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

Tarak Karmakar, Pablo M. Piaggi & Michele Parrinello
A widespread 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 the thermodynamic condition leads to significant...
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