Skip to Main Content
 

Global Search Box

 
 
 
 

ETD Abstract Container

Abstract Header

TRANSFERABLE STEP-POTENTIALS FOR HALOGENATED HYDROCARBONS AND MIXTURE PREDICTIONS FROM SPEADMD

Sans, Amanda Dzintra

Abstract Details

2006, Master of Science, University of Akron, Chemical Engineering.
Molecular simulation is a powerful tool used to find thermodynamic properties of fluids. In this research, the molecular simulation program called Step-Potentials for Equilibria and Molecular Dynamics, SPEADMD, was advanced by developing the potentials for halogenated hydrocarbons and by examining mixtures. Previous to this work, mixture behavior could not be extensively examined because of the absence of halogenated hydrocarbons. The step-potentials for halogenated hydrocarbons were found by regressing the simulation results to match experimental data for vapor pressure and liquid density resulting in roughly 3% absolute average deviation in vapor pressure for most compounds. The potential for the perfluorinated hydrocarbons showed a unique softness that could not be explained by the traditional step-potential, thus a “soft-shoulder” potential was needed to explain the slope of the vapor pressure curve and coincidentally explain the mixture behavior of perfluoroalkanes + alkanes. The mixing rules developed for SPEADMD were tested using a standard vapor-liquid equilibrium database, which includes a variety of non-ideal and ideal mixtures. A new approach called the SPEADMDã method was implemented in order to separate the SPEADMD vapor pressure error from the mixture bubble pressure error. The SPEADMDã was competitive with other mixture models while SPEADMD was not because of the high vapor pressure error from simulation results.
Jarrell Elliott (Advisor)
134 p.

Recommended Citations

Citations

  • Sans, A. D. (2006). TRANSFERABLE STEP-POTENTIALS FOR HALOGENATED HYDROCARBONS AND MIXTURE PREDICTIONS FROM SPEADMD [Master's thesis, University of Akron]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=akron1161032534

    APA Style (7th edition)

  • Sans, Amanda. TRANSFERABLE STEP-POTENTIALS FOR HALOGENATED HYDROCARBONS AND MIXTURE PREDICTIONS FROM SPEADMD. 2006. University of Akron, Master's thesis. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=akron1161032534.

    MLA Style (8th edition)

  • Sans, Amanda. "TRANSFERABLE STEP-POTENTIALS FOR HALOGENATED HYDROCARBONS AND MIXTURE PREDICTIONS FROM SPEADMD." Master's thesis, University of Akron, 2006. http://rave.ohiolink.edu/etdc/view?acc_num=akron1161032534

    Chicago Manual of Style (17th edition)