Publication: Nucleation of NaCl Nanoparticles in Supercritical Water: Molecular Dynamics Simulations

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Title	Nucleation of NaCl Nanoparticles in Supercritical Water: Molecular Dynamics Simulations
Authors/Editors*	Istok G. Nahtigal, Alexander Y. Zasetsky and Igor M. Svishchev
Where published*	JOURNAL OF PHYSICAL CHEMISTRY B
How published*	Journal
Year*	2008
Volume	112
Number
Pages	7537-7543
Publisher
Keywords
Link	http://pubs.acs.org/doi/full/10.1021/jp709688g
Abstract	Formation of NaCl nanoparticles in supercritical water is studied using molecular dynamics simulation method. We have simulated particle nucleation and growth in NaCl−H2O fluids, with salt concentration of 5.1 wt %, in the temperature and density range of 673−1073 K and 0.17−0.34 g/cm3, respectively. The cluster size distributions, the size of critical nuclei and cluster lifetimes are reported. The size distribution of emerging clusters shows a very strong dependence on the system’s density, with larger clusters forming at lower densities. Clusters consisting of approximately 14−24 ions appear critical for the thermodynamic states examined. The local structures of critical clusters are found to be amorphous. The lifetime values for clusters containing more than 20 ions are in the range of 10−50 ps. We have calculated the NaCl nucleation rates, which appear to be on the order of 1028 cm−3 s−1.

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