Predicting Phase Equilibria Using COSMO-Based Thermodynamic Models and the VT-2004 Sigma-Profile

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dc.contributor.authorOldland, Richard Justinen
dc.contributor.committeechairLiu, Y. A.en
dc.contributor.committeememberDavis, Richey M.en
dc.contributor.committeememberMarand, Evaen
dc.contributor.departmentChemical Engineeringen
dc.date.accessioned2014-03-14T20:48:45Zen
dc.date.adate2004-12-07en
dc.date.available2014-03-14T20:48:45Zen
dc.date.issued2004-11-16en
dc.date.rdate2004-12-07en
dc.date.sdate2004-12-02en
dc.description.abstractSolvation-thermodynamics models based on computational quantum mechanics, such as the conductor-like screening model (COSMO), provide a good alternative to traditional group-contribution methods for predicting thermodynamic phase behavior. Two COSMO-based thermodynamic models are COSMO-RS (real solvents) and COSMO-SAC (segment activity coefficient). The main molecule-specific input for these models is the sigma profile, or the probability distribution of a molecular surface segment having a specific charge density. Generating the sigma profiles represents the most time-consuming and computationally expensive aspect of using COSMO-based methods. A growing number of scientists and engineers are interested in the COSMO-based thermodynamic models, but are intimidated by the complexity of generating the sigma profiles. This thesis presents the first free, open-literature database of 1,513 self-consistent sigma profiles, together with two validation examples. The offer of these profiles will enable interested scientists and engineers to use the quantum-mechanics-based, COSMO methods without having to do quantum mechanics. This thesis summarizes the application experiences reported up to October 2004 to guide the use of the COSMO-based methods. Finally, this thesis also provides a FORTRAN program and a procedure to generate additional sigma profiles consistent with those presented here, as well as a FORTRAN program to generate binary phase-equilibrium predictions using the COSMO-SAC model.en
dc.description.degreeMaster of Scienceen
dc.identifier.otheretd-12022004-141526en
dc.identifier.sourceurlhttp://scholar.lib.vt.edu/theses/available/etd-12022004-141526/en
dc.identifier.urihttp://hdl.handle.net/10919/35910en
dc.publisherVirginia Techen
dc.relation.haspartOldland_MS_Thesis(12-07-04).pdfen
dc.rightsIn Copyrighten
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/en
dc.subjectCOSMO-RSen
dc.subjectVT-2004en
dc.subjectcomputational thermodynamicsen
dc.subjectCOSMO-SACen
dc.subjectCOSMOen
dc.subjectsolvation thermodynamicsen
dc.subjectsigma profileen
dc.titlePredicting Phase Equilibria Using COSMO-Based Thermodynamic Models and the VT-2004 Sigma-Profileen
dc.typeThesisen
thesis.degree.disciplineChemical Engineeringen
thesis.degree.grantorVirginia Polytechnic Institute and State Universityen
thesis.degree.levelmastersen
thesis.degree.nameMaster of Scienceen

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