{"id":{"repo_id":"vt","oai_identifier":"oai:vtechworks.lib.vt.edu:10919/46043"},"canonical_url":"https://search.dev.ndltd.org/etd/vt/oai:vtechworks.lib.vt.edu:10919/46043","repository":{"repo_id":"vt","name":"Virginia Tech","base_url":"https://vtechworks.lib.vt.edu/oai/request"},"display":{"title":"Prediction of electrolyte solution properties using a combined Debye-Huckel, association and solvation model","abstract":"This 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.","abstract_html":"This 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.","abstract_has_math":false,"creators":["Kirby, Carl Scott"],"institution":"Virginia Tech","degree_name":"Master of Science","degree_level":"masters","degree_discipline":"Geology","degree_department":"Geology","school":null,"contributors":[],"advisors":[],"committee_chairs":[],"committee_members":[],"year":1989,"date_issued":"1989","date_published":"1989","updated_at":"2026-07-22T22:20:12Z","subjects":[],"languages":["en_US"],"rights":["In Copyright"],"rights_urls":["http://rightsstatements.org/vocab/InC/1.0/"],"identifier_entries":[{"key":"dc:identifier.other","label":"Dc Identifier Other","values":["etd-11292012-040051"],"render_values":[{"text":"etd-11292012-040051","href":null,"code":true}]}]},"links":{"outbound_url":"http://hdl.handle.net/10919/46043","outbound_label":"Handle","outbound_source":"dc:identifier.uri"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor.department","label":"Department","values":["Geology"]},{"key":"dc:creator","label":"Author","values":["Kirby, Carl Scott"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date.accessioned","label":"Dc Date Accessioned","values":["2014-03-14T21:50:47Z"]},{"key":"dc:date.available","label":"Dc Date Available","values":["2014-03-14T21:50:47Z","2012-11-29"]},{"key":"dc:date.issued","label":"Date","values":["1989"]},{"key":"dc:publisher","label":"Institution","values":["Virginia Tech"]},{"key":"dc:type","label":"Dc Type","values":["Thesis"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Geology"]},{"key":"thesis:degree_level","label":"Degree Level","values":["masters"]},{"key":"thesis:degree_name","label":"Degree Name","values":["Master of Science"]},{"key":"thesis:institution_name","label":"Thesis Institution Name","values":["Virginia Polytechnic Institute and State University"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language.iso","label":"Language (ISO)","values":["en_US"]},{"key":"dc:rights","label":"Dc Rights","values":["In Copyright"]},{"key":"dc:rights.uri","label":"Rights URI","values":["http://rightsstatements.org/vocab/InC/1.0/"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier.other","label":"Dc Identifier Other","values":["etd-11292012-040051"]},{"key":"dc:identifier.uri","label":"Identifier URI","values":["http://hdl.handle.net/10919/46043"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["This 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."]},{"key":"dc:description.degree","label":"Dc Description Degree","values":["Master of Science"]},{"key":"dc:format.medium","label":"Dc Format Medium","values":["BTD"]},{"key":"dc:title","label":"Title","values":["Prediction of electrolyte solution properties using a combined Debye-Huckel, association and solvation model"]}]}],"canonical_facts":{"dc:contributor.department":["Geology"],"dc:creator":["Kirby, Carl Scott"],"dc:date.accessioned":["2014-03-14T21:50:47Z"],"dc:date.available":["2014-03-14T21:50:47Z","2012-11-29"],"dc:date.issued":["1989"],"dc:description.abstract":["This 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."],"dc:description.degree":["Master of Science"],"dc:format.medium":["BTD"],"dc:identifier.other":["etd-11292012-040051"],"dc:identifier.uri":["http://hdl.handle.net/10919/46043"],"dc:language.iso":["en_US"],"dc:publisher":["Virginia Tech"],"dc:rights":["In Copyright"],"dc:rights.uri":["http://rightsstatements.org/vocab/InC/1.0/"],"dc:title":["Prediction of electrolyte solution properties using a combined Debye-Huckel, association and solvation model"],"dc:type":["Thesis"],"thesis:degree_discipline":["Geology"],"thesis:degree_level":["masters"],"thesis:degree_name":["Master of Science"],"thesis:institution_name":["Virginia Polytechnic Institute and State University"]},"updated_at":"2026-07-22T22:20:12Z"}