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Simulating Molecular Dynamics of Gold Nanoparticles on the Basis of Clustered and Colloid Models in the Aquatic Environments and Studying the Effect of Dimensions

Hosseinzadeh, Fatemeh | 2013

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  1. Type of Document: M.Sc. Thesis
  2. Language: Farsi
  3. Document No: 44705 (09)
  4. University: Sharif University of Technology
  5. Department: Civil Engineering
  6. Advisor(s): Khoei, Amir Reza
  7. Abstract:
  8. In addition to chemical stability and biocompatibility, because of the characteristics of quantum dimensions, gold nanoparticles are used in detecting cancers, imaging and therapeutics .Atomic interactions between gold particles and bioparticles are influenced by the dimensions of gold particles .Therefore, in this project, after introduction of various water models and used potentials for modeling by the method of TIP3P, we studied gold clusters in different dimensions and densities, by using EAM potential in the aquatic environment .Then we can pave the way for studying proteins besides gold nanoparticles, in the future studies. Besides, gold particles were studied as colloid, so as to have introduction of modelling colloid systems by related potentials, Colloid potential and Yokawa Colloid potential. We began with two clusters in gold clustered systems and then developed to four and eight clusters. The results of this modelling say that the distribution of gold particles in the solution is almost uniform, in the systems with constant density of gold to water and clusters with different radius, and therefore the local gold density is equal and RMSD increase at a constant slope. But in the systems with constant cluster radius and different density of gold to water, increasing density increases the gold spread and therefore decreases the local gold density and increases the RMSD increasing slope
  9. Keywords:
  10. Gold Nanoparticle ; Gold Colloidal Nano particles ; Gold Cluster ; Molecular Dynamic Simulation

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