پديد آورنده :
فخرايي، مصطفي
عنوان :
مطالعه ي مايعات يوني بر پايه كاتيون ايميدازوليم و آنيون بيس- ﴿ تري فلوئور و متيل سولفونيل﴾ ايميد با استفاده از شبيه سازي ديناميك مولكولي و محاسبات شيمي كوانتومي
مقطع تحصيلي :
كارشناسي ارشد
گرايش تحصيلي :
شيمي فيزيك
محل تحصيل :
اصفهان: دانشگاه صنعتي اصفهان، دانشكده شيمي
صفحه شمار :
چهارده،113ص.: مصور،جدول،نمودار
يادداشت :
ص.ع.به فارسي و انگليسي
استاد راهنما :
بيژن نجفي، محمدحسين كوثري
استاد مشاور :
حسين فرخ پور
تاريخ نمايه سازي :
16/7/91
استاد داور :
تهمينه كشاورزي، يوسف غايب
چكيده فارسي :
به فارسي و انگليسي: قابل رويت در نسخه ديجيتالي
چكيده انگليسي :
Study of the Ionic Liquids Based on Imidazolium Cation and Bis trifluoromethanesulfonyl imide Anion by Molecular Dynamics Simulation and Quantum Chemistry Calculations Mostafa Fakhraee e mail mostafa fakhraee@yahoo com February 28 2012 Department of Chemistry Isfahan University of Technology Isfahan 84156 83111 IranDegree M Sc Language FarsiSupervisor Prof Bijan Najafia E Mail najafi@cc iut ac irSupervisor Assist Prof Mohammad Hossien Kowsarib E Mail mohammad kowsari@gmail comAdvisor Assist Prof Hossien Farokhpoura E Mail h farrokh@cc iut ac irDepartment Graduate Program Coordinator Prof Bijan Najafia a Department of Chemistry Isfahan University of Technology Isfahan 84156 83111 Iran b Department of Chemistry Institute for Advanced Studies in Basic Science IASBS Zanjan 45137 66731 Iran Abstract In this thesis molecular dynamics simulation and quantum chemistry calculations have beenused to study of the thermodynamics structural dynamical and transport properties of four ionicliquids based on the imidazolium cation and bis trifluoromethanesulfonyl imide anion Moleculardynamics is a method for the simulation of thermodynamic behavior of materials in three phases solid liquid and gas using the classical laws of motion and the forces velocities and positions of particles Simulations were performed with at least 5000 atoms 125 ion pairs at 298 400 450 500 and 600 K The main purpose of these simulations is the study of quantities such as the mean square displacement transport coefficients and the radial distribution function Various thermodynamic quantities such asdensity molar volume thermal expansion coefficient heat capacity at constant pressure the molarenthalpy of vaporization and cohesive energy density were also calculated The diffusion coefficientsof ions are calculated from the slope of mean square displacement plots the electrical conductivityfrom the Nernst Einstein formulas and the viscosity from the Stokes Einstein relation Simulationresults are in agreement with experiment in predicting relative trends of transport properties anddetermining the role of the cation structure on the dynamical and transport behavior of this family ofionic liquids Radial distribution functions of different atomic sites were calculated at 400 K In allperformed simulations via DL POLY 2 18 software pressure time step and cutoff distance were fixedat 1 atm 0 001 ps and 16 5 respectively For each ionic liquid all simulations were performed in theisothermal isobaric ensemble at five different temperatures during 5 ns to reach the equilibration of thesystem To calculate the properties which are mentioned above each of the equilibrated system wasstudied in the isothermal isobaric ensemble with the long simulation run for 7 5 ns 7 500 000 timesteps Key Words Imidazolium Cation Ionic liquids Molecular Dynamics Simulation diffusion
استاد راهنما :
بيژن نجفي، محمدحسين كوثري
استاد مشاور :
حسين فرخ پور
استاد داور :
تهمينه كشاورزي، يوسف غايب
