Title:
Computationally Probing the Cybotactic Region in Gas-Expanded Liquids
Computationally Probing the Cybotactic Region in Gas-Expanded Liquids
dc.contributor.advisor | Eckert, Charles A. | |
dc.contributor.advisor | Liotta, Charles L. | |
dc.contributor.author | Shukla, Charu L. | en_US |
dc.contributor.committeeMember | Gallivan, Martha | |
dc.contributor.committeeMember | Hernandez, Rigoberto | |
dc.contributor.committeeMember | Meredith, Carson | |
dc.contributor.department | Chemical Engineering | en_US |
dc.date.accessioned | 2007-05-25T17:22:22Z | |
dc.date.available | 2007-05-25T17:22:22Z | |
dc.date.issued | 2007-01-03 | en_US |
dc.description.abstract | Gas-expanded liquids (GXLs) are novel and environmentally benign solvent systems with applications in reactions, separations, nanotechnology, drug delivery, and microelectronics. GXLs are liquid mixtures consisting of an organic solvent combined with a benign gas, such as CO2, in the nearcritical regime. In this work, molecular dynamics simulations have been combined with experimental techniques to elucidate the cybotactic region or local environment in gas-expanded liquids. Molecular dynamics simulations show clustering of methanol molecules in carbon dioxide-methanol mixtures. This clustering was not observed in carbon dioxide-acetone mixtures. Furthermore, addition of carbon dioxide enhances diffusivity of solutes in gas-expanded media as shown by both simulations and Taylor-Aris dispersion experiments. Finally, local structure and local compositions around pyrene in carbon dioxide-methanol and carbon-dioxide acetone were investigated using simulations and UV-vis spectroscopy. | en_US |
dc.description.degree | Ph.D. | en_US |
dc.identifier.uri | http://hdl.handle.net/1853/14510 | |
dc.publisher | Georgia Institute of Technology | en_US |
dc.subject | Molecular dynamics simulations | en_US |
dc.subject | Supercritical fluids | en_US |
dc.subject | Gas-expanded liquids | en_US |
dc.subject | Carbon dioxide | en_US |
dc.subject | Separations | en_US |
dc.subject.lcsh | Molecular dynamics Computer simulation | en_US |
dc.subject.lcsh | Solvents | en_US |
dc.subject.lcsh | Gases | en_US |
dc.subject.lcsh | Liquids | en_US |
dc.title | Computationally Probing the Cybotactic Region in Gas-Expanded Liquids | en_US |
dc.type | Text | |
dc.type.genre | Dissertation | |
dspace.entity.type | Publication | |
local.contributor.advisor | Eckert, Charles A. | |
local.contributor.advisor | Liotta, Charles L. | |
local.contributor.corporatename | School of Chemical and Biomolecular Engineering | |
local.contributor.corporatename | College of Engineering | |
relation.isAdvisorOfPublication | 4b9f2e38-c211-4513-bc14-84855881983c | |
relation.isAdvisorOfPublication | 70381731-0633-4be9-8756-42fbf84ac767 | |
relation.isOrgUnitOfPublication | 6cfa2dc6-c5bf-4f6b-99a2-57105d8f7a6f | |
relation.isOrgUnitOfPublication | 7c022d60-21d5-497c-b552-95e489a06569 |
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