5852

5467

كارشناسي ارشد

شيمي فيزيك

اصفهان: دانشگاه صنعتي اصفهان، دانشكده شيمي

1389

بيست و يك، 174ص.: مصور،جدول،نمودار

ص.ع.به فارسي و انگليسي

حسين فرخ پور، بيژن نجفي

10/2/90

عزت كشاورزي، ناهيد فرضي

شيمي

ID5467

به فارسي و انگليسي: قابل رويت در نسخه ديجيتالي

Prediction of the Ability of a New Equation of State in Predicting the Vapour Liquid Equilibrium of Hard Chain Fluids With Attractive Potentials of Aariable Range Mehdi Sohrabi Mahboub m sohrabimahbob@ch iut ac ir m sohrabimahboob@gmail com Date of Submission 2011 02 01 Department of Chemistry Isfahan University of Technology Isfahan 84159 83111 Iran Dgree M Sc Language Farsi Supervisor Hossein Farrokhpour Advisor Bizhan Najafi Email farrokhphossein@gmail com Abstract Modeling thermodynamic properties of pure fluids and mixtures is a scientific and technological challenge Equations of state are used widely in engineering practice to predict the thermodynamic properties and phase behaviour of polymeric fluids A completely perturbation analytical theory equation of state for hard chain fluids is derived by Farrokhpour et al used to predict the vapour liquid equilibria and compressibility factor of fluids including square well and Yukawa chain fluid The used equation of state is based on the Barker Henderson BH perturbation theory The simple model that used for hard chain molecules is freely jointed chain fluid Each molecule consists of freely jinted tangent spheres each sphere interacts with the other spheres through the hard sphere potential In the first part of this thesis the vapour liquid equilibria of square well chain fluid at different well width calculated and compared with molecular dynamic simulations It is found that the efficiency of equation of state in predicting vapour liquid equilibria improve by increasing the well width Also the enthalpy of vaprozaition of square well chain fluid at three different well width 1 3 1 5 1 8 calculated from obtained vapour pressure and compared with simulation data In the second part of this thesis to improve the prediction of the equation of state An analytical expression for the average site site radial distribution function of hard sphere chain fluid is derived This expression is derived by Global fitting the numerical values of radial distribution function obtained from Chiew s Integral equation Using the obtained radial distribution function in the framework of equation of state again the thermodynamic properties of square well and Yukawa chain fluids incluiding compressibility factor critical constants vapour liquid equilibria calculated and compared with simulation date The results show that the using of radial distribution function improve the results considerably in comparssion with molecular dynamic simulation The hard sphere Yukawa chain HSYC fluid is a simple model for chain fluids and polymers in which each molecule is composed of freely jointed tangent spheres The spheres each have a hard core and an attractive interaction written as a single Yukawa potential or as a sum of Yukawa potentials Keywords Equation of state Square well chain fluid Yukawa chain fluid Barker Henderson perturbation theory Radial distribution function Vapour Liquid Equilibria Hard sphere

حسين فرخ پور، بيژن نجفي

عزت كشاورزي، ناهيد فرضي