Hydrocarbon and polyethylene glycol ligands for nanoparticle assembly
Date
2023-05
Authors
Macias, Elizabeth
Major Professor
Advisor
Travesset, Alex
Weinstein, Amanda
Evans, Jim
Maitra, Ranjan
Jiang, Shan
Committee Member
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Abstract
I provide a computational study for two methods for the assembly of nanoparticles into ordered structures; small systems, a solvent-evaporation and salt-induced method. For solvent-evaporation we compute evaporation times for nanoparticle numbers ranging between 2 and 19. The lower range relaxation times is linearly dependent on nanoparticle number, in agreement with previous findings. At larger nanoparticle number the dependence is to the power of 2/3, in agreement with our predictions, as we show in detail. Equilibrium structures are shown to have interparticle distances in agreement with the Orbifold Topological model with a strong tendency towards icosahedral order. For salt-induced assembly, we look at the solubility of PEO in salty water since it is a fundamental aspect of salt-induced assembly that has not been thoroughly understood. We develop a model focusing on hydrogen bond networks and in turn phase diagrams for salted aqueous PEO. The role of electrostatic correlations such as Bjerrum pairing is thoroughly studied. We compare the model predictions with molecular dynamics simulations.
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Type
dissertation