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Updated: Jul 7, 2026

Optimization of Crystal Growth for Neutron Macromolecular Crystallography
Published on: March 13, 2021
Ions in water: from ion clustering to crystal nucleation
José Alejandre1, Jean-Pierre Hansen
1Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, Col. Vicentina, 09340 Mexico D.F., Mexico.jra@xanum.uam.mx
Abstract:
The clustering and nucleation of ions in aqueous solutions results from a competition between ion hydration and association. Molecular dynamics simulations of aqueous NaCl solutions are used to investigate ion clustering with a force field adjusted to reproduce experimental properties of the pure NaCl crystal and melt, and of concentrated solutions. The simulation results point to strong sensitivity of the nucleation mechanism to small changes in the force field. We report the numerical evidence for rapid crystal nucleation near saturation or under supercritical conditions.
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