شماره ركورد كنفرانس :
4719
عنوان مقاله :
Prediction of Thermophysical Properties of Ionic Liquids (ILs) by Implementation of “Hole Theory”
پديدآورندگان :
Akbari Atieh atiehakbari@neyshabur.ac.ir a Department of Chemistry, Faculty of Science, University of Neyshabur, Neyshabur; E-mail: , Sokhavaran Vahid v.sokhanvaran@gmail.com Department of Chemistry, Faculty of Science, University of Neyshabur Neyshabur;E-mail: , Haghighi Behzad bhaghighi@neyshabur.ac.ir Department of Chemistry, Faculty of Science, University of Neyshabur Neyshabur; E-mail:
كليدواژه :
Ionic Liquids , Transport Properties , Intermolecular Potentials , Stokes , Einstein relation , Hole Theory , Radius of Ions
عنوان كنفرانس :
بيست و يكمين كنفرانس ملي شيمي فيزيك انجمن شيمي ايران
چكيده فارسي :
In this approach we utilized the calculated data of diffusion coefficient via MD simulation, i.e. MSD (Mean Square Displacement) According to the EQ., 1 one can estimate viscosity coefficient by knowing the diameter of molecule. We postulated this diameter is given by “Hole theory” (Hydrodynamic Hole Radius). The values of surface tensions of ILs are calculated through Fowler, Kirkwood Buff equation[1]. Assessment of the Stokes-Einstein equation is depicted by drawing of (Dη)/ (T) versus 1/r. Our severe test confirms the linearity of diagram and then verifies the validity of the aforesaid approach.
