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The Thermodynamics of Fluid-Phase Benzene via Molecular Simulation

Tatarko, John L.
http://rave.ohiolink.edu/etdc/view?acc_num=csu1292004756

Abstract Details

2010, Master of Science in Chemical Engineering, Cleveland State University, Fenn College of Engineering.
Accurate values for thermodynamic properties throughout the fluid phase are a requirement for the design of separation processes. To date, very few pure substances have been completely characterized because of time and monetary constraints. Low cost computing power now permits complete determination of the thermodynamic properties of pure substances via molecular simulation. Molecular simulation is computational statistical mechanics. Benzene is an important industrial chemical and pharmaceutical precursor. It is the prototypical, symmetric, hexagonal molecule and is an ideal candidate for molecular simulation. The molecular models of three researchers in the field are submitted for Monte Carlo simulation in the virtual laboratories at Cleveland State University. All claim that their models best represent real benzene. The MC code used for experimentation measures 12 thermodynamic properties with associated errors, and derivatives of the residual Helmholtz energy with respect to density and temperature to order 4. The thermodynamic properties are used to generate a multiparameter fundamental equation of state that represents the model throughout the fluid phase. Thermodynamic properties from the three models are compared to the values from the Goodwin equation of state for benzene. A single model is chosen as the best representative of real benzene.
Rolf Lustig, PhD (Advisor)
D.B. Shah, PhD (Committee Member)
Orhan Talu, PhD (Committee Member)
132 p.
Technology
Monte Carlo simulation; molecular simulation of benzene; thermodynamics of benzene

Recommended Citations

Citations

  • Tatarko, J. L. (2010). The Thermodynamics of Fluid-Phase Benzene via Molecular Simulation [Master's thesis, Cleveland State University]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=csu1292004756

    APA Style (7th edition)

  • Tatarko, John. The Thermodynamics of Fluid-Phase Benzene via Molecular Simulation. 2010. Cleveland State University, Master's thesis. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=csu1292004756.

    MLA Style (8th edition)

  • Tatarko, John. "The Thermodynamics of Fluid-Phase Benzene via Molecular Simulation." Master's thesis, Cleveland State University, 2010. http://rave.ohiolink.edu/etdc/view?acc_num=csu1292004756

    Chicago Manual of Style (17th edition)

csu1292004756
638
© 2010, all rights reserved.
This open access ETD is published by Cleveland State University and OhioLINK.