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Record #159408:

Molecular dynamics simulation of the ice nucleation and growth process leading to water freezing / Masakazu Matsumoto, Shinji Saito, Iwao Ohmine.

Title: Molecular dynamics simulation of the ice nucleation and growth process leading to water freezing / Masakazu Matsumoto, Shinji Saito, Iwao Ohmine.
Author(s): Matsumoto, Masakazu.
Saito, Shinji.
Ohmine, Iwao.
Date: 2002.
In: Nature. (2002.), Vol. 416(6879) (2002)
Abstract: Presents molecular dynamics trajectory capturing molecular processes involved in freezing of pure water, finding nucleation takes place when sufficient long-lived hydrogen bonds develop spontaneously to form compact initial nucleus, which then changes shape and size until reaching stage of rapid expansion, resulting in total crystallization. Molecular dynamics studied here are under constant temperature and constant volume conditions, but recommends further study of density fluctuations and construction and evaluation of free energy surface along "ordering parameter" to enable assessment of nucleation-rate theory and aid in identifying intrinsic dynamical effects controlling water freezing.
Notes:

Nature. Vol. 416(6879) :409-413 (2002).

Keywords: 551.322 -- Ice and snow.
536.421.4 -- Freezing.
548 -- Crystallography.
519.673 -- Modelling.
E4 -- Glaciology: physics and chemistry of ice.
SPRI record no.: 159408

MARCXML

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245 10 ‡aMolecular dynamics simulation of the ice nucleation and growth process leading to water freezing /‡cMasakazu Matsumoto, Shinji Saito, Iwao Ohmine.
260 ## ‡a[S.l.] :‡b[s.n.],‡c2002.
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500 ## ‡aNature. Vol. 416(6879) :409-413 (2002).
520 3# ‡aPresents molecular dynamics trajectory capturing molecular processes involved in freezing of pure water, finding nucleation takes place when sufficient long-lived hydrogen bonds develop spontaneously to form compact initial nucleus, which then changes shape and size until reaching stage of rapid expansion, resulting in total crystallization. Molecular dynamics studied here are under constant temperature and constant volume conditions, but recommends further study of density fluctuations and construction and evaluation of free energy surface along "ordering parameter" to enable assessment of nucleation-rate theory and aid in identifying intrinsic dynamical effects controlling water freezing.
650 07 ‡a551.322 -- Ice and snow.‡2udc
650 07 ‡a536.421.4 -- Freezing.‡2udc
650 07 ‡a548 -- Crystallography.‡2udc
650 07 ‡a519.673 -- Modelling.‡2udc
650 07 ‡aE4 -- Glaciology: physics and chemistry of ice.‡2local
700 1# ‡aSaito, Shinji.
700 1# ‡aOhmine, Iwao.
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