I present research in systems of biomedical relevance consisting of agents near or com- prising surfaces using computational approaches. The research topics include formation of bacterial biofilms, behavior of charged species near stacked, like-charged lamellae, and the the conformational behavior of lamellae with strong self-attraction.
In chapter 2, I present...
Polymers and polyelectrolytes are ideal tools for the development of novel self-assembled materials. The ability to control the length-scales of self-assembly, and thus the properties, for soft materials lies in the understanding and subsequent manipulation of competing intermolecular interactions, such as hydrophobicity, hydrogen bonding, van der Waals, electrostatics. In this...
The goal of this dissertation was to elucidate the coalescence of vacancies in the cubic polytype of silicon carbide in a nuclear reactor relevant system. Large-scale empirical potential atomistic simulations were employed and the exploration of long time-scale behavior was performed through a new application of the parallel replica dynamics...
Systems of colloids coated with high-information polymers are powerful tools for designing crystal lattice with tailorable properties or studying the fundamentals of crystallization. By changing the colloid-colloid interaction strength or colloid shape, different types of lattices can be assembled. In this thesis, I present novel coarse-grained models to describe high-information...