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GarrettLongMastersThesis.pdf (693.07 KB)

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Comparative Surface Tension Predictions via Grand Canonical Transition Matrix Monte Carlo Simulation

Long, Garrett Earle
http://orcid.org/0000-0002-4616-9878
http://rave.ohiolink.edu/etdc/view?acc_num=miami1533206970884063

Abstract Details

2018, Master of Science, Miami University, Chemical, Paper and Biomedical Engineering.
Molecular force fields are not typically parameterized for properties such as surface tension at vapor-liquid equilibrium and so their performance when determining this property is difficult to predict. Grand canonical transition matrix Monte Carlo (GC-TMMC) molecular simulation is implemented in GOMC, an open source GPU-optimized Monte Carlo simulation code, which allows for a direct calculation of surface tension to compare the performance of standard Lennard-Jones and Mie n-6 potentials optimized for vapor-liquid equilibrium. While TraPPE demonstrates systematic errors in calculating this property, it significantly outperforms the Mie n-6 potential due to the latter’s parameterization for saturated vapor pressure increasing the interfacial free energy relative to what TraPPE predicts.
Andrew Paluch (Advisor)
Alan Ferrenberg (Committee Member)
Catherine Almquist (Committee Member)
36 p.
Chemical Engineering
Monte Carlo; surface tension; transition matrix; grand canonical; ethane; methane; perfluoroethane; TraPPE; Mie; Potoff; GOMC; GPU; open source; vapor liquid equilibrium; vapor density; liquid density; vapor pressure

Recommended Citations

Citations

  • Long, G. E. (2018). Comparative Surface Tension Predictions via Grand Canonical Transition Matrix Monte Carlo Simulation [Master's thesis, Miami University]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=miami1533206970884063

    APA Style (7th edition)

  • Long, Garrett. Comparative Surface Tension Predictions via Grand Canonical Transition Matrix Monte Carlo Simulation. 2018. Miami University, Master's thesis. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=miami1533206970884063.

    MLA Style (8th edition)

  • Long, Garrett. "Comparative Surface Tension Predictions via Grand Canonical Transition Matrix Monte Carlo Simulation." Master's thesis, Miami University, 2018. http://rave.ohiolink.edu/etdc/view?acc_num=miami1533206970884063

    Chicago Manual of Style (17th edition)

miami1533206970884063
288
© 2018, all rights reserved.
This open access ETD is published by Miami University and OhioLINK.