A Few Fluid Phase Predictions via Gibbs Ensemble Monte Carlo Simulation

Loading...
Thumbnail Image

Persistent link to this item

Statistics
View Statistics

Journal Title

Journal ISSN

Volume Title

Title

A Few Fluid Phase Predictions via Gibbs Ensemble Monte Carlo Simulation

Published Date

2018-05

Publisher

Type

Thesis or Dissertation

Abstract

Gathering data of the mutual miscibility of alkanes, alcohols, and water at a range of thermodynamic state points has long been of interest for the energy industry. Gathering liquid--liquid coexistence data experimentally is challenging at extreme conditions or time consuming if many molecular structures or thermodynamic state points are of interest. Simpler methods perform quite well when correlating experimental data, but often lack predictive capabilities, especially at extreme conditions. On the contrary, molecular simulations, with the aid of advanced sampling techniques and with the use of accurate force fields, can serve as a predictive method to study a variety of phase equilibria at different temperatures, pressures, and overall compositions. In this thesis, after some background is given, I present configurational-bias Monte Carlo simulations in the isothermal--isobaric Gibbs ensemble for various mixtures at various state points. The simulations show qualitative agreement with experiment, but the miscibility gaps are in general overestimated with respect to temperature.

Keywords

Description

University of Minnesota Ph.D. dissertation. May 2018. Major: Chemistry. Advisor: J. Siepmann. 1 computer file (PDF); 101 pages.

Related to

Replaces

License

Collections

Series/Report Number

Funding information

Isbn identifier

Doi identifier

Previously Published Citation

Other identifiers

Suggested citation

Harwood, David. (2018). A Few Fluid Phase Predictions via Gibbs Ensemble Monte Carlo Simulation. Retrieved from the University Digital Conservancy, https://hdl.handle.net/11299/218048.

Content distributed via the University Digital Conservancy may be subject to additional license and use restrictions applied by the depositor. By using these files, users agree to the Terms of Use. Materials in the UDC may contain content that is disturbing and/or harmful. For more information, please see our statement on harmful content in digital repositories.