Functionalized colloids and material properties

We are interested in the crystallization potential of colloids and study it using both forward and inverse design approaches. To bridge simulation parameters with experimental variables, we perform coarse-grained modeling of functionalized colloids to investigate the free energy. Additionally, we use the coarse-grained models to study the collodial physical properties.

Nanoparticle

Functionalized colloid

Non-equilibrium simulations

Multi-particle collision dynamics

HOOMD-blue/Ovito: Colloidal dynamics under MPCD stream

Shearing

LAMMPS/Ovito: Self-assembly of functionalized colloids under shear deformation

Streching

HOOMD-blue: Colloidal assembly under constant volume stretching

Replica Exchange Molecular Dynamics free energy sampling

LAMMPS/Ovito: Two-body free energy of functionalized colloids at different temperatures using REMD

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