IIIT Hyderabad Publications |
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A study on synthesis of gold nanoparticles of various morphologies using Kinetic Monte Carlo simulationAuthor: Kashish Punjani 20136422 Date: 2021-08-27 Report no: IIIT/TH/2021/93 Advisor:Prabhakar Bhimalapuram AbstractGold Nanoparticles (AuNPs) are significantly important in the field of biomedical applications and are being used to diagnose and treat various important diseases such as cancer. The properties of AuNPs strongly depend on the size, structure, and morphology. Experimental conditions or mechanism which lead to specific morphology have not been clearly understood; therefore, it is of utmost importance to understand the influence of experimental parameters, geometrical properties on the growth of AuNPs and mechanism which lead to different morphology of AuNP. Modeling the atomistic behavior of nanoparticles with the timescale that approach actual experiments and represents the true atomistic behavior is a challenging task in the field of computational chemistry. In the literature survey, methods like Molecular Dynamics (MD), phase-field method, level-set method, adaptive mesh techniques, random walks with adaptive step sizes have been used to model the atomistic behavior of nanoparticle. This thesis uses the Kinetic Monte Carlo (KMC) scheme along with greedy nearest neighbor approaches to make the computation less expensive for modeling the true atomistic behavior of AuNP in the solution of gold ions with the timescale that approaches the actual experiments. Three processes namely adsorption, desorption, and surface diffusion have been considered. This model is further used to study the effects of different experimental parameters that influence shape and size and also to find out geometrical trends of different initial seed shape over time. AuNP of different morphology like the truncated octahedron, cuboctahedron, truncated cube, cube, rhombic dodecahedron, and the sphere was synthesized by the model at the certain specific experimental condition. This study will help scientists, nanotechnologists, and experimentalists to understand the mechanism and conditions to synthesize specific morphology Full thesis: pdf Centre for Computational Natural Sciences and Bioinformatics |
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