Salt Crystallization from an Evaporating Aqueous Solution by Molecular Dynamics Simulations.

Kód výsledku v 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>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Salt Crystallization from an Evaporating Aqueous Solution by Molecular Dynamics Simulations.

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Salt Crystallization from an Evaporating Aqueous Solution by Molecular Dynamics Simulations.

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/LN00A032" target="_blank" >LN00A032: Struktura a dynamika komplexních molekulových systémů a biomolekul</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2003

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry. B

ISSN

1089-5647

e-ISSN

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Svazek periodika

107

Číslo periodika v rámci svazku

33

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

4

Strana od-do

8271-8274

Kód UT WoS článku

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EID výsledku v databázi Scopus

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