پديد آورنده :
دهقان پيشه،الهام
عنوان :
تعيين خواص ساختاري و ديناميكي مايعات يوني آمينو اسيدي با استفاده از شبيه سازي ديناميك مو لكولي
مقطع تحصيلي :
كارشناسي ارشد
گرايش تحصيلي :
شيمي-فيزيك
محل تحصيل :
اصفهان:دانشگاه صنعتي اصفهان.دانشكده شيمي
صفحه شمار :
سيزده،93،[II]ص:مصور﴿رنگي﴾،نمودار،جدول
يادداشت :
ص.ع به: فارسي و انگليسي
استاد راهنما :
سامان علوي، بيژن نجفي
توصيفگر ها :
آسپارتيك اسيد , گلوتاميك اسيد , MSD
استاد داور :
حسين فرخ پور، محمد هادي قطعي
چكيده فارسي :
به فارسي و انگليسي:قابل رويت در نسخه ديجيتال
چكيده انگليسي :
Abstract Ionic liquids ILs are a group of organic salts While salts do not melt below 800 C most of ILs remain liquid at room temperature ILs show negligible vapor pressures high thermal stabilities and ionic conductivities and a wide temperature range in the liquid state Molecular dynamics MD simulation is a reliable approach to explore the relationship between microstructures and macroscopic properties of ionic liquids MD is a form of computer simulation wherein atoms and molecules are allowed to interact for a period of time under known laws of physics giving a view of the motion of the atoms In this thesis MD is used for the simulations of two Amino acid ionic liquids systems A refined force filed based on the AMBER force field reported by Zhou et al Zhou G Liu X Yu G He H J Phys Chem 111 2007 7078 7084 was set up for two P C4 4 AA ILs composed of tetrabutylphosphonium P C4 4 cation with aspartic acid Asp and glutamic acid Glu as the amino acid anions The MD simulations were performed with the DL POLY program version 2 18 using a time step of 0 001 ps and Rcutoff 13 The NPT Hoover ensemble was used for P 1 atm and T 321 85 K to calculate the structural properties and NVE ensemble was used to calculate the dynamical properties of two systems Each system was equilibrated initially by several runs 15 runs each of length is 106 steps our predicted densities from our proposed force field are in proper agreement with the experimental data at 298 15 K and they haven t more than 3 error we have analyzed the dihedral angle probability of butyl side chains in the tetrabutylphosphonium cation We have prepared a Rasmol box to show different interactions of our systems anionic cationic and polar nonpolar And Finally we have studied the effect of different structure of our anionic systems with one extra CH2 group on mean square displacement MSD and diffusion coefficient qualitatively pdfMachine is a pdf writer that produces quality PDF files with ease Get yours now Thank you very much I can use Acrobat Distiller or the Acrobat PDFWriter but I consider your product a lot easier to use and much preferable to Adobe s A Sarras USA
استاد راهنما :
سامان علوي، بيژن نجفي
استاد داور :
حسين فرخ پور، محمد هادي قطعي
