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dc.contributor.authorKile, Jennifer Lynnen_US
dc.date.accessioned2011-08-06T16:06:26Z
dc.date.available2011-08-06T16:06:26Z
dc.date.issued2004-09-09en_US
dc.identifier.otheretd-09232004-115520en_US
dc.identifier.urihttp://hdl.handle.net/10919/10127
dc.description.abstractCalculating the solvation energies of surfactants is a way to predict the cmc. The solvation energies were determined for a homologous series of betaines, (CH₃)₃N+(CH₂)nCOO- where n = 1 to 6. Their structure is composed of only the hydrophilic head group of a surfactant. The solvation energies were determined from both the gas phase energy and free energy of solution. Conformational analysis was performed on each molecule to locate the lowest energy structures and determine the Boltzmann population of each conformation for each molecule. The final solvation energies for each molecule are expectation values based on their energies and Boltzmann populations. The plotted solvation energies versus n form a parabolic curve that is similar to the literature cmc data where the betaine has a long hydrocarbon tail. However, the solvation energies peak at n = 3 and the cmc data peaks at n = 4. The dipole moments were also examined. The gas phase dipole moments were graphed and have a maximum at n = 3, similar to the solvation energy. The solution dipole moments have a linear graph, not comparable to the solvation energies. Therefore, the stability of the gas phase structures contributes more to the final solvation energy than the stability of the molecule in water. The correlation between the plots of log cmc vs n and solvation energy vs n indicates that it is possible to computationally predict the cmc with this method. The hydrophobic contribution can be accounted for based on a known correlation between chain length and the cmc, and the hydrophilic contribution can be examined with this method. Therefore, it is possible to design a new surfactant molecule that has a cmc within the range of the biological activity to be sent for synthesis.en_US
dc.format.mediumETDen_US
dc.publisherVirginia Techen_US
dc.relation.haspartthesis_paper.pdfen_US
dc.relation.hasparttitle_page.pdfen_US
dc.rightsI 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 Virginia Tech 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.en_US
dc.subjectSolvation Energyen_US
dc.subjectBetainesen_US
dc.subjectMicellesen_US
dc.subjectConformationsen_US
dc.subjectSurfactantsen_US
dc.titleSolvation Energy Calculations of Homologous Trimethylammoniocarboxylatesen_US
dc.typeThesisen_US
dc.contributor.departmentChemistryen_US
dc.description.degreeMaster of Scienceen_US
thesis.degree.nameMaster of Scienceen_US
thesis.degree.levelmastersen_US
thesis.degree.grantorVirginia Polytechnic Institute and State Universityen_US
thesis.degree.disciplineChemistryen_US
dc.contributor.committeechairGandour, Richard D.en_US
dc.contributor.committeememberTanko, James M.en_US
dc.contributor.committeememberCrawford, T. Danielen_US
dc.identifier.sourceurlhttp://scholar.lib.vt.edu/theses/available/etd-09232004-115520en_US
dc.date.sdate2004-09-23en_US
dc.date.rdate2006-09-29
dc.date.adate2004-09-29en_US


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