Molecular crystallization and modifer design

In this project, we work closely with experimental groups to explore the underlying mechanisms of using molecular imposters as molecular crystal growth modifiers. We focus on the interactions between the solvent, additives, and crystal surfaces, as well as accurate methods for simulating crystal growth. Additionally, we use DFT/AIMD to validate the force fields.

Solvent-Modifier Complex

GROMACS/Ovito: Assembly of ammonium urate and riboflavin

Adsorption

GROMACS/Ovito: Self-assembly of molecules and modifers on the crystal surface

Concentration Control (CμMD)

GROMACS/PLUMED/Ovito: Using CμMD to control concentration in different regions

Molecular Crystal Growth

GROMACS/PLUMED/Ovito: Enhanced crystal growth using Local Crystallinity CV

Ab Initio Molecular Dynamics

CP2K/Ovito: AIMD simulation of ammonium urate in aqueous solution

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