CO2 is known to be an environmentally benign solvent. However, its feeble solvent power inhibits its wide use in industrial applications.
The ultimate goal of this research is to design and optimize polymers that are highly soluble in CO2. Molecular modeling methods have been used
to analyze the results from experiments and make predictions. We have employed ab initio quantum mechanical methods to investigate interactions between CO2 molecules and polymers. This is done by computing the interactions between CO2 and polymer moieties and important functional groups. These functional groups include ether oxygens, carbonyl oxygens, and fluorines. We have identified several factors that believed to be responsible for CO2-philicity. These factors include multiple site bindings, acidic hydrogens,
and geometric considerations. We have designed three possible CO2-soluble molecules based on our calculation results. Our experimental colleagues have synthesized and tested the corresponding polymers to compare with our predictions.
Single wall carbon nanotubes have attracted significant scientific interest as adsorption media since their discovery. Fluids confined in nanotubes have significantly different behavior from bulk fluids. We have performed simulations for alkanes adsorbed in the internal and external
sites of carbon nanotubes. The simulation results
qualitively match the experimental data from temperature programmed desorption. The diffusion coefficients in bulk and confined phases have been calculated. We have also studied the structure and
infrared spectra of water adsorbed in nanotubes over a wide range of temperatures. Our simulation studies have identified the essential physics responsible for a distinctive infrared band observed in recent experiments.
| Identifer | oai:union.ndltd.org:PITT/oai:PITTETD:etd-07252006-113405 |
| Date | 31 January 2007 |
| Creators | Wang, Yang |
| Contributors | Kenneth D. Jordan, Eric J. Beckman, Robert M. Enick, J. Karl Johnson |
| Publisher | University of Pittsburgh |
| Source Sets | University of Pittsburgh |
| Language | English |
| Detected Language | English |
| Type | text |
| Format | application/pdf |
| Source | http://etd.library.pitt.edu/ETD/available/etd-07252006-113405/ |
| Rights | unrestricted, I hereby certify that, if appropriate, I have obtained and attached hereto a written permission statement from the owner(s) of each third party copyrighted matter to be included in my thesis, dissertation, or project report, allowing distribution as specified below. I certify that the version I submitted is the same as that approved by my advisory committee. I hereby grant to University of Pittsburgh or its agents the non-exclusive license to archive and make accessible, under the conditions specified below, my thesis, dissertation, or project report in whole or in part in all forms of media, now or hereafter known. I retain all other ownership rights to the copyright of the thesis, dissertation or project report. I also retain the right to use in future works (such as articles or books) all or part of this thesis, dissertation, or project report. |
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