Ions in water: From ion clustering to crystal nucleation

by: José Alejandre, Jean P Hansen

Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), Vol. 76, No. 6. (2007)

View FullText article

Scitation (AIP), APS Permanent Link, DOI

Reviews [Write a review of this article]

There are no reviews of this article

Find related articles from these CiteULike users

sobolevnrm, baker-group (group), dchen

Find related articles with these CiteULike tags

2008, cluster, control, electrostatics, field, magnetic, pre, solvation, structure

Referat

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.

@article{citeulike:2284629, 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.}, author = {Alejandre, Jos\'e and Hansen, Jean P. }, citeulike-article-id = {2284629}, doi = {http://dx.doi.org/10.1103/PhysRevE.76.061505}, journal = {Physical Review E (Statistical, Nonlinear, and Soft Matter Physics)}, keywords = {2008, cluster, control, field, magnetic, pre, structure}, number = {6}, posted-at = {2008-06-10 16:25:53}, priority = {2}, publisher = {APS}, title = {Ions in water: From ion clustering to crystal nucleation}, url = {http://dx.doi.org/10.1103/PhysRevE.76.061505}, volume = {76}, year = {2007} }

RIS record

TY - JOUR ID - citeulike:2284629 L3 - citeulike-article-id:2284629 TI - Ions in water: From ion clustering to crystal nucleation JF - Physical Review E (Statistical, Nonlinear, and Soft Matter Physics) VL - 76 IS - 6 PB - APS N2 - 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. KW - 2008 KW - cluster KW - control KW - field KW - magnetic KW - pre KW - structure AU - Alejandre, Jos\'e AU - Hansen, Jean PY - 2007/// UR - http://dx.doi.org/10.1103/PhysRevE.76.061505 ER -

RIS BibTeX