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Calculation of the Thermodynamical Properties of [BMIM][PF6] via Equation of State and Molecular Dynamic Simulations Data

Geraili, Hossein | 2015

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  1. Type of Document: M.Sc. Thesis
  2. Language: Farsi
  3. Document No: 47811 (03)
  4. University: Sharif University of Technology
  5. Department: Chemistry
  6. Advisor(s): Parsafar, Gholamabbas; Tafazzoli, Mohsen; Shamkhali, Amir Naser
  7. Abstract:
  8. In this thesis, We have investigated the accuracy of general equation of state ( EoS III ) and linear isotherm regularity ( EoS I ), introduced on 2009 and 1993, respectively, and the Ghatee’s equation of state ( EoS II ) introduced on 2001, for the pvT data and thermodynamic properties of [BMIM][PF6] ionic liquid. We have carried out simulations at first in a narrow range of pressure, namely within 1-3400 atm and in temperature range from 398 K to 1000 K. The results of fitting of EoS I, EoS II and EoS III into the simulations results, leads to R2 > 0.9936, 0.9800 and 0.9949 respectively, for the pressure range of 1-3400 atm and for the temperature range of 398-1000 K. The results of fitting for the pressure range of 1-10000 atm and 1-20000 atm at the 750 K for EosI, EoS II and EoS III are R2 > 0.9963, 0.9531 and 0.9996, respectively. The simulation results of enthalpy for the temperature range of 300-500 K and the pressure range of 1-6000 atm, were fitted into the expression for H, based on EoS I, II and III with R2 > 0.9303, 0.8901 and 0.9995, respectively.The results of the similar investigation for the internal energy are R2 > 0.8666, 0.8423 and 0.9478, respectively. Based on the values of R2, we may conclude that the EoSIII is more accurate than the two others, for ionic liquid [BMIM][PF6]. We also noticed that three equations of state show a better prediction for the total pressure, compared to the thermal and internal pressures
  9. Keywords:
  10. Ionic Liquids ; State Equation ; Molecular Dynamics ; Thermodynamic Properties

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