Title:
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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