Computational Investigation of Nanoparticle Immersion and Self-Assembly

Both neutral and charged nanoparticles with a variety of compositions, shapes, and sizes have been previously prepared. These nanoparticles have been demonstrated to self-assemble into a variety of superlattices and binary superlattices both in bulk solution and at surfaces of solutions, and the structures formed by self-assembly have been shown to depend on nanoparticle chemistry and charge as well as on whether assembly takes place at a surface or in bulk. Furthermore, the prepared isolated and self-assembled nanoparticles have a number of biomedical, nanotechnology, and industrial applications. In this dissertation, I present my research on three general topics. First, I will present my research on neutral nanocube immersion and self-assembly at the liquid-air interface. Here, the self-assembly of neutral nanocubes at a water surface is shown to depend on ligand hydrophobicity. Second, I will present my computational research on a project performed in collaboration with experimental group, related to self-assembly of supercharged nanoparticles. A phase diagram showing the dependence of superlattice structure on nanoparticle size ratio for charged spherical nanoparticles in bulk solution is developed. I will finally present the computational component of research I performed in collaboration with experimental colleagues on the assembly of carbon nanotube-DNA nanosensors which use a DNA-bound peptide to recognize proteins