Molecular Dynamics Simulations of Crystal Nucleation from Solution at Constant Chemical Potential
- Department of Chemistry and Applied Biosciences, ETH Zürich, c/o USI Campus, Via Giuseppe Buffi 13, CH-6900, Lugano, Ticino, Switzerland and Facoltà di Informatica, Istituto di Scienze Computationali, Università della Svizzera Italiana, Via Giuseppe Buffi 13, CH-6900, Lugano, Ticino, Switzerland
DOI10.24435/materialscloud:2020.0013/v1 (version v1, submitted on 28 January 2020)
How to cite this entry
Tarak Karmakar, Pablo M. Piaggi, Michele Parrinello, Molecular Dynamics Simulations of Crystal Nucleation from Solution at Constant Chemical Potential, Materials Cloud Archive (2020), doi: 10.24435/materialscloud:2020.0013/v1.
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 artifacts. Inspired by the recent development of the constant chemical potential molecular dynamics simulation method by Perego et al. [J. Chem. Phys. 2015, 142, 144113], we develop a spherical variant of it to study nucleation from solution. Our method allows determining the crystal nucleus size and nucleation rates at constant supersaturation. As an example, we study the homogeneous nucleation of sodium chloride from its supersaturated aqueous solution.
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|159.2 MiB||Plumed input and COLVAR files (ASCII format) obtained from A, B, and C simulations discussed in the paper.|
28 January 2020 [This version]