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ATOMISTIC SIMULATION OF NANOPOROUS LAYERED DOUBLE
HYDROXIDE MATERIALS AND THEIR PROPERTIES
by
Nayong Kim
A Dissertation Presented to the
FACULTY OF THE GRADUATE SCHOOL
UNIVERSITY OF SOUTHERN CALIFORNIA
In Partial Fulfillment of the
Requirements for the Degree
DOCTOR OF PHILOSOPHY
(CHEMICAL ENGINEERING)
December 2007
Copyright 2007 Nayong Kim
Object Description
| Title | Atomistic simulation of nanoporous layered double hydroxide materials and their properties |
| Author | Kim, Nayong |
| Author email | nayongki@usc.edu |
| Degree | Doctor of Philosophy |
| Document type | Dissertation |
| Degree program | Chemical Engineering |
| School | Viterbi School of Engineering |
| Date defended/completed | 2007-10-30 |
| Date submitted | 2007 |
| Restricted until | Unrestricted |
| Date published | 2007-11-16 |
| Advisor (committee chair) | Sahimi, Muhammad |
| Advisor (committee member) |
Tsotsis, Theodore T. Mak, Chi Ho |
| Abstract | The goal of this study was to develop a new approach to atomistic simulation that would improve the microscopic analysis of the properties of nanoporous layered double hydroxides materials. Energy minimization and molecular dynamics simulation techniques were used to develop atomistic models of LDH materials, and to study diffusion and adsorption isotherms.; Various morphological properties of LDH were computed, including their vibrational frequency, X-ray diffraction and basal spacing distances. These results were found to be in good agreement with the experimental data at various temperatures. The self-diffusivity were also computed and compared with the experimental data. The sorption isotherms of carbon dioxide in LDH material were computed. Both computed diffusivities and sorption isotherms were in good quantitative agreement with experimental data from our group at USC.; In this study, we tried to carry out different approaches for improving the atomistic simulation methodology. A polycrystalline LDH structure was generated based on single crystals to compute the diffusivity and adsorption isotherms. The results qualitatively agreed with the experimental data, and also proposed the optimal number of particles in the polycrystalline LDH simulation. A dual crystal LDH structure was developed to compute the adsorption of arsenate molecules from anaqueous solution, and the result of simulation were compared with the experimental data. |
| Keyword | atomistic simulation; layered double hydroxide; nanoporous |
| Language | English |
| Part of collection | University of Southern California dissertations and theses |
| Publisher (of the original version) | University of Southern California |
| Place of publication (of the original version) | Los Angeles, California |
| Publisher (of the digital version) | University of Southern California. Libraries |
| Type | texts |
| Legacy record ID | usctheses-m931 |
| Contributing entity | University of Southern California |
| Rights | Kim, Nayong |
| Repository name | Libraries, University of Southern California |
| Repository address | Los Angeles, California |
| Repository email | cisadmin@dots.usc.edu |
| Filename | etd-Kim-20071116 |
| Archival file | uscthesesreloadpub_Volume62/etd-Kim-20071116.pdf |
Description
| Title | Page 1 |
| Contributing entity | University of Southern California |
| Repository email | cisadmin@dots.usc.edu |
| Full text | ATOMISTIC SIMULATION OF NANOPOROUS LAYERED DOUBLE HYDROXIDE MATERIALS AND THEIR PROPERTIES by Nayong Kim A Dissertation Presented to the FACULTY OF THE GRADUATE SCHOOL UNIVERSITY OF SOUTHERN CALIFORNIA In Partial Fulfillment of the Requirements for the Degree DOCTOR OF PHILOSOPHY (CHEMICAL ENGINEERING) December 2007 Copyright 2007 Nayong Kim |
