Free Energy, Conformationa Dynamics and Simulations of Nanocrystals with Explicit Ligands

Materials whose fundamental units are nanocrystals (NC)s, instead of atoms or molecules, are emerging as major candidates to solve many of the technological challenges of our century. In this talk I will present different algorithms and methods to compute thermodynamic and dynamical quantities when NC are modeled with explicit ligands, mostly through all atom or united models, but time permitting, some discussion will be included for coarse-grained systems. I will introduce HOODLT, a software developed in my group that systematized and simplifies this type of calculations. I will discuss in some detail concrete examples of NC assembled into superlattices by two different strategies: Solvent evaporation and tuning electrostatic interactions in water as a solvent with an emphasis in free energies and ligand conformations.