Thermodynamics Commons^™

Constant-Ph Molecular Dynamics At Inorganic Interfaces: Adding A New Dimension To Simulations Of Interfacial Phenomena., Ted Kalbfleisch

Electronic Theses and Dissertations

This dissertation explores the application of novel molecular dynamics simulation methods to better understand complex systems, with a particular focus on silica materials and protein interactions. Silica materials, known for their versatile surface and solution chemistries, play critical roles in catalysis, chromatography, and wastewater treatment. Despite their widespread use, the molecular-level interactions between silica surfaces and their environments remain poorly understood. To address this knowledge gap, we employed λ-dynamics enabled constant pH molecular dynamics to dynamically model protonation and deprotonation events on silica surfaces. Traditional experimental techniques such as x-ray crystallography, NMR, and cryo-EM are inadequate for probing structures in …

Smart Manufacturing Of Cement: From Lab-Scale Simulation And Testing To Industry-Scale Deployment., Juan David Tabares Tamayo

Electronic Theses and Dissertations

Cement kilns are controlled by experienced process operators who follow experience-based industry guidelines using data collected and fundamental knowledge. The manufacturing process, which is equipped with sensors and equipment, transfers data/information to the operators to aid standardized decision-making operations. In contrast, companies have used such data to develop and implement digital solutions for predictive control systems; in effect, FLSmidth and Rockwell Automation. However, despite the availability of automated control systems and investigation in automation for process monitoring and optimization, opportunities to radically optimize cement manufacturing are still abundant and in need of implementation. Therefore, this research developed simulation models and …

The Study Of Corrosion On Additive-Manufactured Metals., Braydan Daniels

Electronic Theses and Dissertations

The purpose of this study was to investigate and compare the corrosion mechanisms between wrought and additive-manufactured (3D-printed) copper and stainless steel. The experimental procedure consisted of measuring the open circuit potential, electrochemical impedance spectroscopy, linear sweep voltammetry, Tafel analysis, surface topology, and scanning electron microscopy for each metal within salt water, tap water, sulfuric acid, and synthetic body fluid (excluding copper in synthetic body fluid).

Overall, printed stainless steel was more corrosion-resistant than wrought stainless steel in tap water and synthetic body fluid based on OCP, LSV, and surface topology results. Additionally, printed copper was more corrosion-resistant than wrought …

Predicting Henry's Law Constants Of Volatile Organic Compounds Present In Bourbon Using Molecular Simulations., Christopher A Abney

Electronic Theses and Dissertations

Henry’s Law describes the partitioning of molecules into liquid and gas phases at low concentrations. Henry’s Law, which is based upon a species-dependent constant and the gas phase partial pressure, is useful for predicting phase behavior of dilute solutes. However, Henry’s Law constants are difficult to measure experimentally or to predict using structure-property or thermodynamic models. Herein, molecular simulations were used to calculate Henry’s Law constants for 18 volatile organic compounds (VOCs) present in bourbon. The novel simulations analyzed solvation thermodynamics of small organic molecules in 120 proof ethanol. A fast-growth non-equilibrium free energy method was used in which the …

A Kinetic And Thermodynamic Model Of Ethylene Dichloride Pyrolysis., Travis J Czechorski

Electronic Theses and Dissertations

Ethylene dichloride (EDC) is a precursor for the production of vinyl chloride (VCM) which is subsequently polymerized to form polyvinyl chloride (PVC). To convert EDC to VCM, EDC undergoes a pyrolysis process in the absence of oxygen at temperatures exceeding 500C. However, process yields are limited by the uncontrolled production of side-products that can degrade the quality of PVC and poison the reactor. Thus, tight process controls and costly separations guided by heuristics and plant operator experience are used to optimize EDC pyrolysis. To improve the process, I have programed a kinetic model of EDC pyrolysis based upon estimations of …