Show simple item record

dc.contributor.authorShukla, Charu L.en_US
dc.date.accessioned2007-05-25T17:22:22Z
dc.date.available2007-05-25T17:22:22Z
dc.date.issued2007-01-03en_US
dc.identifier.urihttp://hdl.handle.net/1853/14510
dc.description.abstractGas-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.publisherGeorgia Institute of Technologyen_US
dc.subjectMolecular dynamics simulationsen_US
dc.subjectSupercritical fluidsen_US
dc.subjectGas-expanded liquidsen_US
dc.subjectCarbon dioxideen_US
dc.subjectSeparationsen_US
dc.subject.lcshMolecular dynamics Computer simulationen_US
dc.subject.lcshSolventsen_US
dc.subject.lcshGasesen_US
dc.subject.lcshLiquidsen_US
dc.titleComputationally Probing the Cybotactic Region in Gas-Expanded Liquidsen_US
dc.typeDissertationen_US
dc.description.degreePh.D.en_US
dc.contributor.departmentChemical Engineeringen_US
dc.description.advisorCommittee Chair: Eckert, Charles; Committee Co-Chair: Liotta, Charles; Committee Member: Gallivan, Martha; Committee Member: Hernandez, Rigoberto; Committee Member: Meredith, Carsonen_US


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record