Calculation of the Thermodynamical Properties of [BMIM][PF6] via Equation of State and Molecular Dynamic Simulations Data, M.Sc. Thesis Sharif University of Technology ; Parsafar, Gholamabbas (Supervisor) ; Tafazzoli, Mohsen (Supervisor) ; Shamkhali, Amir Naser (Co-Advisor)
Abstract
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...
Cataloging briefCalculation of the Thermodynamical Properties of [BMIM][PF6] via Equation of State and Molecular Dynamic Simulations Data, M.Sc. Thesis Sharif University of Technology ; Parsafar, Gholamabbas (Supervisor) ; Tafazzoli, Mohsen (Supervisor) ; Shamkhali, Amir Naser (Co-Advisor)
Abstract
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...
Find in contentBookmark |
|