5092

4795

كارشناسي ارشد

شيمي فيزيك

اصفهان: دانشگاه صنعتي اصفهان،دانشكده شيمي

1388

سيزده،[70]ص.: مصور،جدول،نمودار

ص.ع.به فارسي و انگليسي

بيژن نجفي،سامان علوي

حسن حدادزاده

89/1/18

مهرن غياثي،محمدژياني

شيمي

ID4795

به فارسي و انگليسي: قابل رويت در نسخه ديجيتالي

Investigation of self diffusivity of halomethanes in FAU zeolite via molecular dynamics simulation Razieh Rabiei rzh rabiei@gmail com e mail February 28 2010 Department of chemistry Isfahan University of Technology Isfahan 84156 83111 IranDegree M Se Lanuage Farsinajafi@cc iut ac irBijjan Najafi Saman Alavi samanalavi@gmail com Abstract The diffusion of halomethanes in zeolites is attracting a great deal of attention at present due to its relevanceto environmental issues concerning ozone depleting chlorofluorocarbons CFCs and the removal ofchlorinated solvent residues from contaminated groundwater and soils For example NaY zeolite can be usedto separate various hydrofluorocarbons HFCs during the manufacture of CFC substitudes This thesis dealswhit the diffusion of CFCl3 CF2Cl2 CF3Cl and CF4 in FAU zeolite by means of molecular dynamics simulation Molecular dynamics is a method for the simulation of thermodynamic behavior of materials in three phases solid liquid and gas via forces velocities and positions of particles Among these factors force is the mostimportant factor In classical molecular dynamics simulation force is obtained from the classical potential each atom in the zeolite is assumed to interact with each site on the adsorbed molecules through both aLennard Jones potential and electrostatic interactions We selected pair potential parameters from trustablepapers to describe the interaction between the halomethane molecules halomethane molecules and zeolite and within the zeolite framework Using these interatomic potentials the diffusion coefficients activation energy corresponding to theadsorbate motions within FAU zeolite heats of adsorption and radial distribution functions RDFs for halomethanes in a wide range of temperature 200 700K were evaluated The interatomic potentials previously described for modeling the whole system were implemented in theDL POLY program in the NVT ensemble and then NVE ensemble A cutoff of 13 was used A time stepof 1fs was selected with simulation run at loading of 8 molecules per unit cell The simulations spanned a

بيژن نجفي،سامان علوي

حسن حدادزاده

مهرن غياثي،محمدژياني