Molecular Dynamics Simulations of Crystal Nucleation from Solution at Constant Chemical Potential.

@article{Karmakar2019MolecularDS,
  title={Molecular Dynamics Simulations of Crystal Nucleation from Solution at Constant Chemical Potential.},
  author={T. Karmakar and P. Piaggi and M. Parrinello},
  journal={Journal of chemical theory and computation},
  year={2019}
}
A widely spread method of crystal preparation is to precipitate it from a supersaturated solution. In such a process, control of solution concentration is of paramount importance. The nucleation process, polymorph selection, and crystal habits depend crucially on this thermodynamic parameter. When performing molecular dynamics simulations with a fixed number of molecules in the canonical ensemble, crystal growth is accompanied by a decrease in the solution concentration. This modification of… Expand
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