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Numerical Simulation of Vapor-Liquid Equilibria of a Water-Ethanol Mixture

Ikeda, Michael Kevin (2011) Numerical Simulation of Vapor-Liquid Equilibria of a Water-Ethanol Mixture. Master's Thesis, University of Pittsburgh. (Unpublished)

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Vapor-liquid equilibrium studies are important to many engineering disciplines. Numerical simulations using empirical equations of state provide an excellent alternative to time consuming experimental measurement. A new methodology is developed to visualize the results from vapor-liquid equilibrium numerical studies of an aqueous alcohol binary mixture. The goal is to provide a better technique to determine the cubic equation of state, mixing rule, and combining rule combinations that will improve the predictability of the simulations, by reducing their dependence on binary interaction parameters. With an improved understanding of the various equations used in vapor-liquid equilibrium models, simulations can be more reliably used to predict data under conditions in which experimental data are unavailable or not easily obtainable. A vapor-liquid equilibrium simulation program is developed that can model fluid mixtures with assorted equation of state, mixing rule, and combining rule blends. A model's success is appraised via both convergence and performance metrics over large ranges of binary interaction pairs. It is shown that increases in equation complexity typically lead to improved correlative accuracy. However, models that converge for large numbers of pairs, and do so with good performance, are chosen as the most predictive combinations due to their ability to reproduce data even with a lack of decent binary interaction parameters. Furthermore, the relationships between the binary interaction pairs are examined. For the arithmetic and conventional combining rules, it is observed that only one experimental fitting parameter is required, for the system under consideration. Using the designed flexibility of this model, other equations and systems can be incorporated in the future, leading to the development of enhanced mixing and combining rules that are linked to specific equations of state, which increase the predictability, and consequently the usability, of the equations.


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Item Type: University of Pittsburgh ETD
Status: Unpublished
CreatorsEmailPitt UsernameORCID
Ikeda, Michael
ETD Committee:
TitleMemberEmail AddressPitt UsernameORCID
Committee ChairSchaefer, Lauralas149@pitt.eduLAS149
Committee MemberMcCarthy, Joesephmccarthy@engr.pitt.eduJJMCC
Committee MemberGivi, Peymanpeg10@pitt.eduPEG10
Date: 26 January 2011
Date Type: Completion
Defense Date: 5 October 2010
Approval Date: 26 January 2011
Submission Date: 15 October 2010
Access Restriction: No restriction; Release the ETD for access worldwide immediately.
Institution: University of Pittsburgh
Schools and Programs: Swanson School of Engineering > Mechanical Engineering
Degree: MSME - Master of Science in Mechanical Engineering
Thesis Type: Master's Thesis
Refereed: Yes
Uncontrolled Keywords: Aqueous Alcohol Binary Mixtures; Binary Interaction Parameters; Predictive Equations of State; Vapor-Liquid Equilibria Modeling
Other ID:, etd-10152010-165611
Date Deposited: 10 Nov 2011 20:03
Last Modified: 15 Nov 2016 13:50


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