TY - JOUR
T1 - Phase transitions induced by nanoconfinement in liquid water
AU - Giovambattista, Nicolas
AU - Rossky, Peter J.
AU - Debenedetti, Pablo G.
PY - 2009/2/2
Y1 - 2009/2/2
N2 - We present results from molecular dynamics simulations of water confined by two parallel atomically detailed hydrophobic walls. Simulations are performed at T=300K and wall-wall separation d=0.6-1.6nm. At 0.7≤d≤0.9nm, a first order transition occurs between a bilayer liquid (BL) and a trilayer heterogeneous fluid (THF) as water density increases. The THF is characterized by a liquid (central) layer and two crystal-like layers next to the walls. The BL-THF transition involves freezing of the two surface layers in contact with the walls. At d=0.6nm, the THF transforms into a bilayer ice (BI) upon decompression. Both the BL-THF and BI-THF transitions are induced by the surface regular atomic-scale structure.
AB - We present results from molecular dynamics simulations of water confined by two parallel atomically detailed hydrophobic walls. Simulations are performed at T=300K and wall-wall separation d=0.6-1.6nm. At 0.7≤d≤0.9nm, a first order transition occurs between a bilayer liquid (BL) and a trilayer heterogeneous fluid (THF) as water density increases. The THF is characterized by a liquid (central) layer and two crystal-like layers next to the walls. The BL-THF transition involves freezing of the two surface layers in contact with the walls. At d=0.6nm, the THF transforms into a bilayer ice (BI) upon decompression. Both the BL-THF and BI-THF transitions are induced by the surface regular atomic-scale structure.
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U2 - 10.1103/PhysRevLett.102.050603
DO - 10.1103/PhysRevLett.102.050603
M3 - Article
C2 - 19257497
AN - SCOPUS:61549086250
SN - 0031-9007
VL - 102
JO - Physical review letters
JF - Physical review letters
IS - 5
M1 - 050603
ER -