Date of Award
8-25-2023
Document Type
Thesis
Degree Name
Engineering, MSE
First Advisor
Robert Fleming
Committee Members
Ilwoo Seok; Zahid Hossain
Call Number
LD 251 .A566t 2023 I85
Abstract
Silica has numerous applications across various sectors of technology, including concrete production, glass production, food additives, and semiconductor technology. The surface interaction properties of amorphous silica are crucial, yet many aspects of these interactions, particularly with passivating groups, are still not fully understood because amorphous silica’s nature is non-periodic. In this study, computational simulations are used to understand the bonding mechanism and atomic structure of the amorphous silica surfaces with different passivating groups. Amorphous silica surfaces are generated by melt-quench dynamics using classical molecular dynamics (MD). Then, subdomains of these surfaces containing an undercoordinated surface atom are selected for ab initio density functional theory calculations. Relaxed surface geometries including hydroxyl, methyl, and fluoromethyl passivating groups are determined from DFT-based structural relaxation calculations, along with Born-Oppenheimer MD at 300 K to determine the bond dissociation energy, bond length, and angle. This study provides a deeper understanding of the interactions between silica surfaces and this information can be used to improve the production and processing of silica-based materials, leading to improved product quality, reduced costs, and increased efficiency. Additionally, this research can provide a foundation for future studies on the surface interactions of amorphous silica, leading to further advances in this field.
Rights Management
This work is licensed under a Creative Commons Attribution 4.0 International License.
Recommended Citation
Islam, Md Azharul, "Structural Configuration of Amorphous Silica Surface with Different Terminating Groups Using Classical and Ab Initio Molecular Dynamics" (2023). Student Theses and Dissertations. 163.
https://arch.astate.edu/all-etd/163
