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Improved Electrolyte-NRTL Parameter Estimation Using a Combined Chemical and Phase Equilibrium Algorithm

Robie, Taylor A

Abstract Details

2013, MS, University of Cincinnati, Engineering and Applied Science: Chemical Engineering.
Chemical and phase equilibria for aqueous monoethanolamine and piperazine carbon dioxide absorption solutions were modeled using the electrolyte-NRTL activity model. Binary interaction parameters were estimated using differential evolution, and a statistically significant improvement was noted in the ability to calculate total system pressure of the solutions. Calculation of partial pressures was met with mixed success; piperazine vapor-liquid equilibrium (VLE) experimental data showed excellent agreement with calculated values, while monoethanolamine VLE experimental data showed non-trivial systemic deviations from calculated values. Equilibrium compositions were determined using a paired free energy minimization and simultaneous equations approach developed in this work; this paired approach is shown to calculate chemical and phase equlibria more quickly than traditional free energy minimization in the context of this work. Estimation of parameters for single amine systems followed by simultaneous estimation of parameters from all pertinent amine systems has been shown to effectively narrow the parameter search space and results in parameter estimates with narrow confidence intervals. Parameter estimates were obtained using data from multiple literature sources, and verified using separate data sets and additional data from the regressed data sets that was withheld from the parameter search to test the predictive capability of estimated values. Parameter estimation was performed without the use of any data that requires a complex experimental apparatus; instead computationally intensive methods were used to replace experimentally intensive methods. Despite the relative simplicity of the data used, model calculations were reasonable for monoethanolamine and excellent for piperazine.
Stephen Thiel, Ph.D. (Committee Chair)
Carlos Co, Ph.D. (Committee Member)
Junhang Dong, Ph.D. (Committee Member)
276 p.

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Citations

  • Robie, T. A. (2013). Improved Electrolyte-NRTL Parameter Estimation Using a Combined Chemical and Phase Equilibrium Algorithm [Master's thesis, University of Cincinnati]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1368027260

    APA Style (7th edition)

  • Robie, Taylor. Improved Electrolyte-NRTL Parameter Estimation Using a Combined Chemical and Phase Equilibrium Algorithm. 2013. University of Cincinnati, Master's thesis. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=ucin1368027260.

    MLA Style (8th edition)

  • Robie, Taylor. "Improved Electrolyte-NRTL Parameter Estimation Using a Combined Chemical and Phase Equilibrium Algorithm." Master's thesis, University of Cincinnati, 2013. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1368027260

    Chicago Manual of Style (17th edition)