2024-03-29T09:04:27Z
https://archive.materialscloud.org/xml
oai:materialscloud.org:314
2020-01-28T00:00:00Z
DOI
Karmakar, Tarak
M. Piaggi, Pablo
Parrinello, Michele
2020-01-28
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.
https://archive.materialscloud.org/record/2020.0013/v1
doi:10.24435/materialscloud:2020.0013/v1
mcid:2020.0013/v1
oai:materialscloud.org:314
en
Materials Cloud
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode
ERC
MARVEL/DD1
Nucleation
Solution crystallization
Constant chemical potential molecular dynamics simulations
Nucleation kinetics
Molecular Dynamics Simulations of Crystal Nucleation from Solution at Constant Chemical Potential
Dataset