The properties of inorganic nanoscale particles are largely determined by their surfaces, as the fraction of surface atoms can approach unity as the size approaches 1 nm. As a result, the coordination of ligands to the particle surface can quickly become the dominant energetic contribution to the system and therefore provides an opportunity to use molecular design principles to control the formation of well-defined inorganic materials.
From electricity generation with photovoltaics, through efficient synthesis with photocatalysis, to targeted therapeutics with light-activated drugs, photochemistry is at the heart of many of the technological challenges that society needs to overcome in the 21st century. Nonadiabatic molecular dynamics (NAMD) simulations have emerged as a powerful set of tools to provide atomistic details of ultrafast photochemical reactions that are unavailable from experiment alone.
Abstract: The simulation of all-atom molecular dynamics is restricted in both length (~nm) and time (ps~ns) scales, limiting its application in modeling microstructure evolution (nm~μm) in hard crystals or conformation dynamics in soft polymers (ns~ms). We turn to modeling coarse-grained molecular dynamics, using approximate, non-Markovian representations of less relevant degrees of freedom. The equations of motion for these effective models can be derived from all-atom simulation data. We will present a few examples and introduce relevant open-source packages.
