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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
Crystal structure prediction
Squarene molecules are used in organic solar cells. The adsorption properties of squarene depend on the molecule's arrangement in the crystal lattice. The side chains of the molecule strongly affect the crystal's structure. We use MELD accelerated MD simulations to predict this effect.
Simulation of polyester
Simulation of polyester
Some properties of polyester molecules, like the melting temperature, are affected by the length of the side-chains (labeled as R in the figure). We aim to understand the root cause of this behavior.
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