Title:
Molecular dynamics simulation of interactions between clay minerals and a controlled organic phase

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dc.contributor.advisor Burns, Susan E.
dc.contributor.author Zhao, Qian en_US
dc.contributor.committeeMember Elliott, Crawford
dc.contributor.committeeMember Frost, David
dc.contributor.committeeMember Huang, Haiying
dc.contributor.committeeMember Huber, Christian
dc.contributor.committeeMember Santamarina, Carlos
dc.contributor.department Civil and Environmental Engineering en_US
dc.date.accessioned 2013-06-15T02:49:41Z
dc.date.available 2013-06-15T02:49:41Z
dc.date.issued 2013-04-09 en_US
dc.description.abstract Engineered organoclays are 2:1 phyllosilicate soils that have been synthesized with a controlled interlayer organic phase to exhibit enhanced strength, lower compressibility, and stronger retention of organic compounds. Engineered organoclays are highly sorptive, and have a variety of potential engineering applications as sorbents or amendments in engineered earthen barrier systems. Previous studies examined the impact of the organic coating on a soil's physical properties; however, the geochemical behaviors of organoclays, especially their interaction with organic compounds at the micro-scale, remained relatively unquantified. This study investigated the engineering behavior of montmorillonite modified with a variety of quaternary ammonium cations (QAC clays) with controlled structure and density of loading. Molecular dynamics simulations were used to model the surfactant arrangement, geochemical processes in the QAC-clay interlayer, including organic compound sorption and mass transport, as well as the surface electrokinetics of suspended QAC-clay particles. All simulations were carried out based on the combined force field of ClayFF and the Consistent-Valence Force Field to ensure the accuracy of the simulation results, and results yielded insight into the prediction of synthesized QAC-clay behaviors as sorptive material for non-polar organic compounds. en_US
dc.description.degree PhD en_US
dc.identifier.uri http://hdl.handle.net/1853/47650
dc.publisher Georgia Institute of Technology en_US
dc.subject Montmorillonite en_US
dc.subject Quaternary ammonium cation en_US
dc.subject Organoclay en_US
dc.subject Geoenvironmental Engineering en_US
dc.subject.lcsh Molecular dynamics
dc.subject.lcsh Clay minerals
dc.subject.lcsh Organic compounds
dc.subject.lcsh Clay Analysis
dc.subject.lcsh Environmental geotechnology
dc.title Molecular dynamics simulation of interactions between clay minerals and a controlled organic phase en_US
dc.type Text
dc.type.genre Dissertation
dspace.entity.type Publication
local.contributor.advisor Burns, Susan E.
local.contributor.corporatename School of Civil and Environmental Engineering
local.contributor.corporatename College of Engineering
relation.isAdvisorOfPublication dccac938-385f-44df-99db-ddb90b68a0ec
relation.isOrgUnitOfPublication 88639fad-d3ae-4867-9e7a-7c9e6d2ecc7c
relation.isOrgUnitOfPublication 7c022d60-21d5-497c-b552-95e489a06569
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