پديد آورنده :
كوثري، حسين
عنوان :
شبيه سازي ديناميك مولكولي مايعات يوني بر پايه ايميدازوليم: تعيين خواص ديناميكي و انتقالي ، ساختار و نقطه ذوب
محل تحصيل :
اصفهان: دانشگاه صنعتي اصفهان، دانشكده شيمي
صفحه شمار :
هفده،168ص.:مصور،جدول،نمودار
يادداشت :
ص.ع.به فارسي و انگليسي
استاد راهنما :
بيژن نجفي، سامان علوي
استاد مشاور :
محمود اشرفي زاده، جواد هاشمي فر
توصيفگر ها :
ضرايب انتقالي , نفوذ و نقطه ذوب
تاريخ نمايه سازي :
18/9/88
استاد داور :
علي مقاري، سعيد يگانگي،عزت كشاورزي، حسين فرخ پور
كد ايرانداك :
ID261 دكتري
چكيده فارسي :
به فارسي و انگليسي: قابل رويت در نسخه ديجيتالي
چكيده انگليسي :
Abstract In the first part of this thesis molecular dynamics MD simulation is used to study the dynamics and transport properties of twelve room temperature ionic liquids of the 1 alkyl 3 methylimidazolium amim alkyl methyl ethyl propyl and butyl family with PF6 NO3 and Cl counterions The goal of first part of research is to provide molecular level understanding of the transport coefficients of these liquids as guidance to experimentalists on choosing anion and cation pairs to match required properties of ionic liquid solvents By employing of trajectory averaging the ionic diffusion coefficients determine and evaluate from the linear slope of mean square displacements MSDs and from the integration of the velocity autocorrelation functions VACFs The electrical conductivity is calculated from the Nernst Einstein and Green Kubo formulas and the viscosity is also determined from the Stokes Einstein relation Simulation results can show good agreement with experiment in predicting relative trends in the transport coefficients and determining the role of the cation and anion structure on the dynamical and transport behavior of this family of ionic liquids Simulations of this thesis show that the major factors determining the magnitude of the self diffusion electrical conductivity and viscosity are the geometric shape ion size and the delocalization of the ionic charge in the anion In the second part of thesis we use MD simulation to study the structure dynamics and congruent melting of the equimolar compound of 1 ethyl 3 methylimidazolium bis trifluoromethanesulfonyl imide with benzene emim NTf2 C6H6 The calculated melting point of 290 4 K is in excellent agreement with the experimental melting point of 288 K Keywords ionic liquids molecular dynamics transport coefficients diffusion melting point pdfMachine A pdf writer that produces quality PDF files with ease Produce quality PDF files in seconds and preserve the integrity of your original documents Compatible across nearly all Windows platforms if you can print from a windows application you can use pdfMachine Get yours now
استاد راهنما :
بيژن نجفي، سامان علوي
استاد مشاور :
محمود اشرفي زاده، جواد هاشمي فر
استاد داور :
علي مقاري، سعيد يگانگي،عزت كشاورزي، حسين فرخ پور
