Molecular Dynamics Simulations of Material Assembly, Growth, and Transport

This dissertation examines material self-assembly, growth, and transport of supramolecular structures using atomistic simulations. Applications can be found in biomedical and material assemblies. In biomedical assemblies we study the self-assembly and growth of simple metabolites and then peptides. We examine self-assembly of systems for material systems, such as supramolecular nanotubes, atomically precise nanoparticles, hybrid biomolecular crystals with low dimensional nanosurfaces, and metal-organic cages. We study nanofluidics, such as the pressure of water encased in graphene liquid cells and power generation through osmotic diffusion of ionic solution through boron-nitride nanotubes.