چكيده انگليسي :
Investigation of the density profile of hard rods in nanometer and one dimensional box A DFT and DDFT study Abdulkarim Matroudi Email address a matrody@ch iut ac ir Date of submission Department of chemistry Isfahan University of Technology Isfahan 84156 83111 Iran Supervisor Dr Ezat Keshavarzi keshavrz@cc iut ac irDepartment Graduate Coordinator Alireza Najafi Department of Chemistry Isfahan University of Technology Isfahan 84156 83111 IranAbstractThe investigation of the structure of hard rods in nano space has been the subject of manytheoretical studies due to their importance for understanding the behavior of liner polymers Therefore in this thesis we investigated the equilibrium and non equilibrium structure of hard rodsinside of the one dimensional box In this thesis the density functional theory DFT has been employed to investigate the equilibriumstructure whereas the time evolution of the density for non equilibrium hard rods has been studiedwith time dependent density functional theory DDFT we have also investigated the effect of different wall potentials on the structure of the confined hardrods The results obtained from this study show that the density profile of the hard rods in the onedimensional box exhibits an oscillatory behavior whose number of peaks is affected by number ofmolecules box length and wall potential By increasing the box length and decreasing the numberof molecules in the box the inhomogeneousity of the density profile is decreases In factdistribution of molecules in the box may be interpretated by the entropy and energy effects Therole of these two effects on distribution of molecules in the box strongly depends on type of thewall potentials The results of time evolution for density profile show that when the rudiment input of themolecules distribution in iterative method is not far from equilibrium state equilibrium densityprofile can be easily achieved even byconsidering a constant value for diffusion coefficient Butwhen the rudiment input of the molecules distribution in iterative method is far from equilibriumstate to determine the equilibrium density profile diffusion coefficient should be considered a timedependent function Keywords Density Functional Theory Time Dependent Density Functional Theory Densityprofile Hard rods One dimensional box
