7497

478 دكتري

دكتري

شيمي فيزيك

اصفهان: دانشگاه صنعتي اصفهان، دانشكده شيمي

1391

دوازده،158ص.: مصور،جدول،نمودار

ص.ع.به فارسي و انگليسي

عزت كشاورزي

غلامعلي منصوري، محمد كمالوند

17/11/91

بيژن نجفي، يوسف غائب، غلامعباس پارسافر

شيمي

ID478 دكتري

به فارسي و انگليسي: قابل رويت در نسخه ديجيتالي

Prediction of Normal and Lateral Components of the Pressure Tensor and Dynamic Properties of Confined Fluids in Nanoslit via Virial Theorem and Density Functional Theory Fatemeh Heidari f heidari@ch iut ac ir 25 September 2012 Department of Chemistry Isfahan University of Technology 84156 83111 Isfahan Iran Supervisor Ezat Keshavarzi keshavrz@cc iut ac ir Advisor Mohammad Kamalvand kamalvand@yazduni ac ir Advisor G Ali Mansoori# mansoori@uic edu Department Graduate Coordinator H Tavakkol Department of Chemistry Isfahan University of Technology 84156 83111 Isfahan Iran Faculty of Science Department of Chemistry Yazd University 89195 741 Yazd Iran # Department of BioEngineering University of Illinois Chicago IL 60607 7052 USA Abstract In this thesis we have reported two general analytic equations for lateral and normal components of the pressure tensor of confined fluids in nanoslit pores using virial theorem and also study dynamic properties of such systems via dynamical density functional theory A particular properties of these fluids is the tensorial character of pressure with Pij components where i j x y z In nanoslit pores with structureless walls containing a stationary confined fluid the off diagonal components of the pressure tensor are zero So in such systems pressure is a diagonal tensor with normal and lateral components In the first part we have predicted local behavior of both normal and lateral components using virial theorem Our derived equations are applicable for much kind of fluid fluid and fluid wall interactions So both of the resulting equations has been numerically solved for the confined hard sphere fluid Our calculations show the lateral and normal pressure has an oscillatory behavior in the z direction perpendicular to the walls Our results show that at constant temperature and pore width when the bulk density and as a result the average density in the nanoslit pore increases both of the local and lateral components of pressure tensor increases Also at constant bulk density and temperature with increasing the pore width the depth of oscillations of the local pressures decrease whiles the number of maximum and minimum in those increases For investigation on the role of attractive intermolecular forces on local pressure tensor we have also numerically solved these equations for lennard jones confined fluid Our results are shown that the attraction contribution of intermolecular interaction to local pressure is negative As a result the local pressure tensor of LJ con ned uid is lower than those of hard sphere con ned uid In the next part the local normal pressure of confined fluids in nanopores has been predicted within the framework of density functional theory The Euler Lagrange equation in statistical mechanical density functional theory is used to obtain the force balance equation which leads to a general equation to predict the local normal pressure Our results in this part are same as those in the previos part qualitatively In the final part free expansion of pure and mixture of hard sphere has been studied using dynamical density functional theory The results of this part show that an inhomogeneous confined hard sphere fluid between two hard walls free expanded by removing the walls and homogeneous structure will provide Keywords Pressure tensor Confined fluid Normal pressure Lateral pressure Density functional theory Dynamical density functional theory

عزت كشاورزي

غلامعلي منصوري، محمد كمالوند

بيژن نجفي، يوسف غائب، غلامعباس پارسافر