Salt Crystallization from an Evaporating Aqueous Solution by Molecular Dynamics Simulations
1.
SYSNO ASEP
0181685
Druh ASEP
J - Článek v odborném periodiku
Zařazení RIV
J - Článek v odborném periodiku
Poddruh J
Ostatní články
Název
Salt Crystallization from an Evaporating Aqueous Solution by Molecular Dynamics Simulations
Tvůrce(i)
Mucha, Martin (UFCH-W) Jungwirth, Pavel (UFCH-W)
Zdroj.dok.
Journal of Physical Chemistry. B
- ISSN 1089-5647
Roč. 107, č. 33 (2003), s. 8271-8274
Poč.str.
4 s.
Jazyk dok.
eng - angličtina
Země vyd.
US - Spojené státy americké
Klíč. slova
salt crystallization ; aqueous solution ; molecular dynamics
Vědní obor RIV
CF - Fyzikální chemie a teoretická chemie
CEP
LN00A032 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy
CEZ
AV0Z4040901 - UFCH-W
Anotace
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.
