The aim of the research carried out in this lab is to develop a multiscale computational nanoscience to study the formation and fate of nanoparticles in the environment. The use of multiscale methods, such as the Kinetic Monte Carlo technique or Molecular Dynamics, makes it possible to follow the transformations that occur during nanoparticle formation and the interactions of nanoparticles with other systems in a chemically specific way. This technique provides information on both the chemical structure and configurations of the system (i.e. their agglomerates).

Combustion Pathway Prediction from First Principles

Using metadynamics-accelerated high-temperature ab initio molecular dynamics, we wish to explore combustion reactions pathways. The goal is the computational prediction of dominating combustion reaction pathways from first principles. This methodology is useful both for the advancement of human knowledge as well as for guiding the development of new commercial combustion products and manufacturing methods.

Soot Particle Analysis

Using a combined Molecular Dynamics/Metadynamics approach, research is being conducted on the formation of soot particles in a flame environment. By studying the thermodynamics of the process, one can determine the molecules involved in soot particle formation. The research involves the generation and analysis of the free energy landscape of aromatic molecules that are present in flames and that represent intermediates in the mechanism for soot formation.

Cellular Membranes of Animal Cells

Being the front line of a cell means that plasma membranes control what is allowed through into the cell. Many of these mechanisms are not understood though. This is why research into how membranes work is so important. Drug delivery is one aspect that requires research into how plasma membranes work. It is not know what the largest molecule is that is allowed through a plasma membrane(Mehier-Humbert, Bettinger, Yan, & Guy, 2005). The question is why then do some molecules gain access to the cell while others do not. Pathogens such as virus are sometimes have protein coats(Bruce Alberts et al., 1989) that allow them access. The question becomes how do we insert our own nanoparticles (Verma & Stellacci, 2010). These require breaching into the cell membrane that do not happen naturally. Thus research is required to fully understand the cell membrane as well as how to deliver certain nanoparticles.