Abstract
We performed molecular dynamics simulations of water confined to Hydrophobic slit nanopores. Two five-site potential models of water were employed: the ST2 model and the TIP5F model. The simulations confirm our previous simulation results on basis of the four-site TIF4P model of water, that is, upon cooling the confined liquid water may undergo a first-order phase transition to either a bilayer crystalline ice phase or to a bilayer amorphous ice. The selection of the bilayer crystalline phase occurs at the constant normal pressure condition whereas the selection of the bilayer amorphous ice phase is likely to occur at the fixed pore-width condition. This computer-simulation generated ice form, if confirmed by crystallographic or spectroscopic experiments, may be a candidate for "ice XIII", provided that purely quasi twodimensional ice forms (metastable in vacuum) can be viewed as a stand-alone solid phase of ice.
| Original language | English |
|---|---|
| Pages (from-to) | 619-626 |
| Number of pages | 8 |
| Journal | Molecular Simulation |
| Volume | 29 |
| Issue number | 10-11 |
| DOIs | |
| Publication status | Published - Aug 1 2003 |
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Keywords
- Bilayer ice
- Ice XIII
- ST2
- TIP5P
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
Formation of quasi two-dimensional bilayer ice in hydrophobic slits : A possible candidate for ice XIII? / Bai, J.; Zeng, X. C.; Koga, Kenichiro; Tanaka, Hideki.
In: Molecular Simulation, Vol. 29, No. 10-11, 01.08.2003, p. 619-626.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Formation of quasi two-dimensional bilayer ice in hydrophobic slits
T2 - A possible candidate for ice XIII?
AU - Bai, J.
AU - Zeng, X. C.
AU - Koga, Kenichiro
AU - Tanaka, Hideki
PY - 2003/8/1
Y1 - 2003/8/1
N2 - We performed molecular dynamics simulations of water confined to Hydrophobic slit nanopores. Two five-site potential models of water were employed: the ST2 model and the TIP5F model. The simulations confirm our previous simulation results on basis of the four-site TIF4P model of water, that is, upon cooling the confined liquid water may undergo a first-order phase transition to either a bilayer crystalline ice phase or to a bilayer amorphous ice. The selection of the bilayer crystalline phase occurs at the constant normal pressure condition whereas the selection of the bilayer amorphous ice phase is likely to occur at the fixed pore-width condition. This computer-simulation generated ice form, if confirmed by crystallographic or spectroscopic experiments, may be a candidate for "ice XIII", provided that purely quasi twodimensional ice forms (metastable in vacuum) can be viewed as a stand-alone solid phase of ice.
AB - We performed molecular dynamics simulations of water confined to Hydrophobic slit nanopores. Two five-site potential models of water were employed: the ST2 model and the TIP5F model. The simulations confirm our previous simulation results on basis of the four-site TIF4P model of water, that is, upon cooling the confined liquid water may undergo a first-order phase transition to either a bilayer crystalline ice phase or to a bilayer amorphous ice. The selection of the bilayer crystalline phase occurs at the constant normal pressure condition whereas the selection of the bilayer amorphous ice phase is likely to occur at the fixed pore-width condition. This computer-simulation generated ice form, if confirmed by crystallographic or spectroscopic experiments, may be a candidate for "ice XIII", provided that purely quasi twodimensional ice forms (metastable in vacuum) can be viewed as a stand-alone solid phase of ice.
KW - Bilayer ice
KW - Ice XIII
KW - ST2
KW - TIP5P
UR - http://www.scopus.com/inward/record.url?scp=17444410774&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=17444410774&partnerID=8YFLogxK
U2 - 10.1080/0892702031000103158
DO - 10.1080/0892702031000103158
M3 - Article
AN - SCOPUS:17444410774
VL - 29
SP - 619
EP - 626
JO - Molecular Simulation
JF - Molecular Simulation
SN - 0892-7022
IS - 10-11
ER -