0181685 - UFCH-W 20030112 RIV US eng J - Journal Article
Mucha, Martin - Jungwirth, Pavel
Salt Crystallization from an Evaporating Aqueous Solution by Molecular Dynamics Simulations.
Journal of Physical Chemistry. B. Roč. 107, č. 33 (2003), s. 8271-8274. ISSN 1089-5647
R&D Projects: GA MŠMT LN00A032
Institutional research plan: CEZ:AV0Z4040901
Keywords : salt crystallization * aqueous solution * molecular dynamics
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.679, year: 2003

Molecular simulations of crystal nucleation and growth from an evaporating salt solution are presented. Despite the fact, that crystallization from solution is the most common way of producing crystals both in nature and technology, it has been never simulated on computer with molecular resolution. We show that such calculations are feasible both for clusters and for extended systems, containing initially an almost saturated solution of sodium chloride. Moreover, we demonstrate that within a broad range of external conditions, the nanosecond time scale computer simulations robustly and reproducibly display the onset of crystallization from solution. We also provide analysis at an atomic resolution and establish the role of water molecules in the process. The present simulations provide unique information about the mechanism and dynamics of nucleation and crystal growth from an evaporating solution.
Permanent Link: http://hdl.handle.net/11104/0078219