nonlinear differential equations of equilibrium for which an iterative semi-analytic solution approach is formulated. Although the primary goal of this research is to study the influence of elevated temperatures on the steel member with the complex loading, rigorous analysis is also conducted of the member at ambient temperature for comparison. The experimental part of the study involves conducting tests on the members at both ambient and high …


Investigation Of Gas Dynamics In Water And Oil-Based Muds Using Das, Dts, And Dss Measurements, Temitayo S. Adeyemi Mar 2024

Investigation Of Gas Dynamics In Water And Oil-Based Muds Using Das, Dts, And Dss Measurements, Temitayo S. Adeyemi

LSU Master's Theses

Reliable prediction of gas migration velocity, void fraction, and length of gas-affected region in water and oil-based muds is essential for effective planning, control, and optimization of drilling operations. However, there is a gap in our understanding of gas behavior and dynamics in water and oil-based muds. This is a consequence of the use of experimental systems that are not representative of field-scale conditions. This study seeks to bridge the gap via the well-scale deployment of distributed fiber-optic sensors for real-time monitoring of gas behavior and dynamics in water and oil-based mud. The aforementioned parameters were estimated in real-time using …


Harnessing Nanocellulose For Sustainable Carbon Capture: Synthesis, Processing, And Performance Evaluation, Jerred C. Wassgren Mar 2024

Harnessing Nanocellulose For Sustainable Carbon Capture: Synthesis, Processing, And Performance Evaluation, Jerred C. Wassgren

Doctoral Dissertations

Scientists and governments have recognized the need for environmental remediation, most notably with the adoption of the Paris Agreement in 2016. One of the major concerns is the production of greenhouse gases (GHGs). The major GHG is carbon dioxide (CO2) in which humans emit over 36 gigatons yearly. Atmospheric CO2 is responsible for 60% of the heat retained by the earth – resulting in rising temperatures, melting ice caps, and increasing ocean acidification. Therefore, a major goal of the Paris Agreement was to reduce GHG emissions as well as the capture of CO2 from the atmosphere. …


Thermal, Electrical, And Spin Transport: Encompassing Low-Damping Ferromagnets And Antiferromagnetic/Ferromagnetic Heterostructures, Matthew Ryan Natale Mar 2024

Thermal, Electrical, And Spin Transport: Encompassing Low-Damping Ferromagnets And Antiferromagnetic/Ferromagnetic Heterostructures, Matthew Ryan Natale

Electronic Theses and Dissertations

Continuing technological advancements bring forth escalating challenges in global energy consumption and subsequent power dissipation, posing significant economic and environmental concerns. In response to these difficulties, the fields of thermoelectrics, spintronics, and spincaloritronics emerge as contemporary solutions, each presenting unique advantages. Thermoelectric devices, based on the Seebeck effect, other a passive, carbon-free energy generating solution from waste heat. Although current thermoelectric technology encounters hurdles in achieving optimal efficiencies without intricate designs or complex materials engineering, recently research into low-damping metallic ferromagnetic thin films have provided a new method to enhance spin wave lifetimes, thus contributing to thermoelectric voltage improvements. As …


Steminism: Analyzing Factors That Improve Retention Of Women In Stem, Kira Carter, Jane Kelley, Jason Vasser-Elong, Rc Patterson Feb 2024

Steminism: Analyzing Factors That Improve Retention Of Women In Stem, Kira Carter, Jane Kelley, Jason Vasser-Elong, Rc Patterson

Dissertations

Our co-authored research ‘Steminism: Analyzing Factors That Improve Retention for Women as STEM Majors’ analyzed factors that contributed to the retention of women in science, technology, engineering, and mathematics (STEM) programs at Missouri University of Science & Technology (Missouri S&T). Women make up half of the US population, and while careers in (STEM) are an integral part of the US economy, women are underrepresented in these career fields. The purpose of our dissertation is to address the underrepresentation of women in STEM majors. Our methodology included homogeneous sampling to collect qualitative data. More specifically, we consulted with academic advisors and …


Exploring The Electrochemical Performance Of Calcium-Ion Batteries With Novel Cathodes And Electrolytes, Paul Alexis Chando Jan 2024

Exploring The Electrochemical Performance Of Calcium-Ion Batteries With Novel Cathodes And Electrolytes, Paul Alexis Chando

Dissertations - ALL

The development of electric vehicles and energy storage devices are part of larger international efforts to create a sustainable future. Lithium-ion batteries have become crucial components to powering these technologies. However, the growing dependence of this singular battery chemistry to power an ever expanding landscape of technologies raises sustainability issues around lithium. Exploration of alternate battery chemistries have become part of research efforts to meet global energy demands. Calcium has emerged as one such battery system that could help alleviate stresses placed on lithium with its energy density and cost. Battery chemistries are unique, and each battery possesses its own …


Design Of Active Pharmaceutical Ingredients Solid States In Crystallization Processes, Weizhong Gong Jan 2024

Design Of Active Pharmaceutical Ingredients Solid States In Crystallization Processes, Weizhong Gong

Electronic Thesis and Dissertation Repository

Crystallization is an important technique to obtain solid-state drugs from solutions. Physicochemical properties of the active pharmaceutical ingredients (APIs) are determined by crystallization. More than half of the active pharmaceutical ingredients exhibit polymorphism, the phenomenon of chemical species showing more than one unit-cell structure in the solid state. Controlling polymorphism is one of the most important goals during pharmaceutical manufacturing. Nevertheless, the control of polymorphism is sometimes not enough to realize the targeted physicochemical properties. Suitable additives (coformers/salt formers) are explored to generate new multi-component solid phases of poorly soluble/bioavailable active pharmaceutical ingredients (APIs). The design of pharmaceutical cocrystals and …


The Effect Of Steam Explosion On Lipids Extraction From Microalgae And Derivation Of Pectin Films From Waste Culture, Shahil Chhiba Jan 2024

The Effect Of Steam Explosion On Lipids Extraction From Microalgae And Derivation Of Pectin Films From Waste Culture, Shahil Chhiba

Electronic Thesis and Dissertation Repository

The objective of this study was to investigate the properties of sustainable replacements for plastics and diesel fuel, derived from microalgae (Chlorella vulgaris) subjected to steam explosion. During the process, oven temperatures of up to 500 °C were reached, with the experiments left for different times after reaching their maximum internal temperature. Lipids were extracted from algal cultures using a modified Folch method. The waste microalgae were combined with pectin and glycerol to form biodegradable films, and their solubilities and tensile strengths were measured. The highest yield was 124 mg lipids/g microalgae from 400 °C steam explosion for …


Integrated Computer-Aided Design, Experimentation, And Optimization Approach For Perovskites And Petroleum Packaging Processes, Swapana Subbarao Jerpoth Jan 2024

Integrated Computer-Aided Design, Experimentation, And Optimization Approach For Perovskites And Petroleum Packaging Processes, Swapana Subbarao Jerpoth

Theses and Dissertations

According to the World Economic Forum report, the U.S. currently has an energy efficiency of just 30%, thus illustrating the potential scope and need for efficiency enhancement and waste minimization. In the U.S. energy sector, petroleum and solar energy are the two key pillars that have the potential to create research opportunities for transition to a cleaner, greener, and sustainable future. In this research endeavor, the focus is on two pivotal areas: (i) Computer-aided perovskite solar cell synthesis; and (ii) Optimization of flow processes through multiproduct petroleum pipelines. In the area of perovskite synthesis, the emphasis is on the enhancement …


Cancer Treatment By Targeting Hdac4 Translocation Induced By Microsecond Pulsed Electric Field Exposure: Mechanistic Insights Through Kinases And Phosphatases, Zahra Safaei Jan 2024

Cancer Treatment By Targeting Hdac4 Translocation Induced By Microsecond Pulsed Electric Field Exposure: Mechanistic Insights Through Kinases And Phosphatases, Zahra Safaei

Theses and Dissertations

Epigenetic modifications, arising from sub-cellular shifts in histone deacetylase (HDAC) activity and localization, present promising strategies for diverse cancer treatments. HDACs, enzymes responsible for post-translational histone modifications, induce these epigenetic changes by removing acetyl groups from ε-N-acetyl-lysine residues on histones, thereby suppressing gene transcription. Within the HDAC group, class IIa HDACs are notable for their responsiveness to extracellular signals, bridging the gap between external stimuli, plasma membrane, and genome through nuclear-cytoplasmic translocation. This localization offers two significant mechanisms for cancer treatment: nuclear accumulation of HDACs represses oncogenic transcription factors, such as myocyte-specific enhancer factor 2C (MEF2C), triggering various cell death …


Development Of A Xenograft For Annular Repair Using Pulsed Electric Field Exposures For Enhanced Decellularization, Prince Mensah Kwaku Atsu Jan 2024

Development Of A Xenograft For Annular Repair Using Pulsed Electric Field Exposures For Enhanced Decellularization, Prince Mensah Kwaku Atsu

Theses and Dissertations

Severe back injuries and chronic pain necessitate surgical replacement of damaged intervertebral disc (IVD) cartilage in advanced disease stages. Bovine IVD tissue has been exposed to an upper threshold pulsed electric field (PEF) dose, causing cell death without thermal damage to the tissue. Subsequent PEF exposures at lower magnitudes have accelerated the removal of immunogenic biomolecules though electrokinetic extraction using optimized aqueous solutions. This approach yields a natural scaffold, ready for biocompatibility and mechanical strength assessment. The effects of microsecond pulsed electric fields (µsPEF) on primary bovine AF fibroblast-like cells have been characterized in vitro. PEFs of 10 and 100 …


Molecular Understanding And Design Of Deep Eutectic Solvents And Proteins Using Computer Simulations And Machine Learning, Usman Lame Abbas Jan 2024

Molecular Understanding And Design Of Deep Eutectic Solvents And Proteins Using Computer Simulations And Machine Learning, Usman Lame Abbas

Theses and Dissertations--Chemical and Materials Engineering

Hydrophobic deep eutectic solvents (DESs) have emerged as excellent extractants. A major challenge is the lack of an efficient tool to discover DES candidates. Currently, the search relies heavily on the researchers’ intuition or a trial-and-error process, which leads to a low success rate or bypassing of promising candidates. DES performance depends on the heterogeneous hydrogen bond environment formed by multiple hydrogen bond donors and acceptors. Understanding this heterogeneous hydrogen bond environment can help develop principles for designing high performance DESs for extraction and other separation applications. This work investigates the structure and dynamics of hydrogen bonds in hydrophobic DESs …