Investigation of Thermodynamic and Dynamic Properties of Some Solids and Fluids with Nano Dimensions Using Molecular Dynamics Simulation, Ph.D. Dissertation Sharif University of Technology ; Parsafar, Gholam Abbas (Supervisor)
Abstract
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...
Cataloging briefInvestigation of Thermodynamic and Dynamic Properties of Some Solids and Fluids with Nano Dimensions Using Molecular Dynamics Simulation, Ph.D. Dissertation Sharif University of Technology ; Parsafar, Gholam Abbas (Supervisor)
Abstract
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...
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