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Prediction of electrolyte solution properties using a combined Debye-Huckel, association and solvation model

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dc.contributor.authorKirby, Carl Scotten
dc.contributor.departmentGeologyen
dc.date.accessioned2014-03-14T21:50:47Zen
dc.date.adate2012-11-29en
dc.date.available2014-03-14T21:50:47Zen
dc.date.issued1989en
dc.date.rdate2012-11-29en
dc.date.sdate2012-11-29en
dc.description.abstractThis paper presents a semi-theoretical computer model that estimates individual and mean ionic activity coefficients in the NaCl-NaOH-HCl-H₂O system at 25°C. This extra thermodynamic model incorporates long-range electrostatic ion-ion interaction (Debye- Hückel effects), short-range ion-ion interactions (ion association), and short-range ion-solvent interactions (hydration). The activity of water in NaCl, NaOH, and HCl solutions is fit with maximum deviations from experimental values of 0.78%, 0.79%, and 2.09%, respectively. Ion size parameters, å, were modified slightly from literature values. Hydration numbers for individual species were chosen on the basis of best fit. Ion pair dissociation constants of 15.0 were chosen for reactions involving NaCl(aq), NaOH(aq), and HCl(aq) ion pairs. The model predicts individual ionic activity coefficients for ions and ion pairs, and predicts mean molal ionic activity coefficients for NaCl, NaOH, and HCl for solutions up to 6.0 m with maximum deviations from experimental values of 0.73%, 1.77%, and 3.86%,respectively. The estimated degree of dissociation varies widely if the ion pair dissociation constants are varied between 5 and 1000. Calculated values for trace activity coefficients, saturation solubility, and vapor pressure compare favorably to experimental data.en
dc.description.degreeMaster of Scienceen
dc.format.extentix, 75 leavesen
dc.format.mediumBTDen
dc.identifier.otheretd-11292012-040051en
dc.identifier.sourceurlhttp://scholar.lib.vt.edu/theses/available/etd-11292012-040051/en
dc.identifier.urihttp://hdl.handle.net/10919/46043en
dc.language.isoen_USen
dc.publisherVirginia Techen
dc.relation.haspartLD5655.V855_1989.K438.pdfen
dc.relation.isformatofOCLC# 20425493en
dc.rightsIn Copyrighten
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/en
dc.subject.lccLD5655.V855 1989.K438en
dc.subject.lcshElectrolyte solutionsen
dc.titlePrediction of electrolyte solution properties using a combined Debye-Huckel, association and solvation modelen
dc.typeThesisen
thesis.degree.disciplineGeologyen
thesis.degree.grantorVirginia Polytechnic Institute and State Universityen
thesis.degree.levelmastersen
thesis.degree.nameMaster of Scienceen

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