Salt Crystallization from an Evaporating Aqueous Solution by Molecular Dynamics Simulations.
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F03%3A54030112" target="_blank" >RIV/61388955:_____/03:54030112 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Salt Crystallization from an Evaporating Aqueous Solution by Molecular Dynamics Simulations.
Original language description
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 rangeof 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.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/LN00A032" target="_blank" >LN00A032: Structure and dynamics of complex molecular systems and biomolecules</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2003
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry. B
ISSN
1089-5647
e-ISSN
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Volume of the periodical
107
Issue of the periodical within the volume
33
Country of publishing house
US - UNITED STATES
Number of pages
4
Pages from-to
8271-8274
UT code for WoS article
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EID of the result in the Scopus database
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