Computer Simulation of Water-Ice Transition in Hydrophobic Nanopores.

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F01%3A27013103" target="_blank" >RIV/67985858:_____/01:27013103 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Computer Simulation of Water-Ice Transition in Hydrophobic Nanopores.

Original language description

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

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

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Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2001

Confidentiality

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

Name of the periodical

Physica A

ISSN

0378-4371

e-ISSN

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Volume of the periodical

292

Issue of the periodical within the volume

N/A

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

15

Pages from-to

87-101

UT code for WoS article

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EID of the result in the Scopus database

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