Computer Simulation of Water-Ice Transition in Hydrophobic Nanopores.

Kód výsledku v IS VaVaI

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Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Computer Simulation of Water-Ice Transition in Hydrophobic Nanopores.

Popis výsledku v původním jazyce

A series of molecular dynamics simulations is performed in order to examine in more detail the results of a previous simulation which shows that a thin film of water, when confined in a hydrophobic nanopore, freezes into a bilayer ice crystal composed oftwo layers of hexagonal rings. Three simulations are carried out and each starts with a different initial configuration but has the same number of molecules and the area density. We find that only in one case the confined water completely freezes into perfect bilayer ice whereas in other two cases, an imperfect crystalline structure consisting of hexagons of slightly different shapes is observed and this imperfection apparently hinders the growth of perfect bilayer crystal. After adjusting the area density to match spatial arrangements of molecules, the latter two systems are able to crystallize completely. Further analyses of these bilayer crystals provide more insightful explanation on the influence of the boundary condition and the

Název v anglickém jazyce

Computer Simulation of Water-Ice Transition in Hydrophobic Nanopores.

Popis výsledku anglicky

A series of molecular dynamics simulations is performed in order to examine in more detail the results of a previous simulation which shows that a thin film of water, when confined in a hydrophobic nanopore, freezes into a bilayer ice crystal composed oftwo layers of hexagonal rings. Three simulations are carried out and each starts with a different initial configuration but has the same number of molecules and the area density. We find that only in one case the confined water completely freezes into perfect bilayer ice whereas in other two cases, an imperfect crystalline structure consisting of hexagons of slightly different shapes is observed and this imperfection apparently hinders the growth of perfect bilayer crystal. After adjusting the area density to match spatial arrangements of molecules, the latter two systems are able to crystallize completely. Further analyses of these bilayer crystals provide more insightful explanation on the influence of the boundary condition and the

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

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Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2001

Kód důvěrnosti údajů

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

Název periodika

Physica A

ISSN

0378-4371

e-ISSN

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Svazek periodika

292

Číslo periodika v rámci svazku

N/A

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

15

Strana od-do

87-101

Kód UT WoS článku

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EID výsledku v databázi Scopus

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