Engineering Commons^™

Multiscale Investigation Of Freeze Cast Process And Ion Transport For Graphene Aerogel Electrodes, Yu-Kai Weng

Doctoral Dissertations

Effective use of renewable energy resources has been regarded as the most promising solution to climate emergency and energy crisis. However, the fluctuating and intermittent nature of renewable resources causes stability issues in the electric grid. High-capacity electrical energy storage is essential to stabilize the electric power supply using renewable resources. Among various types of energy storage systems, organic redox flow battery (ORFB) has attracted attentions due to their high stability, flexibility, low cost, and environmental compatibility, but the performance of the ORFB still needs a significant improvement due to their low energy or current density. Specifically, even though the …

Transport Of Water And Ions Through Single-Walled Armchair Carbon Nanotubes: A Molecular Dynamics Study, Michelle Patricia Aranha

Doctoral Dissertations

The narrow hydrophobic interior of a carbon nanotube (CNT) poses a barrier to the transport of water and ions, and yet, unexpectedly, numerous experimental and simulation studies have confirmed fast water transport rates comparable to those seen in biological aquaporin channels. These outstanding features of high water permeability and high solute rejection of even dissolved ions that would typically require a lot of energy for separation in commercial processes makes carbon nanotubes an exciting candidate for desalination membranes. Extending ion exclusion beyond simple mechanical sieving by the inclusion of electrostatics via added functionality to the nanotube bears promise to not …

Lignin-Based Li-Ion Anode Materials Synthesized From Low-Cost Renewable Resources, Nicholas William Mcnutt

Doctoral Dissertations

In today’s world, the demand for novel methods of energy storage is increasing rapidly, particularly with the rise of portable electronic devices, electric vehicles, and the personal consumption and storage of solar energy. While other technologies have arguably improved at a rate that is exponential in accordance with Moore’s law, battery technology has lagged behind largely due to the difficulty in devising new electric storage systems that are simultaneously high performing, inexpensive, and safe.

In order to tackle these challenges, novel Li-ion battery anodes have been developed at Oak Ridge National Laboratory that are made from lignin, a low-cost, renewable …

Modeling The Self-Assembly Of Ordered Nanoporous Materials, Szu-Chia Chien

Doctoral Dissertations

Porous materials are of great importance in many fields due to their wide applications. An ongoing theme in this area is the tailoring of materials for specific applications. With a better understanding of the formation mechanisms, tailoring and controlling the pore structure may be achieved. The objective of this research is acquiring further understanding of the fundamental physics that govern the formation of these materials using molecular simulations. We are aiming to unravel the assembly process of silica porous materials using a semi-rigid silica tetrahedral model. This model together with reaction ensemble Monte Carlo simulations allows us to study the …

The Structure And Function Of Photosystem I And Photosystem I – Hydrogenase Protein Fusions: An Experimental And Computational Study, Bradley Jordan Harris

Doctoral Dissertations

Photosystem I (PSI) is a membrane protein involved in the photosynthetic cycle of plants, algae, and cyanobacteria that is of specific interest due to its ability to harness solar energy to generate reducing power. This work seeks to form an in vitro hybrid protein fusion between the membrane integral PSI protein and the membrane-bound hydrogenase (MBH) enzyme, in an effort to improve electron transport between these two proteins.

Small-angle neutron scattering (SANS) was used to characterize the detergent-solubilized solution structure of trimeric PSI from the cyanobacterium Thermosynechococcus elongatus, which showed that the detergent interacts primarily with the hydrophobic periphery …

Adsorption And Diffusion Of Gases In Nano-Porous Materials, Nethika Sahani Suraweera

Doctoral Dissertations

In this work, a systematic computational study directed toward developing a molecular-level understanding of gas adsorption and diffusion characteristics in nano-porous materials is presented. Two different types of porous adsorbents were studied, one crystalline and the other amorphous. Physisorption and diffusion of hydrogen in ten iso-reticular metal-organic frameworks (IRMOFs) were investigated. A set of nine adsorbents taken from a class of novel, amorphous nano-porous materials composed of spherosilicate building blocks and isolated metal sites was also studied, with attention paid to the adsorptive and diffusive behavior of hydrogen, methane, carbon dioxide and their binary mixtures. Both classes of materials were …