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

Tarak Karmakar1*, Pablo M. Piaggi1, Michele Parrinello1*

1 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

* Corresponding authors emails: tarak.karmakar@phys.chem.ethz.ch, michele.parrinello@phys.chem.ethz.ch
DOI10.24435/materialscloud:2020.0013/v1 [version v1]

Publication date: Jan 28, 2020

How to cite this record

Tarak Karmakar, Pablo M. Piaggi, Michele Parrinello, Molecular Dynamics Simulations of Crystal Nucleation from Solution at Constant Chemical Potential, Materials Cloud Archive 2020.0013/v1 (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.
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ERC MARVEL/DD1 Nucleation Solution crystallization Constant chemical potential molecular dynamics simulations Nucleation kinetics

Version history:

2020.0013/v1 (version v1) [This version] Jan 28, 2020 DOI10.24435/materialscloud:2020.0013/v1