Abstract
The kinetics of ice growth on the secondary prismatic plane {1210} and the basal plane {0001} is studied by Molecular Dynamics simulations. The simulation system initially consists of a slab of ice in contact with a layer of water on one side, and vacuum on the other side. The remaining surface of the water layer is also facing vacuum. The time evolution of the system shows the crystallization of the liquid water and the evaporation of very few molecules at the free surfaces. The ice vapour interfaces are wet on both sides by identical thin layers of liquid water, strongly suggesting that the system has reached its equilibrium state. To analyse the results, we have developed a new method to discriminate whether a molecule belongs to the ice lattice or is in liquid state. Using this method to monitor the number of ice molecules as a function of time, we find that the freezing is much faster on the prismatic plane than on the basal plane. For the prismatic plane, irregularities in the surface of the solid phase are observed during the growing period contrasting with a smooth interface on the basal plane at all times. We studied three different temperatures and found that the rate of crystallization decreases with temperature for the prismatic plane, while no conclusive behaviour was found for the basal plane growth.
| Original language | English |
|---|---|
| Pages (from-to) | 2957-2967 |
| Number of pages | 11 |
| Journal | Molecular Physics |
| Volume | 103 |
| Issue number | 21-23 SPEC. ISS. |
| DOIs | |
| Publication status | Published - 1 Nov 2005 |
| Externally published | Yes |
Fingerprint
Keywords
- Ice growth
- Molecular dynamics simulations
- Supercooled water
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
Molecular dynamics simulations of ice growth from supercooled water. / Carignano, Marcelo; Shepson, P. B.; Szleifer, I.
In: Molecular Physics, Vol. 103, No. 21-23 SPEC. ISS., 01.11.2005, p. 2957-2967.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Molecular dynamics simulations of ice growth from supercooled water
AU - Carignano, Marcelo
AU - Shepson, P. B.
AU - Szleifer, I.
PY - 2005/11/1
Y1 - 2005/11/1
N2 - The kinetics of ice growth on the secondary prismatic plane {1210} and the basal plane {0001} is studied by Molecular Dynamics simulations. The simulation system initially consists of a slab of ice in contact with a layer of water on one side, and vacuum on the other side. The remaining surface of the water layer is also facing vacuum. The time evolution of the system shows the crystallization of the liquid water and the evaporation of very few molecules at the free surfaces. The ice vapour interfaces are wet on both sides by identical thin layers of liquid water, strongly suggesting that the system has reached its equilibrium state. To analyse the results, we have developed a new method to discriminate whether a molecule belongs to the ice lattice or is in liquid state. Using this method to monitor the number of ice molecules as a function of time, we find that the freezing is much faster on the prismatic plane than on the basal plane. For the prismatic plane, irregularities in the surface of the solid phase are observed during the growing period contrasting with a smooth interface on the basal plane at all times. We studied three different temperatures and found that the rate of crystallization decreases with temperature for the prismatic plane, while no conclusive behaviour was found for the basal plane growth.
AB - The kinetics of ice growth on the secondary prismatic plane {1210} and the basal plane {0001} is studied by Molecular Dynamics simulations. The simulation system initially consists of a slab of ice in contact with a layer of water on one side, and vacuum on the other side. The remaining surface of the water layer is also facing vacuum. The time evolution of the system shows the crystallization of the liquid water and the evaporation of very few molecules at the free surfaces. The ice vapour interfaces are wet on both sides by identical thin layers of liquid water, strongly suggesting that the system has reached its equilibrium state. To analyse the results, we have developed a new method to discriminate whether a molecule belongs to the ice lattice or is in liquid state. Using this method to monitor the number of ice molecules as a function of time, we find that the freezing is much faster on the prismatic plane than on the basal plane. For the prismatic plane, irregularities in the surface of the solid phase are observed during the growing period contrasting with a smooth interface on the basal plane at all times. We studied three different temperatures and found that the rate of crystallization decreases with temperature for the prismatic plane, while no conclusive behaviour was found for the basal plane growth.
KW - Ice growth
KW - Molecular dynamics simulations
KW - Supercooled water
UR - http://www.scopus.com/inward/record.url?scp=31744449643&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=31744449643&partnerID=8YFLogxK
U2 - 10.1080/00268970500243796
DO - 10.1080/00268970500243796
M3 - Article
AN - SCOPUS:31744449643
VL - 103
SP - 2957
EP - 2967
JO - Molecular Physics
JF - Molecular Physics
SN - 0026-8976
IS - 21-23 SPEC. ISS.
ER -