Materials structure-property relation

We are interested in understanding how seemingly small changes in the molecular structure affect the thermodynamic properties of soft materials. We use molecular dynamics simulations (MD), Coarse Grained (CG) simulations, and MELD accelerated simulation to understand this relation.

Crystal structure prediction

Squarene molecules are used in organic solar cells. The adsorption properties of squarene molecule depend on the arrangement of the molecule in the crystal lattice. The side-chains of the molecule (labeled as R in the figure) have a strong effect on the structure of the crystal. We use MELD accelerated MD simulations to predict this effect.

Simulation of polyester

Some properties of polyester molecules represented on the side here, like the melting temperature, are affected by the length of the side-chains (labeled as R in the figure). We want to understand the root cause of this behavior.