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 …

Molecular Simulations Of Mechanical Effects Of Adsorption In Gas And Liquid Phases, Alina Emelianova

Dissertations

Fluids adsorbing in nanoporous solids cause high pressures that affect the solids and the properties of the fluids themselves. This work explores the mechanical response of solids to the adsorption of gas and liquid. Chapter 1 outlines the current achievements in investigating the mechanical response of adsorbents to the adsorption process, specifically, the computational approaches to predict adsorption-induced deformation. Chapter 2 introduces the theoretical and computational methods employed in this work. Chapters 3-7 address the design and application of the computational techniques for such prediction in different systems: mesoporous silica, microporous zeolites, and metal-organic frameworks, and Chapter 8 focuses on …

Coarse-Grained Dynamically Accurate Simulations Of Ionic Liquids At Vacuum-Interface, Tyler D. Stoffel

Theses and Dissertations--Mechanical and Aerospace Engineering

Ionic liquids, possessing improved properties in many areas of technical application, are excellent candidates as components in development of next-generation technology, including ultra-high energy batteries. If they are thus applied, however, extensive interfacial analysis of any selected ionic configuration will likely be required. Molecular dynamics (MD) provides an advantageous route by which this may be accomplished, but can fall short in observing some phenomena only present at larger time/length scales than it can simulate. Often times this is approached by coarse-graining (CG), with which scope of simulation can be significantly increased. However, coarse-grained MD systems are generally known to produce …

Understanding Glycoside Hydrolase Processivity For Improved Biomass Conversion, Suvamay Jana

Theses and Dissertations--Chemical and Materials Engineering

In nature, organisms secrete synergistic enzyme cocktails to deconstruct crystalline polysaccharides, such as cellulose and chitin, to soluble sugars. The cocktails consist of multiple classes of processive and non-processive glycoside hydrolases (GH) that aid in substrate accessibility and reduce product inhibition. Processive GHs attach to chain ends and hydrolyze many glycosidic linkages in sequence to produce disaccharide units before dissociation, and as such, are responsible for the majority of hydrolytic bond cleavages. Accordingly, processive GHs are targets for activity improvements towards efficient and economical biomass conversion. However, the mechanism and factors responsible for processivity are still not understood completely at …

Effects Of Radiative Interactions In Molecular Gases Under Local And Nonlocal Thermodynamic Equilibrium Conditions, Manoj Kumar Jha

Mechanical & Aerospace Engineering Theses & Dissertations

Basic formulations, analyses, and numerical procedures are presented to investigate radiative heat interactions in diatomic and polyatomic gases under local and nonlocal thermodynamic equilibrium conditions. Essential governing equations are presented for both gray and nongray gases. Information is provided on absorption models, relaxation times, and transfer equations. Radiative flux equations are developed which are applicable under local and nonlocal thermodynamic equilibrium conditions.

The problem is solved for fully developed laminar incompressible flows between two parallel plates under the boundary condition of a uniform surface heat flux. For specific applications, three diatomic and three polyatomic gases are considered. The results are …