Calculation of the Thermodynamic Properties of Ion Liquid 1-Ethyl 3-Methyl Imidazalium and Anion Hexafluorophosphorus Using the Equation of Mode and Molecular Dynamic Simulation Data

Please enable javascript in your browser.

Rezaei, Ramin | 2013

395 Viewed

Type of Document: M.Sc. Thesis
Language: Farsi
Document No: 52065 (03)
University: Sharif University of Technology
Department: Chemistry
Advisor(s): Parsafar, Gholam Abbas
Abstract:
In this thesis, we use two simple simulation models for ionic liquids, and the efficiency of the Lennard Jones equations and the state equation obtained from this potential were investigated. Then, using these models, the temperature-dependent coefficients were calculated in two equations at different temperatures, and then analytical expressions were reported to them. Given that ion fluid data is reported only in a small range of densities, these data were used to evaluate the equations used, using a model in a wider range of densities. For this purpose, simulation of molecular dynamics simulation data was simulated. In these two models, the relative size of cations and anions is different. The models used in the study calculated the temperature-dependent coefficients for a real ion liquid and the temperature dependence of these coefficients was calculated. The ionic liquid used in this work includes 1-ethyl-3-methyl-imidazalium cation and anion-hexafluorine phosphorus. The fit results for a range of 1 to 1,000 atmospheres and a temperature of 1200 Kelvin to 1700 Kelvin for EosI, EosII, and EosIII were R2 values of 0.996, 0.952 and 0.985, respectively
Keywords:
Molecular Dynamics ; State Equation ; Ionic Liquids

No TOC