Sharif Digital Repository

The physical characteristics of Pt nanoclusters with different sizes (256-8788 atoms) have been investigated via molecular dynamics simulations. The Pt-Pt radial distribution function, internal energy, heat capacity, enthalpy, entropy of the nanoclusters are calculated at some temperatures. The melting point predicted by the various properties is consistent with each other and shows that the melting temperature increases with the particle size. We have calculated the Gibbs free energy for the Pt bulk and also for its nanoparticle. We have used the thermodynamic integration method to obtain the Gibbs free energy. The total Gibbs free energy is taken as the sum of its central bulk and its... 

The behavior of biomolecules in mixtures is affected by the presence of electrolytes. For instance, in the presence of an electrolyte, solubility of most biomolecules like proteins,peptids and amino acids can be increased or decreased. As a biomolecule, urea is a protein denaturant and influences protein folding and protein-DNA binding. The presence of ions can affect the interactions between urea and water In this thesis, experimental data of density and electrical conductance of aqueous solutions of urea-NaCl were obtained at different physical conditions. Density measurement experiments were carried out at different temperatures from 20-40 oC. Apparent and infinite dilution molar volumes... 

A simple equation of state (EoS) has recently been introduced (J. Phys. Chem. B 2009, 113, 11977–11987) as (Z-1) v^2=e+f⁄ρ+gρ^2, where Z≡pv⁄RT is the compressibility factor, v=1⁄ρ is molar volume, and e, f, and g are temperature dependent parameters. This EoS has been found to be accurate for all types of nano- and bulk- solids and bulk fluids, in the entire temperature and pressure ranges for which experimental data are reported, except for the isotherms within the critical region.
The aim of this work is to investigate the validity of a 3-term expression similar to the mentioned EoS for both thermal and internal contributions to the compressibility factor, separately. Such... 

In this thesis, We have investigated the accuracy of general equation of state ( EoS III ) and linear isotherm regularity ( EoS I ), introduced on 2009 and 1993, respectively, and the Ghatee’s equation of state ( EoS II ) introduced on 2001, for the pvT data and thermodynamic properties of [BMIM][PF6] ionic liquid. We have carried out simulations at first in a narrow range of pressure, namely within 1-3400 atm and in temperature range from 398 K to 1000 K. The results of fitting of EoS I, EoS II and EoS III into the simulations results, leads to R2 > 0.9936, 0.9800 and 0.9949 respectively, for the pressure range of 1-3400 atm and for the temperature range of 398-1000 K. The results of... 

In this work, CO interaction with macroscopic Ni(111) surface and microscopic Nin (n = 2-4) clusters were investigated. First, the CO interaction with various adsorption sites were studied by DFT methods on Ni(111) surface. On the basis of these calculations, hcp site has the strongest interaction with CO adsorbate. Then, the vibrational frequencies of C=O and adsorptive bond on the hcp site were calculated and the results show that anharmonicity of adsorptive bond is more important than C=O bond. Therefore, three potential models are considered for adsorptive bond and the effect of potential models on its thermodynamic properties was investigated. The results show that the effect of...