Investigation on volumetric properties and molecular dynamics simulation of 1-Butyl 3-methyl imidazolium hexafluorophosphate ionic liquid and Acetonitrile and of their Mixture

Kouzegar Azari, Farhad and Shamkhali, Amir Naser and Shekari, Hemayat (2015) Investigation on volumetric properties and molecular dynamics simulation of 1-Butyl 3-methyl imidazolium hexafluorophosphate ionic liquid and Acetonitrile and of their Mixture. Masters thesis, University of Mohaghegh Ardabili.

Text (بررسی خواص حجمی و شبیه‌سازی دینامیک مولکولی مایع یونی 1-بوتیل 3-متیل ایمیدازولیوم هگزا فلوئورو فسفات،استونیتریل و مخلوط آن ها) Farhad Kouzegar Azari.pdf Download (1MB)

Abstract

In order to extend the applications and better physical understand of ionic liquids in the scientific and industrial fields, thermodynamic data such as volumetric ones for pure state and mixed with other solvents has significant importance. Moveover, due to expensivity and time consuming nature of experimental measurements for ionic liquids and their various structures, molecular dynamic simulation can be very useful for thermodynamic study of these materials. In this work, volumetric properties of 1-butyl 3-methyl imidazolium hexafluorophosphate ionic liquid, acetonitrile, and their mixture are studied by molecular dynamic simulation. Also, the effect of three combination rules at different conditions will be investigated and ability of molecular dynamiocs for prediction of the mentioned properties will be studied. Finally, the simulation results will be compared to experimental data. Keywords: 1-Butyl-3-methylimidazolium hexafluorophosphate, volumetric properties, molecular dynamics simulations, ionic liquids

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